Ly-364947

Details

• Internal ID: 4e6c66f0-5d82-4e49-909b-9d93dc58dba0
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives
• IUPAC Name: 4-(5-pyridin-2-yl-1H-pyrazol-4-yl)quinoline
• InChI: InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
• InChI Key: IBCXZJCWDGCXQT-UHFFFAOYSA-N
• Popularity: 190 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂N₄
• Molecular Weight: 272.30 g/mol
• Exact Mass: 272.106196400 g/mol
• Topological Polar Surface Area (TPSA): 54.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• LY-364947
• LY364947
• 4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE
• 4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)quinoline
• LY 364947
• TGF-beta RI Kinase Inhibitor
• HTS 466284
• 4-(5-pyridin-2-yl-1H-pyrazol-4-yl)quinoline
• HTS-466284
• HTS466284
• 4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
• CHEMBL261454
• TbetaR-I Inhibitor
• 4-(3-pyridin-2-yl)(1h)-pyrazol-4-yl quinoline
• 4-[5-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
• SR-01000385325
• MFCD00800758
• Quinoline, 4-[3-(2-pyridinyl)-1H-pyrazol-4-yl]-
• 1py5
• Peakdale1_000394
• 4-[3-(2-pyridinyl)-1H-pyrazol-4-yl]-quinoline
• SCHEMBL373665
• GTPL6050
• Isoxazol-5-ylmethyl-methylamine
• SCHEMBL21233972
• BDBM21492
• CHEBI:91198
• CHEBI:92118
• HMS519B20
• DTXSID90332266
• EX-A133
• HMS2043N21
• HMS3229M09
• HMS3269P09
• HMS3648O10
• HMS3677D10
• HMS3742E17
• BCP05350
• WQA12953
• s2805
• AKOS015854224
• AKOS025394671
• AKOS026750326
• BCP9000886
• CCG-206795
• CS-3451
• DB03921
• PS-7269
• SB19489
• NCGC00167839-01
• NCGC00167839-15
• AC-30262
• HY-13462
• PY1
• FT-0676988
• 4-[3-(2-pyridyl)-1H-pyrazol-4-yl]quinoline
• LY-364947, >=98% (HPLC)
• 3-(Pyridin-2-yl)-4-(4-quinonyl)]-1H-pyrazole
• A873615
• J-513403
• SR-01000385325-1
• SR-01000385325-2
• BRD-K06234293-001-01-8
• Q27088977
• LY-364947;4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]-quinoline;[3-(Pyridin-2-yl)-4-(4-quinonyl)]-1H-pyrazole

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	-	0.5203	52.03%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8352	83.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9437	94.37%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8977	89.77%
P-glycoprotein inhibitior	-	0.8007	80.07%
P-glycoprotein substrate	-	0.7527	75.27%
CYP3A4 substrate	+	0.5140	51.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7841	78.41%
CYP3A4 inhibition	+	0.7739	77.39%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5288	52.88%
CYP2D6 inhibition	-	0.7364	73.64%
CYP1A2 inhibition	+	0.9798	97.98%
CYP2C8 inhibition	+	0.7803	78.03%
CYP inhibitory promiscuity	+	0.9090	90.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6966	69.66%
Eye corrosion	-	0.9962	99.62%
Eye irritation	+	0.8411	84.11%
Skin irritation	+	0.5718	57.18%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5856	58.56%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.8199	81.99%
skin sensitisation	-	0.8918	89.18%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6702	67.02%
Acute Oral Toxicity (c)	III	0.5379	53.79%
Estrogen receptor binding	+	0.9887	98.87%
Androgen receptor binding	+	0.6806	68.06%
Thyroid receptor binding	+	0.8971	89.71%
Glucocorticoid receptor binding	+	0.9290	92.90%
Aromatase binding	+	0.9825	98.25%
PPAR gamma	+	0.9321	93.21%
Honey bee toxicity	-	0.8219	82.19%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8219	82.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4267	P37173	TGF-beta receptor type II	93.80%	88.18%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	93.58%	96.47%
CHEMBL3038469	P24941	CDK2/Cyclin A	92.57%	91.38%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.51%	93.10%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	91.10%	89.44%
CHEMBL5903	Q04771	Activin receptor type-1	90.93%	89.93%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	90.64%	85.49%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.68%	97.53%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.70%	91.11%
CHEMBL2535	P11166	Glucose transporter	87.31%	98.75%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	87.18%	88.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.02%	86.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.89%	92.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.36%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.36%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	86.21%	92.97%
CHEMBL2581	P07339	Cathepsin D	86.10%	98.95%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.10%	92.67%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.78%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.95%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	84.34%	92.51%
CHEMBL1951	P21397	Monoamine oxidase A	83.22%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	83.06%	90.17%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	82.74%	95.50%
CHEMBL4439	P36897	TGF-beta receptor type I	82.57%	98.16%
CHEMBL255	P29275	Adenosine A2b receptor	82.10%	98.59%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.87%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.18%	94.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.03%	97.00%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	80.79%	96.42%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.74%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.28%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 447966
• LOTUS: LTS0033571
• wikiData: Q27088977