Penicinoline E

Details

• Internal ID: 3e687df5-1bcc-4ce4-9d45-f062fb95325f
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: 2-(1H-pyrrol-2-yl)-1H-quinolin-4-one
• InChI: InChI=1S/C13H10N2O/c16-13-8-12(11-6-3-7-14-11)15-10-5-2-1-4-9(10)13/h1-8,14H,(H,15,16)
• InChI Key: FXVAPTYMWWKGAK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀N₂O
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.079312947 g/mol
• Topological Polar Surface Area (TPSA): 44.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEBI:207455
• 2-(1H-pyrrol-2-yl)-1H-quinolin-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6676	66.76%
Blood Brain Barrier	+	0.6629	66.29%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8043	80.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.9585	95.85%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5323	53.23%
P-glycoprotein inhibitior	-	0.9383	93.83%
P-glycoprotein substrate	-	0.9512	95.12%
CYP3A4 substrate	-	0.5443	54.43%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8320	83.20%
CYP3A4 inhibition	-	0.5557	55.57%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	-	0.7372	73.72%
CYP2D6 inhibition	+	0.8595	85.95%
CYP1A2 inhibition	+	0.9031	90.31%
CYP2C8 inhibition	-	0.8308	83.08%
CYP inhibitory promiscuity	+	0.6344	63.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9323	93.23%
Carcinogenicity (trinary)	Non-required	0.5936	59.36%
Eye corrosion	-	0.9906	99.06%
Eye irritation	+	0.5443	54.43%
Skin irritation	-	0.8049	80.49%
Skin corrosion	-	0.9693	96.93%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6817	68.17%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5073	50.73%
skin sensitisation	-	0.9108	91.08%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5642	56.42%
Acute Oral Toxicity (c)	III	0.5768	57.68%
Estrogen receptor binding	+	0.8850	88.50%
Androgen receptor binding	+	0.6638	66.38%
Thyroid receptor binding	+	0.6802	68.02%
Glucocorticoid receptor binding	+	0.7314	73.14%
Aromatase binding	+	0.9425	94.25%
PPAR gamma	+	0.8062	80.62%
Honey bee toxicity	-	0.8803	88.03%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.5839	58.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.29%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.85%	98.95%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	92.22%	81.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.78%	93.99%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.01%	94.62%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.18%	92.67%
CHEMBL255	P29275	Adenosine A2b receptor	86.90%	98.59%
CHEMBL2535	P11166	Glucose transporter	85.44%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.42%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.58%	91.71%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.54%	94.23%
CHEMBL5443	O00311	Cell division cycle 7-related protein kinase	80.34%	96.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71480896
• LOTUS: LTS0158121
• wikiData: Q77484439