Penicinoline

Details

• Internal ID: 3565bd5a-6108-43c3-8023-8bc78b8d8754
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: 4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylic acid
• InChI: InChI=1S/C14H10N2O3/c17-13-8-4-1-2-5-9(8)16-12(11(13)14(18)19)10-6-3-7-15-10/h1-7,15H,(H,16,17)(H,18,19)
• InChI Key: DWKAQISLZUQZNU-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀N₂O₃
• Molecular Weight: 254.24 g/mol
• Exact Mass: 254.06914219 g/mol
• Topological Polar Surface Area (TPSA): 82.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL1084651
• AKOS040754917
• 4-Oxo-2-(1H-pyrrol-2-yl)-1,4-dihydroquinoline-3-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	-	0.6113	61.13%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8211	82.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9233	92.33%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6946	69.46%
P-glycoprotein inhibitior	-	0.9189	91.89%
P-glycoprotein substrate	-	0.9308	93.08%
CYP3A4 substrate	-	0.5574	55.74%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	-	0.9047	90.47%
CYP3A4 inhibition	-	0.7445	74.45%
CYP2C9 inhibition	-	0.7947	79.47%
CYP2C19 inhibition	-	0.6500	65.00%
CYP2D6 inhibition	-	0.6505	65.05%
CYP1A2 inhibition	+	0.8492	84.92%
CYP2C8 inhibition	-	0.7538	75.38%
CYP inhibitory promiscuity	-	0.7922	79.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6633	66.33%
Eye corrosion	-	0.9947	99.47%
Eye irritation	-	0.5921	59.21%
Skin irritation	-	0.8279	82.79%
Skin corrosion	-	0.9613	96.13%
Ames mutagenesis	-	0.6544	65.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.8525	85.25%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.9062	90.62%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4600	46.00%
Acute Oral Toxicity (c)	III	0.4271	42.71%
Estrogen receptor binding	-	0.4835	48.35%
Androgen receptor binding	+	0.7782	77.82%
Thyroid receptor binding	+	0.5204	52.04%
Glucocorticoid receptor binding	+	0.8246	82.46%
Aromatase binding	+	0.8187	81.87%
PPAR gamma	+	0.8329	83.29%
Honey bee toxicity	-	0.9481	94.81%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.7986	79.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.11%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.86%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.77%	94.62%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.91%	94.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.31%	91.71%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.08%	94.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.78%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.41%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.81%	93.99%
CHEMBL4040	P28482	MAP kinase ERK2	84.31%	83.82%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.03%	88.56%
CHEMBL2535	P11166	Glucose transporter	83.83%	98.75%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.78%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.04%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46890175
• LOTUS: LTS0069865
• wikiData: Q104990581