Marinoquinoline B

Details

• Internal ID: 5908cdb8-9734-485f-9200-76073df1fa03
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
• IUPAC Name: 4-(2-methylpropyl)-3H-pyrrolo[2,3-c]quinoline
• InChI: InChI=1S/C15H16N2/c1-10(2)9-14-15-12(7-8-16-15)11-5-3-4-6-13(11)17-14/h3-8,10,16H,9H2,1-2H3
• InChI Key: LEWFRNLLNXKYJJ-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆N₂
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.131348519 g/mol
• Topological Polar Surface Area (TPSA): 28.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL4169239
• SCHEMBL17867413
• CHEBI:67840
• BDBM50603967
• 4-Isobutyl-3H-pyrrolo[2,3-c]quinoline
• Q27136316

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6111	61.11%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6911	69.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9277	92.77%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6026	60.26%
P-glycoprotein inhibitior	-	0.9440	94.40%
P-glycoprotein substrate	-	0.6848	68.48%
CYP3A4 substrate	-	0.5644	56.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3514	35.14%
CYP3A4 inhibition	+	0.5751	57.51%
CYP2C9 inhibition	-	0.8388	83.88%
CYP2C19 inhibition	-	0.5812	58.12%
CYP2D6 inhibition	+	0.7769	77.69%
CYP1A2 inhibition	+	0.8282	82.82%
CYP2C8 inhibition	+	0.4706	47.06%
CYP inhibitory promiscuity	+	0.5228	52.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7168	71.68%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.5182	51.82%
Skin irritation	-	0.6411	64.11%
Skin corrosion	-	0.8835	88.35%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3774	37.74%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.8398	83.98%
skin sensitisation	-	0.7823	78.23%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7045	70.45%
Acute Oral Toxicity (c)	III	0.7459	74.59%
Estrogen receptor binding	+	0.8410	84.10%
Androgen receptor binding	+	0.6452	64.52%
Thyroid receptor binding	+	0.6316	63.16%
Glucocorticoid receptor binding	+	0.6099	60.99%
Aromatase binding	+	0.7821	78.21%
PPAR gamma	-	0.6300	63.00%
Honey bee toxicity	-	0.9199	91.99%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.7565	75.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.79%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.80%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.08%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.12%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.09%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.34%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	85.30%	93.31%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.79%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.32%	96.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	84.01%	95.00%
CHEMBL230	P35354	Cyclooxygenase-2	83.35%	89.63%
CHEMBL1937	Q92769	Histone deacetylase 2	82.87%	94.75%
CHEMBL1781	P11387	DNA topoisomerase I	81.21%	97.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.55%	87.45%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.15%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52952003
• LOTUS: LTS0231519
• wikiData: Q27136316