Cribrostatin 1

Details

• Internal ID: ce0806d1-5494-4b62-aa95-368729f6a93b
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
• IUPAC Name: 7-amino-1,6-dimethylisoquinoline-5,8-dione
• SMILES (Canonical): CC1=C(C(=O)C2=C(C1=O)C=CN=C2C)N
• SMILES (Isomeric): CC1=C(C(=O)C2=C(C1=O)C=CN=C2C)N
• InChI: InChI=1S/C11H10N2O2/c1-5-9(12)11(15)8-6(2)13-4-3-7(8)10(5)14/h3-4H,12H2,1-2H3
• InChI Key: PVXRJIBOPHKMSE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀N₂O₂
• Molecular Weight: 202.21 g/mol
• Exact Mass: 202.074227566 g/mol
• Topological Polar Surface Area (TPSA): 73.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL497103

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5747	57.47%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.5836	58.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9717	97.17%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8416	84.16%
P-glycoprotein inhibitior	-	0.9654	96.54%
P-glycoprotein substrate	-	0.8964	89.64%
CYP3A4 substrate	-	0.6122	61.22%
CYP2C9 substrate	-	0.7905	79.05%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	-	0.6176	61.76%
CYP2C9 inhibition	+	0.6489	64.89%
CYP2C19 inhibition	+	0.6742	67.42%
CYP2D6 inhibition	-	0.7315	73.15%
CYP1A2 inhibition	+	0.7474	74.74%
CYP2C8 inhibition	-	0.8447	84.47%
CYP inhibitory promiscuity	+	0.8503	85.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4316	43.16%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.6146	61.46%
Skin irritation	-	0.7845	78.45%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	+	0.6546	65.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5814	58.14%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.8396	83.96%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6017	60.17%
Acute Oral Toxicity (c)	III	0.6370	63.70%
Estrogen receptor binding	-	0.6526	65.26%
Androgen receptor binding	+	0.5356	53.56%
Thyroid receptor binding	-	0.7180	71.80%
Glucocorticoid receptor binding	-	0.6538	65.38%
Aromatase binding	+	0.5737	57.37%
PPAR gamma	-	0.8569	85.69%
Honey bee toxicity	-	0.9313	93.13%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.6025	60.25%

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	92.05%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.29%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.87%	93.65%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.49%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.30%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.28%	96.09%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	84.14%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.33%	96.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.26%	94.42%
CHEMBL1951	P21397	Monoamine oxidase A	83.20%	91.49%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.83%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.73%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.60%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10330480
• LOTUS: LTS0008314
• wikiData: Q105215660