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(3Z)-3-[5-(1H-indol-3-yl)-2-oxo-1H-pyrrol-3-ylidene]-1H-indol-2-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d3b02d30-b170-4a52-8d9a-0bd6f6ffa722
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name (3Z)-3-[5-(1H-indol-3-yl)-2-oxo-1H-pyrrol-3-ylidene]-1H-indol-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21H,(H,22,25)(H,23,24)/b18-13-
InChI Key OJUJNNKCVPCATE-AQTBWJFISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H13N3O2
Molecular Weight 327.30 g/mol
Exact Mass 327.100776666 g/mol
Topological Polar Surface Area (TPSA) 74.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3Z)-3-[5-(1H-indol-3-yl)-2-oxo-1H-pyrrol-3-ylidene]-1H-indol-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 + 0.5307 53.07%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Plasma membrane 0.5575 55.75%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8981 89.81%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7633 76.33%
P-glycoprotein inhibitior - 0.7700 77.00%
P-glycoprotein substrate - 0.8090 80.90%
CYP3A4 substrate + 0.6131 61.31%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.8843 88.43%
CYP3A4 inhibition + 0.6126 61.26%
CYP2C9 inhibition + 0.8435 84.35%
CYP2C19 inhibition + 0.6542 65.42%
CYP2D6 inhibition - 0.5311 53.11%
CYP1A2 inhibition + 0.8920 89.20%
CYP2C8 inhibition - 0.7808 78.08%
CYP inhibitory promiscuity + 0.9317 93.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8843 88.43%
Carcinogenicity (trinary) Non-required 0.4869 48.69%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.8582 85.82%
Skin irritation - 0.8331 83.31%
Skin corrosion - 0.9617 96.17%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4071 40.71%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.9184 91.84%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.6576 65.76%
Acute Oral Toxicity (c) III 0.5488 54.88%
Estrogen receptor binding + 0.8987 89.87%
Androgen receptor binding + 0.8690 86.90%
Thyroid receptor binding - 0.6209 62.09%
Glucocorticoid receptor binding + 0.8190 81.90%
Aromatase binding + 0.6421 64.21%
PPAR gamma + 0.8447 84.47%
Honey bee toxicity - 0.7435 74.35%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9221 92.21%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 97.27% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.80% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.54% 94.62%
CHEMBL2581 P07339 Cathepsin D 94.20% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 94.20% 91.49%
CHEMBL299 P17252 Protein kinase C alpha 93.91% 98.03%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 91.75% 92.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.49% 85.14%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 90.67% 81.14%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.29% 83.10%
CHEMBL1937 Q92769 Histone deacetylase 2 89.90% 94.75%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.85% 94.08%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 89.06% 91.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.58% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.51% 82.69%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.09% 94.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.52% 88.56%
CHEMBL2535 P11166 Glucose transporter 86.72% 98.75%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.41% 80.96%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.37% 83.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 84.88% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.84% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.07% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 83.91% 89.63%
CHEMBL308 P06493 Cyclin-dependent kinase 1 83.62% 91.73%
CHEMBL3524 P56524 Histone deacetylase 4 83.17% 92.97%
CHEMBL2996 Q05655 Protein kinase C delta 83.13% 97.79%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.01% 90.71%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 81.93% 93.24%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.68% 85.49%
CHEMBL255 P29275 Adenosine A2b receptor 81.16% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.59% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.50% 92.88%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 15086286
LOTUS LTS0222064
wikiData Q105193288