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Indimicin E

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 7015279c-1994-4bcb-9d6f-e310a2c255c8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name (3R)-5-chloro-3-[4-(5-chloro-1H-indol-3-yl)-1-methylpyrrol-3-yl]-1,3-dimethyl-2H-indole
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H21Cl2N3/c1-23(13-28(3)22-7-5-15(25)9-19(22)23)20-12-27(2)11-18(20)17-10-26-21-6-4-14(24)8-16(17)21/h4-12,26H,13H2,1-3H3/t23-/m0/s1
InChI Key CMOISPAWONHXEH-QHCPKHFHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H21Cl2N3
Molecular Weight 410.30 g/mol
Exact Mass 409.1112531 g/mol
Topological Polar Surface Area (TPSA) 24.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.24
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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CHEMBL3326891

2D Structure

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2D Structure of Indimicin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 + 0.6082 60.82%
Blood Brain Barrier + 0.7820 78.20%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5674 56.74%
OATP2B1 inhibitior - 0.8498 84.98%
OATP1B1 inhibitior + 0.8634 86.34%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9936 99.36%
P-glycoprotein inhibitior + 0.6357 63.57%
P-glycoprotein substrate - 0.5128 51.28%
CYP3A4 substrate + 0.6913 69.13%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.6955 69.55%
CYP3A4 inhibition + 0.6530 65.30%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.7388 73.88%
CYP2D6 inhibition + 0.5990 59.90%
CYP1A2 inhibition + 0.8457 84.57%
CYP2C8 inhibition - 0.6652 66.52%
CYP inhibitory promiscuity + 0.9749 97.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4968 49.68%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9782 97.82%
Skin irritation - 0.7310 73.10%
Skin corrosion - 0.9193 91.93%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8727 87.27%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.7587 75.87%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6559 65.59%
Acute Oral Toxicity (c) III 0.5064 50.64%
Estrogen receptor binding + 0.8963 89.63%
Androgen receptor binding + 0.7096 70.96%
Thyroid receptor binding + 0.8825 88.25%
Glucocorticoid receptor binding + 0.8551 85.51%
Aromatase binding + 0.7309 73.09%
PPAR gamma + 0.8102 81.02%
Honey bee toxicity - 0.8870 88.70%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9748 97.48%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.52% 94.45%
CHEMBL3492 P49721 Proteasome Macropain subunit 95.74% 90.24%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.25% 93.40%
CHEMBL222 P23975 Norepinephrine transporter 93.84% 96.06%
CHEMBL4208 P20618 Proteasome component C5 93.77% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.65% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 93.31% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.05% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 91.14% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.74% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.25% 94.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 90.18% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 89.55% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.36% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.74% 98.95%
CHEMBL2000 P03952 Plasma kallikrein 88.32% 93.92%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.54% 86.92%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.02% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.69% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.02% 97.31%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.56% 95.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.55% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.53% 89.62%
CHEMBL238 Q01959 Dopamine transporter 84.86% 95.88%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.51% 96.39%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 81.86% 98.33%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.52% 92.67%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.39% 85.00%
CHEMBL2820 P03951 Coagulation factor XI 81.22% 95.29%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.80% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.54% 97.79%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.47% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.40% 96.77%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.11% 90.24%

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 86342742
LOTUS LTS0139325
wikiData Q77420530