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Compound Detail

CHEMBL155625

INDOLE-3-CARBINOL
🧪 Phase II
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🧪 Phase II
OCc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155625
Name INDOLE-3-CARBINOL
Phase Phase II
Structure Type MOL
InChI Key IVYPNXXAYMYVSP-UHFFFAOYSA-N

Known Names

Indole 3-carbinol Indole-3-carbinol NSC-525801
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
20
Publications
3
Known Names
4
Indications

Molecular Properties

147.2
MW (Da)
1.66
ALogP
1
HBA
2
HBD
36.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C9H9NO
MW 147.18
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness 0.30

Indications

Obesity Breast Neoplasms Neoplasms Tobacco Use Disorder

Activity Summary

EC50 5 meas. best 3.92
IC50 3 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GL261
CHEMBL4483239
 IC50 4.0 4.0 100000.0 1
Unchecked
CHEMBL612545
 EC50 3.92 3.32 119000.0 4
U-251
CHEMBL615022
 EC50 3.41 3.41 390000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 72.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GL261 IC50 = 100000.0 nM 4.0 Anti-proliferative activity against mouse GL261 cells assessed as cell viability... 37861443
Unchecked EC50 = 119000.0 nM 3.92 Cytotoxicity against human IN1528 cells assessed as decrease in cell proliferati... 28256372
Unchecked EC50 = 290000.0 nM 3.54 Cytotoxicity against human U87 cells assessed as decrease in cell proliferation ... 28256372
U-251 EC50 = 390000.0 nM 3.41 Cytotoxicity against human U251 cells assessed as decrease in cell proliferation... 28256372
Unchecked EC50 = 950000.0 nM 3.02 Cytotoxicity against human IN1472 cells assessed as decrease in cell proliferati... 28256372
Unchecked EC50 = 1580000.0 nM 2.8 Cytotoxicity against human IN1760 cells assessed as decrease in cell proliferati... 28256372

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
28256372 10.1016/j.bmcl.2017.02.033 Unchecked 4
22672981 10.1016/j.bmc.2012.05.020 Plenodomus lingam 3
12459019 10.1021/jm010481c Sulfotransferase 1A1 3
11752118 10.1124/jpet.300.1.206 Solute carrier organic anion transporter family member 1A4 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
23419325 10.1016/j.bmc.2013.01.032 NON-PROTEIN TARGET 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
37861443 10.1021/acs.jmedchem.3c01090 GL261 1
37861443 10.1021/acs.jmedchem.3c01090 U-87 MG 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
28406627 10.1021/acs.jmedchem.6b01593 G-protein coupled receptor 84 1
28256372 10.1016/j.bmcl.2017.02.033 U-251 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
22672981 10.1016/j.bmc.2012.05.020 No relevant target 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
11752103 10.1124/jpet.300.1.97 ATP-binding cassette sub-family C member 2 1
12065443 10.1124/dmd.30.7.838 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine