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Compound Detail

CHEMBL147741

3-FORMYLINDOLE
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O=Cc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147741
Name 3-FORMYLINDOLE
Phase Preclinical
Structure Type MOL
InChI Key OLNJUISKUQQNIM-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

145.2
MW (Da)
1.98
ALogP
1
HBA
1
HBD
32.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H7NO
MW 145.16
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness 0.09

Activity Summary

IC50 7 meas. best 7.16
Ki 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L5178Y
CHEMBL614720
 IC50 7.16 7.16 69.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.12 6.12 760.0 1
Unchecked
CHEMBL612545
 IC50 5.03 5.03 9350.0 1
Cytochrome P450 2A6
CHEMBL5282
 Ki 4.96 4.96 11000.0 1
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 IC50 4.64 4.64 22700.0 1
Cytochrome P450 2A6
CHEMBL5282
 IC50 4.1 4.1 79000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L5178Y IC50 = 69.0 nM 7.16 Anticancer activity against mouse L5178Y assessed as cell growth inhibition by [... 33940466
NON-PROTEIN TARGET IC50 = 760.0 nM 6.12 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 27919656
Unchecked IC50 = 9350.0 nM 5.03 Antiproliferative activity against human MCF7/DOX cells assessed as inhibition o... 32531682
Cytochrome P450 2A6 Ki = 11000.0 nM 4.96 Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum... 25458499
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 22700.0 nM 4.64 Inhibition of IMPDH2 16483769
Cytochrome P450 2A6 IC50 = 79000.0 nM 4.1 Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum... 25458499

Literature References

PubMed DOI Target Context # Activities
11052720 10.1021/jf990685q Cryphonectria parasitica 4
22738079 10.1021/jf301570y Phytophthora capsici 4
25458499 10.1016/j.bmc.2014.10.001 Cytochrome P450 2A6 3
22769561 10.1021/jf302075w Meloidogyne incognita 2
19640715 10.1016/j.bmcl.2009.07.082 Unchecked 2
27919656 10.1016/j.bmcl.2016.11.069 NON-PROTEIN TARGET 2
29254897 10.1016/j.bmc.2017.12.011 Tyrosinase 2
33940466 10.1016/j.ejmech.2021.113491 L5178Y 2
22694318 10.1021/np3002833 A549 1
22694318 10.1021/np3002833 KETR3 1
22694318 10.1021/np3002833 Bel-7402 1
22694318 10.1021/np3002833 MCF7 1
22694318 10.1021/np3002833 BGC-823 1
32531682 10.1016/j.ejmech.2020.112359 Unchecked 1
21126022 10.1021/jm1010572 Pteridine reductase 1 1
21126022 10.1021/jm1010572 Bifunctional dihydrofolate reductase-thymidylate synthase 1
21126022 10.1021/jm1010572 Dihydrofolate reductase 1
8691214 10.1021/np50126a026 Unchecked 1
16483769 10.1016/j.bmcl.2006.01.089 Inosine-5'-monophosphate dehydrogenase 2 1
9836614 10.1021/jm980228l Tubulin 1

Data from ChEMBL 36 via Core Engine