Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL394883

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394883
Phase Preclinical
Structure Type MOL
InChI Key FABLAHMQSQFDHR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.69
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17NO3
MW 331.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.06

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 7.82 7.82 15.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.57 7.57 27.0 1
Hs-578T
CHEMBL614645
 IC50 7.47 7.47 34.0 1
G-protein coupled receptor 55
CHEMBL1075322
 IC50 6.9 6.25 125.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.24 5.24 5720.0 1
G-protein coupled receptor 35
CHEMBL1293267
 IC50 5.12 5.12 7660.0 1
Cannabinoid receptor 1
CHEMBL218
 IC50 4.5 4.5 31300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 15.0 nM 7.82 Anticancer activity against human T47D cells assessed as cell proliferation incu... 35814932
NON-PROTEIN TARGET IC50 = 27.0 nM 7.57 Antiproliferative activity against human MDA468 cells 17368900
Hs-578T IC50 = 34.0 nM 7.47 Anticancer activity against human Hs-578T cells assessed as cell growth inhibiti... 35814932
G-protein coupled receptor 55 IC50 = 125.0 nM 6.9 PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-... -
G-protein coupled receptor 55 IC50 = 2534.46 nM 5.6 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... -
Trypanosoma brucei brucei IC50 = 5720.0 nM 5.24 DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro -
G-protein coupled receptor 35 IC50 = 7660.0 nM 5.12 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Ima... -
Cannabinoid receptor 1 IC50 = 31300.0 nM 4.5 PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 usin... -

Literature References

PubMed DOI Target Context # Activities
17368900 10.1016/j.bmcl.2007.02.060 NON-PROTEIN TARGET 2
35814932 10.1039/d2md00110a T47D 2
- 10.6019/CHEMBL2094269 MRC5 1
- 10.6019/CHEMBL2094269 Trypanosoma brucei brucei 1
35814932 10.1039/d2md00110a MCF7 1
35814932 10.1039/d2md00110a MDA-MB-231 1
35814932 10.1039/d2md00110a HeLa 1
35814932 10.1039/d2md00110a ES-2 1
35814932 10.1039/d2md00110a HEK-293T 1
35814932 10.1039/d2md00110a MCF-10A 1
35814932 10.1039/d2md00110a BT-474 1
35814932 10.1039/d2md00110a Hs-578T 1
35814932 10.1039/d2md00110a Unchecked 1

Data from ChEMBL 36 via Core Engine