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Compound Detail

CHEMBL3402174

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COc1ccc(/C=C/c2cc(C)n[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402174
Phase Preclinical
Structure Type MOL
InChI Key LBNDJMOGFYWVQY-ZZXKWVIFSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
2.90
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N2O
MW 214.27
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.44

Activity Summary

IC50 10 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.08 5.0533 8400.0 3
DU-145
CHEMBL613508
 IC50 5.08 5.08 8400.0 1
MCF7
CHEMBL387
 IC50 5.01 5.01 9700.0 1
MDA-MB-231
CHEMBL400
 IC50 4.97 4.97 10700.0 1
HEK293
CHEMBL614818
 IC50 4.89 4.835 12900.0 2
MDCK
CHEMBL614068
 IC50 4.78 4.78 16500.0 1
ADMET
CHEMBL612558
 IC50 4.7 4.7 19900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 8400.0 nM 5.08 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 8400.0 nM 5.08 Cytotoxicity against human S1 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 8900.0 nM 5.05 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 9400.0 nM 5.03 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
MCF7 IC50 = 9700.0 nM 5.01 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 25842364
MDA-MB-231 IC50 = 10700.0 nM 4.97 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 12900.0 nM 4.89 Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay 25842364
MDCK IC50 = 16500.0 nM 4.78 Cytotoxicity against MDCK cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 16500.0 nM 4.78 Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay 25842364
ADMET IC50 = 19900.0 nM 4.7 Cytotoxicity against mouse NIH/3T3 cells after 72 hrs by MTT assay 25842364

Literature References

PubMed DOI Target Context # Activities
25842364 10.1016/j.bmc.2015.03.002 NON-PROTEIN TARGET 3
25842364 10.1016/j.bmc.2015.03.002 HEK293 3
25842364 10.1016/j.bmc.2015.03.002 DU-145 1
25842364 10.1016/j.bmc.2015.03.002 MCF7 1
25842364 10.1016/j.bmc.2015.03.002 MDA-MB-231 1
25842364 10.1016/j.bmc.2015.03.002 MDCK 1
25842364 10.1016/j.bmc.2015.03.002 ADMET 1

Data from ChEMBL 36 via Core Engine