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Compound Detail

CHEMBL3402171

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Cc1cc(/C=C/c2ccc(O)c(O)c2)[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402171
Phase Preclinical
Structure Type MOL
InChI Key DUIDHQKGCXCUTO-DUXPYHPUSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

216.2
MW (Da)
2.30
ALogP
3
HBA
3
HBD
69.1
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 C12H12N2O2
MW 216.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.27

Activity Summary

IC50 9 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.63 4.63 23200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.63 4.4233 23200.0 3
HEK293
CHEMBL614818
 IC50 4.53 4.47 29700.0 2
DU-145
CHEMBL613508
 IC50 4.48 4.48 33100.0 1
MDA-MB-231
CHEMBL400
 IC50 4.25 4.25 56700.0 1
ADMET
CHEMBL612558
 IC50 4.05 4.05 88400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 23200.0 nM 4.63 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 25842364
MCF7 IC50 = 23200.0 nM 4.63 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 29700.0 nM 4.53 Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay 25842364
DU-145 IC50 = 33100.0 nM 4.48 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 39400.0 nM 4.41 Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 41200.0 nM 4.38 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 55300.0 nM 4.26 Cytotoxicity against human S1 cells after 72 hrs by MTT assay 25842364
MDA-MB-231 IC50 = 56700.0 nM 4.25 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25842364
ADMET IC50 = 88400.0 nM 4.05 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