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Compound Detail

CHEMBL3402172

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Cc1cc(/C=C/c2ccc(O)cc2)[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402172
Phase Preclinical
Structure Type MOL
InChI Key TXQITXMITVHZNW-GORDUTHDSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
2.59
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.78
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 C12H12N2O
MW 200.24
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.02

Activity Summary

IC50 10 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.63 4.63 23200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.48 4.4033 32900.0 3
DU-145
CHEMBL613508
 IC50 4.34 4.34 45800.0 1
MCF7
CHEMBL387
 IC50 4.32 4.32 48100.0 1
ADMET
CHEMBL612558
 IC50 4.23 4.23 59200.0 1
HEK293
CHEMBL614818
 IC50 4.16 4.135 68900.0 2
MDCK
CHEMBL614068
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 23200.0 nM 4.63 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 32900.0 nM 4.48 Cytotoxicity against human S1 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 38800.0 nM 4.41 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
DU-145 IC50 = 45800.0 nM 4.34 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 48100.0 nM 4.32 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 25842364
MCF7 IC50 = 48100.0 nM 4.32 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 25842364
ADMET IC50 = 59200.0 nM 4.23 Cytotoxicity against mouse NIH/3T3 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 68900.0 nM 4.16 Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay 25842364
HEK293 IC50 = 77400.0 nM 4.11 Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay 25842364
MDCK IC50 = 80000.0 nM 4.1 Cytotoxicity against MDCK 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