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Compound Detail

CHEMBL3402168

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Cc1cc(/C=C/c2ccc(O)c(O)c2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402168
Phase Preclinical
Structure Type MOL
InChI Key PHHHVINZTNUDHG-DUXPYHPUSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

217.2
MW (Da)
2.56
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.76
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 C12H11NO3
MW 217.22
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.12

Activity Summary

IC50 10 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.48 5.2867 3300.0 3
MCF7
CHEMBL387
 IC50 5.2 5.2 6300.0 1
MDA-MB-231
CHEMBL400
 IC50 5.05 5.05 8900.0 1
DU-145
CHEMBL613508
 IC50 4.98 4.98 10500.0 1
MDCK
CHEMBL614068
 IC50 4.94 4.94 11600.0 1
HEK293
CHEMBL614818
 IC50 4.93 4.91 11800.0 2
ADMET
CHEMBL612558
 IC50 4.58 4.58 26200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 5300.0 nM 5.28 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
MCF7 IC50 = 6300.0 nM 5.2 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 7900.0 nM 5.1 Cytotoxicity against human S1 cells after 72 hrs by MTT assay 25842364
MDA-MB-231 IC50 = 8900.0 nM 5.05 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25842364
DU-145 IC50 = 10500.0 nM 4.98 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
MDCK IC50 = 11600.0 nM 4.94 Cytotoxicity against MDCK cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 11800.0 nM 4.93 Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay 25842364
HEK293 IC50 = 13000.0 nM 4.89 Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay 25842364
ADMET IC50 = 26200.0 nM 4.58 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