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Compound Detail

CHEMBL3402173

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COc1ccc(/C=C/c2cc(C)n[nH]2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402173
Phase Preclinical
Structure Type MOL
InChI Key WZYZSYUOWCZTFC-GQCTYLIASA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.91
ALogP
3
HBA
1
HBD
47.1
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2O2
MW 244.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.28

Activity Summary

IC50 10 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.9 4.9 12600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.9 4.6133 12600.0 3
DU-145
CHEMBL613508
 IC50 4.73 4.73 18500.0 1
HEK293
CHEMBL614818
 IC50 4.63 4.555 23200.0 2
MDA-MB-231
CHEMBL400
 IC50 4.41 4.41 38800.0 1
MDCK
CHEMBL614068
 IC50 4.27 4.27 54100.0 1
ADMET
CHEMBL612558
 IC50 4.17 4.17 68400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 12600.0 nM 4.9 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 25842364
MCF7 IC50 = 12600.0 nM 4.9 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 25842364
DU-145 IC50 = 18500.0 nM 4.73 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 22400.0 nM 4.65 Cytotoxicity against human S1 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 23200.0 nM 4.63 Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay 25842364
HEK293 IC50 = 33200.0 nM 4.48 Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay 25842364
MDA-MB-231 IC50 = 38800.0 nM 4.41 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 51300.0 nM 4.29 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
MDCK IC50 = 54100.0 nM 4.27 Cytotoxicity against MDCK cells after 72 hrs by MTT assay 25842364
ADMET IC50 = 68400.0 nM 4.17 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