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Compound Detail

CHEMBL356843

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Cc1cc(/C=C/c2ccc(O)cc2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356843
Phase Preclinical
Structure Type MOL
InChI Key BRMWVCCQAGRUMG-QPJJXVBHSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

201.2
MW (Da)
2.86
ALogP
3
HBA
1
HBD
46.3
PSA (Ų)
0.81
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 C12H11NO2
MW 201.22
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.18

Activity Summary

IC50 12 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2095157
 IC50 5.4 5.4 4000.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 4.7 4.7 20000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.36 4.2767 44200.0 3
MCF7
CHEMBL387
 IC50 4.3 4.3 50200.0 1
HEK293
CHEMBL614818
 IC50 4.3 4.295 50200.0 2
MDA-MB-231
CHEMBL400
 IC50 4.26 4.26 55500.0 1
MDCK
CHEMBL614068
 IC50 4.23 4.23 58300.0 1
DU-145
CHEMBL613508
 IC50 4.17 4.17 67200.0 1
ADMET
CHEMBL612558
 IC50 4.05 4.05 88500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 4000.0 nM 5.4 Inhibitory activity against cyclooxygenase in rat basophilic leukemia cells usin... 1847426
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 20000.0 nM 4.7 Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells 1847426
NON-PROTEIN TARGET IC50 = 44200.0 nM 4.36 Cytotoxicity against human S1 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 50200.0 nM 4.3 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 25842364
MCF7 IC50 = 50200.0 nM 4.3 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 50200.0 nM 4.3 Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay 25842364
HEK293 IC50 = 51200.0 nM 4.29 Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay 25842364
MDA-MB-231 IC50 = 55500.0 nM 4.26 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25842364
MDCK IC50 = 58300.0 nM 4.23 Cytotoxicity against MDCK cells after 72 hrs by MTT assay 25842364
DU-145 IC50 = 67200.0 nM 4.17 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 67900.0 nM 4.17 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
ADMET IC50 = 88500.0 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
1847426 10.1021/jm00106a006 Cyclooxygenase 1
1847426 10.1021/jm00106a006 Polyunsaturated fatty acid 5-lipoxygenase 1
1847426 10.1021/jm00106a006 Unchecked 1
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