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Compound Detail

CHEMBL151608

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COc1cc(/C=C/c2cc(C)no2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151608
Phase Preclinical
Structure Type MOL
InChI Key JTNZBHKXZNSYRS-HWKANZROSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
2.87
ALogP
4
HBA
1
HBD
55.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13NO3
MW 231.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.02

Activity Summary

IC50 11 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.26 5.26 5500.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 4.92 4.92 12000.0 1
MCF7
CHEMBL387
 IC50 4.68 4.68 20900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.68 4.4867 20900.0 3
DU-145
CHEMBL613508
 IC50 4.54 4.54 28900.0 1
MDCK
CHEMBL614068
 IC50 4.53 4.53 29800.0 1
MDA-MB-231
CHEMBL400
 IC50 4.46 4.46 34600.0 1
HEK293
CHEMBL614818
 IC50 4.44 4.41 36200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 5500.0 nM 5.26 Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells 1847426
Cyclooxygenase IC50 = 12000.0 nM 4.92 Inhibitory activity against cyclooxygenase in rat basophilic leukemia cells usin... 1847426
NON-PROTEIN TARGET IC50 = 20900.0 nM 4.68 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 25842364
MCF7 IC50 = 20900.0 nM 4.68 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 25842364
DU-145 IC50 = 28900.0 nM 4.54 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
MDCK IC50 = 29800.0 nM 4.53 Cytotoxicity against MDCK cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 33400.0 nM 4.48 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
MDA-MB-231 IC50 = 34600.0 nM 4.46 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 36200.0 nM 4.44 Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay 25842364
HEK293 IC50 = 41300.0 nM 4.38 Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 50500.0 nM 4.3 Cytotoxicity against human S1 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