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Compound Detail

CHEMBL147487

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COc1ccc(-c2[nH]c3ccc(OC)cc3c2C=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147487
Phase Preclinical
Structure Type MOL
InChI Key KHFBMBBEXQAWTP-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
3.66
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.74
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 C17H15NO3
MW 281.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.13

Activity Summary

IC50 9 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.75 6.75 180.0 2
A-431
CHEMBL614069
 IC50 6.7 6.7 200.0 1
MDA-MB-231
CHEMBL400
 IC50 6.58 6.58 260.0 4
Tubulin
CHEMBL2094134
 IC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 180.0 nM 6.75 Antiproliferative activity against human MCF7 cells after 5 days 17533132
MCF7 IC50 = 180.0 nM 6.75 Antiproliferative activity against human MCF7 cells after 5 days by microplate a... 17889547
A-431 IC50 = 200.0 nM 6.7 Inhibition of cell growth in human A431 cells after 3 days by microplate assay 17889547
MDA-MB-231 IC50 = 260.0 nM 6.58 Antiproliferative activity against human MDA-MB-231 cells after 4 days 17533132
MDA-MB-231 IC50 = 260.0 nM 6.58 Antiproliferative activity against human MDA-MB-231 cells after 4 days by microp... 17889547
MDA-MB-231 IC50 = 260.0 nM 6.58 Cytotoxicity against human MDA-MB-231 cells 19167135
MDA-MB-231 IC50 = 260.02 nM 6.58 Cytotoxicity against human MDA-MB-231 cells 19167135
Tubulin IC50 = 4000.0 nM 5.4 Inhibition of Tubulin polymerization by a 40 uM solution of compound; compound s... 9836614
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of temperature-induced tubulin polymerization of calf brain 17533132

Literature References

PubMed DOI Target Context # Activities
9836614 10.1021/jm980228l Tubulin 2
19167135 10.1016/j.ejmech.2008.12.020 MDA-MB-231 2
9836614 10.1021/jm980228l MDA-MB-231 1
9836614 10.1021/jm980228l MCF7 1
17533132 10.1016/j.bmc.2007.05.030 MDA-MB-231 1
17533132 10.1016/j.bmc.2007.05.030 MCF7 1
17533132 10.1016/j.bmc.2007.05.030 Unchecked 1
17889547 10.1016/j.bmc.2007.07.046 MDA-MB-231 1
17889547 10.1016/j.bmc.2007.07.046 MCF7 1
17889547 10.1016/j.bmc.2007.07.046 A-431 1
17889547 10.1016/j.bmc.2007.07.046 Unchecked 1

Data from ChEMBL 36 via Core Engine