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Compound Detail

CHEMBL374802

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CCCCc1ccc2[nH]c(-c3ccc(C(F)(F)F)cc3)c(C=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374802
Phase Preclinical
Structure Type MOL
InChI Key OGNGXVKOWRXVPZ-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
6.01
ALogP
1
HBA
1
HBD
32.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F3NO
MW 345.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.22

Activity Summary

IC50 6 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 7.48 7.48 33.0 4
MCF7
CHEMBL387
 IC50 7.18 7.18 66.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 33.0 nM 7.48 Antiproliferative activity against human MDA-MB-231 cells after 4 days 17533132
MDA-MB-231 IC50 = 33.0 nM 7.48 Antiproliferative activity against human MDA-MB-231 cells after 4 days by microp... 18513974
MDA-MB-231 IC50 = 33.0 nM 7.48 Cytotoxicity against human MDA-MB-231 cells 19167135
MDA-MB-231 IC50 = 33.04 nM 7.48 Cytotoxicity against human MDA-MB-231 cells 19167135
MCF7 IC50 = 66.0 nM 7.18 Antiproliferative activity against human MCF7 cells after 5 days 17533132
MCF7 IC50 = 66.0 nM 7.18 Antiproliferative activity against human MCF7 cells after 5 days by microplate a... 18513974

Literature References

PubMed DOI Target Context # Activities
17533132 10.1016/j.bmc.2007.05.030 MDA-MB-231 2
19167135 10.1016/j.ejmech.2008.12.020 MDA-MB-231 2
17533132 10.1016/j.bmc.2007.05.030 MCF7 1
17533132 10.1016/j.bmc.2007.05.030 Tubulin 1
18513974 10.1016/j.bmc.2008.04.071 MDA-MB-231 1
18513974 10.1016/j.bmc.2008.04.071 MCF7 1

Data from ChEMBL 36 via Core Engine