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Compound Detail

CHEMBL5639942

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COc1ccc(Cn2cc(-c3cccc(F)c3)c3ccnc(-c4ccc(Cl)cc4)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5639942
Phase Preclinical
Structure Type MOL
InChI Key ULDTVRTWHRFEQY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

442.9
MW (Da)
7.22
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H20ClFN2O
MW 442.92
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 4.84 4.84 14300.0 1
MCF7
CHEMBL387
 IC50 4.13 4.13 73300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 14300.0 nM 4.84 Cytotoxicity against human A-431 cells assessed as inhibition of cell growth inc... 37729693
MCF7 IC50 = 73300.0 nM 4.13 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... 37729693

Literature References

PubMed DOI Target Context # Activities
37729693 10.1016/j.ejmech.2023.115804 A-431 1
37729693 10.1016/j.ejmech.2023.115804 HT-1080 1
37729693 10.1016/j.ejmech.2023.115804 MCF7 1
37729693 10.1016/j.ejmech.2023.115804 MDA-MB-231 1
37729693 10.1016/j.ejmech.2023.115804 AG1523 1

Data from ChEMBL 36 via Core Engine