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Compound Detail

CHEMBL5647563

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COc1ccc(Cn2cc(-c3ccccc3)c3ccnc(-c4ccc(Cl)cc4)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5647563
Phase Preclinical
Structure Type MOL
InChI Key KDSZCFXIIDCDQI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

424.9
MW (Da)
7.08
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21ClN2O
MW 424.93
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.69

Activity Summary

IC50 3 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 4.97 4.97 10800.0 1
HT-1080
CHEMBL614580
 IC50 4.59 4.59 25800.0 1
MCF7
CHEMBL387
 IC50 4.39 4.39 40800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 10800.0 nM 4.97 Cytotoxicity against human A-431 cells assessed as inhibition of cell growth inc... 37729693
HT-1080 IC50 = 25800.0 nM 4.59 Cytotoxicity against human HT-1080 cells assessed as inhibition of cell growth i... 37729693
MCF7 IC50 = 40800.0 nM 4.39 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