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Compound Detail

CHEMBL5639345

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

Basic Information

ChEMBL ID CHEMBL5639345
Phase Preclinical
Structure Type MOL
InChI Key JOOSDZPDHLSUHA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
6.63
ALogP
4
HBA
0
HBD
44.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24N2O2
MW 432.52
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.55

Activity Summary

IC50 2 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.61 4.61 24500.0 1
HT-1080
CHEMBL614580
 IC50 4.38 4.38 41600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 24500.0 nM 4.61 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... 37729693
HT-1080 IC50 = 41600.0 nM 4.38 Cytotoxicity against human HT-1080 cells assessed as inhibition of cell growth i... 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