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Compound Detail

CHEMBL427429

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COc1ccc(CCc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427429
Phase Preclinical
Structure Type MOL
InChI Key RQLQIADZSJAKIT-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.16
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O
MW 372.47
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 4 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.89 4.89 13000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.66 4.65 21700.0 2
ADMET
CHEMBL612558
 IC50 4.5 4.5 31700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 13000.0 nM 4.89 Cytotoxicity against human MCF7 cells after 48 hrs by SRB binding assay 17567121
NON-PROTEIN TARGET IC50 = 21700.0 nM 4.66 Cytotoxicity against Pgp overexpressing human NCI/ADR cells after 48 hrs by SRB ... 17567121
NON-PROTEIN TARGET IC50 = 22700.0 nM 4.64 Cytotoxicity against MRP1 overexpressing human MCF7/VP cells after 48 hrs by SRB... 17567121
ADMET IC50 = 31700.0 nM 4.5 Cytotoxicity against human T24 cells after 48 hrs by SRB binding assay 17567121

Literature References

PubMed DOI Target Context # Activities
17567121 10.1021/jm070194u NON-PROTEIN TARGET 2
17567121 10.1021/jm070194u ADMET 1
17567121 10.1021/jm070194u MCF7 1

Data from ChEMBL 36 via Core Engine