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Compound Detail

CHEMBL568266

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C=CC(=O)N1CCC[C@H](C(=O)Nc2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568266
Phase Preclinical
Structure Type MOL
InChI Key IGIBRSFVOLIMFK-NRFANRHFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

542.0
MW (Da)
5.97
ALogP
6
HBA
2
HBD
96.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28ClN5O3
MW 542.04
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.46

Activity Summary

IC50 2 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 7.41 7.41 39.0 1
A-431
CHEMBL614069
 IC50 6.54 6.54 286.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 39.0 nM 7.41 Cytotoxicity against human SKBR3 cells after 72 hrs by SRB assay 19888761
A-431 IC50 = 286.0 nM 6.54 Cytotoxicity against human A431 cells after 72 hrs by SRB assay 19888761

Literature References

PubMed DOI Target Context # Activities
19888761 10.1021/jm901146p A-431 1
19888761 10.1021/jm901146p SK-BR-3 1

Data from ChEMBL 36 via Core Engine