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Compound Detail

CHEMBL518750

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CC(C)(Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518750
Phase Preclinical
Structure Type MOL
InChI Key ZTDGISKEIHFQJM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

463.9
MW (Da)
4.64
ALogP
7
HBA
2
HBD
112.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClN5O3
MW 463.93
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 2.0 nM 8.7 Inhibition of HER2 18500794

Literature References

PubMed DOI Target Context # Activities
18500794 10.1021/jm7013875 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine