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Compound Detail

CHEMBL3959043

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C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCCC(=O)NO)cc23)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3959043
Phase Preclinical
Structure Type MOL
InChI Key ORCVWSOCPYZCFF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
4.73
ALogP
7
HBA
3
HBD
105.6
PSA (Ų)
0.15
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN4O4
MW 466.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 100.0 nM 7.0 Inhibition of N-terminal GST-tagged human HER2 (Lys676 to Val1255 residues) expr... -

Data from ChEMBL 36 via Core Engine