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Compound Detail

CHEMBL3642588

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CNC(=O)C(C)(C)c1ccc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)cc1

Basic Information

ChEMBL ID CHEMBL3642588
Phase Preclinical
Structure Type MOL
InChI Key VKQSIFUHQVIUAX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.15
ALogP
6
HBA
3
HBD
112.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6O2
MW 414.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ZAP-70
CHEMBL2803
IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ZAP-70 IC50 = 8.0 nM 8.1 Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme. -

Data from ChEMBL 36 via Core Engine