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Compound Detail

CHEMBL419757

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COc1cc(Nc2nccc(-c3ccc(N4CCN[C@@H](C(C)C)C4)nc3)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419757
Phase Preclinical
Structure Type MOL
InChI Key CJLJEGRZOFWVRO-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
3.74
ALogP
9
HBA
2
HBD
93.7
PSA (Ų)
0.52
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 C25H32N6O3
MW 464.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 IC50 6.73 6.73 188.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ZAP-70 IC50 = 188.0 nM 6.73 Inhibition of Zeta-chain (TCR) associated protein kinase 70 kDa phosphorylation ... 10612598

Literature References

PubMed DOI Target Context # Activities
10612598 10.1016/s0960-894x(99)00615-0 Tyrosine-protein kinase ZAP-70 1

Data from ChEMBL 36 via Core Engine