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Compound Detail

CHEMBL248706

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Cc1ccc(C(=O)N(C)C)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL248706
Phase Preclinical
Structure Type MOL
InChI Key QDJWUVVMRMGMNL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.07
ALogP
6
HBA
3
HBD
113.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N6O2
MW 390.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.87

Activity Summary

IC50 1 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase LCK
CHEMBL2480
 IC50 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase LCK IC50 = 9300.0 nM 5.03 Inhibition of murine Lck by TR-FRET assay 17600705

Literature References

PubMed DOI Target Context # Activities
17600705 10.1016/j.bmcl.2007.04.029 Proto-oncogene tyrosine-protein kinase LCK 1

Data from ChEMBL 36 via Core Engine