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Compound Detail

CHEMBL2078771

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CCOc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2078771
Phase Preclinical
Structure Type MOL
InChI Key BJNUCAZGXXFVAJ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.38
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5O
MW 361.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.48 7.48 33.0 2
Unchecked
CHEMBL612545
 IC50 7.37 7.37 43.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.66 5.66 2210.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.09 5.09 8040.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 33.0 nM 7.48 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 33.0 nM 7.48 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 43.0 nM 7.37 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 43.0 nM 7.37 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 2210.0 nM 5.66 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 2210.0 nM 5.66 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 8040.0 nM 5.09 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase ABL1 IC50 = 8040.0 nM 5.09 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine