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Compound Detail

CHEMBL2079168

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Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4)ccc3c1)nn2CC1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2079168
Phase Preclinical
Structure Type MOL
InChI Key RUMXSJCIUQZQHF-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
4.81
ALogP
7
HBA
2
HBD
90.9
PSA (Ų)
0.37
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 C28H28N6O
MW 464.57
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.73

Activity Summary

IC50 10 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.68 8.67 2.1 4
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.64 8.64 2.3 2
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 5.79 5.79 1613.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.51 5.51 3063.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.1 nM 8.68 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 2.1 nM 8.68 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 2.1 nM 8.68 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 2.3 nM 8.64 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 2.3 nM 8.64 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 2.3 nM 8.64 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase HCK IC50 = 1613.0 nM 5.79 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase HCK IC50 = 1613.0 nM 5.79 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 3063.0 nM 5.51 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 3063.0 nM 5.51 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine