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Compound Detail

CHEMBL2030553

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COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030553
Phase Preclinical
Structure Type MOL
InChI Key MBHHJCMRPHUOAD-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.24
ALogP
7
HBA
2
HBD
90.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O
MW 388.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.67

Activity Summary

IC50 6 meas. best 8.64
Ki 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.96 8.78 1.1 2
Unchecked
CHEMBL612545
 IC50 8.64 8.5575 2.3 4
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.31 8.31 4.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.1 nM 8.96 Inhibition of Cryptosporidium parvum CDPK1 by nonradioactive Kinaseglo luciferas... 22369268
Unchecked IC50 = 2.3 nM 8.64 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked 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... -
Unchecked Ki = 2.5 nM 8.6 Inhibition of N-terminal hexaHis-tagged Toxoplasma gondii CDPK1 expressed in Esc... 22369268
Calmodulin-domain protein kinase 1 IC50 = 4.9 nM 8.31 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 4.9 nM 8.31 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 4.9 nM 8.31 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Literature References

PubMed DOI Target Context # Activities
22369268 10.1021/jm201725v Unchecked 2
22369268 10.1021/jm201725v Proto-oncogene tyrosine-protein kinase Src 1
22369268 10.1021/jm201725v Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine