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Compound Detail

CHEMBL2030554

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CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030554
Phase Preclinical
Structure Type MOL
InChI Key DLMBMHOJKBPKLK-UHFFFAOYSA-N
4
Targets
14
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.63
ALogP
7
HBA
2
HBD
90.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O
MW 402.50
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.84

Activity Summary

IC50 9 meas. best 8.46
EC50 3 meas. best 7.46
Ki 2 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.52 9.205 0.3 2
Unchecked
CHEMBL612545
 IC50 8.46 8.44 3.5 5
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.42 8.42 3.8 2
Calcium-dependent protein kinase 4
CHEMBL2169725
 IC50 8.4 8.4 4.0 2
Plasmodium falciparum
CHEMBL364
 EC50 7.46 6.8733 35.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.3 nM 9.52 Inhibition of Cryptosporidium parvum CDPK1 by nonradioactive Kinaseglo luciferas... 22369268
Unchecked Ki = 1.3 nM 8.89 Inhibition of N-terminal hexaHis-tagged Toxoplasma gondii CDPK1 expressed in Esc... 22369268
Unchecked IC50 = 3.5 nM 8.46 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 3.5 nM 8.46 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 3.5 nM 8.46 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 3.8 nM 8.42 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 3.8 nM 8.42 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 3.8 nM 8.42 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calcium-dependent protein kinase 4 IC50 = 4.0 nM 8.4 Inhibition of CDPK4 in Plasmodium falciparum 3D7 microgametes 23063403
Calcium-dependent protein kinase 4 IC50 = 4.0 nM 8.4 Inhibition of Plasmodium falciparum CDPK4 using syntide-2 as substrate by lumine... 29771541
Unchecked IC50 = 4.0 nM 8.4 Inhibition of Plasmodium falciparum CDPK4 33481605
Plasmodium falciparum EC50 = 35.0 nM 7.46 Inhibition of Plasmodium falciparum NF54 exflagellation measured on day 15 post ... 29771541
Plasmodium falciparum EC50 = 35.0 nM 7.46 Antiparasitic activity against Plasmodium falciparum assessed as inhibition of e... 33481605
Plasmodium falciparum EC50 = 2000.0 nM 5.7 Antiplasmodial activity against Plasmodium falciparum NF54 29771541

Literature References

PubMed DOI Target Context # Activities
22369268 10.1021/jm201725v Unchecked 2
29771541 10.1021/acs.jmedchem.8b00329 Plasmodium falciparum 2
22369268 10.1021/jm201725v Proto-oncogene tyrosine-protein kinase Src 1
22369268 10.1021/jm201725v Tyrosine-protein kinase ABL1 1
23063403 10.1016/j.bmcl.2012.09.044 Calcium-dependent protein kinase 4 1
29771541 10.1021/acs.jmedchem.8b00329 Calcium-dependent protein kinase 4 1
33481605 10.1021/acs.jmedchem.0c01511 Unchecked 1
33481605 10.1021/acs.jmedchem.0c01511 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine