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Compound Detail

CHEMBL2030556

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CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030556
Phase Preclinical
Structure Type MOL
InChI Key XVLBYYUDKFJBBH-UHFFFAOYSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

326.8
MW (Da)
3.79
ALogP
5
HBA
2
HBD
85.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClN6
MW 326.79
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.00

Activity Summary

IC50 11 meas. best 8.04
Ki 4 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.34 8.23 4.6 2
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.04 8.04 9.1 2
Unchecked
CHEMBL612545
 IC50 8.04 7.8525 9.1 4
Toxoplasma gondii
CHEMBL612888
 IC50 6.8 6.8 160.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 Ki 6.55 6.55 280.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.52 6.52 304.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.91 5.91 1242.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 Ki 5.91 5.91 1240.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.37 5.29 4300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.6 nM 8.34 Inhibition of N-terminal hexaHis-tagged Toxoplasma gondii CDPK1 expressed in Esc... 22369268
Unchecked Ki = 7.6 nM 8.12 Inhibition of Cryptosporidium parvum CDPK1 by nonradioactive Kinaseglo luciferas... 22369268
Calmodulin-domain protein kinase 1 IC50 = 9.1 nM 8.04 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 9.1 nM 8.04 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 9.1 nM 8.04 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 16.2 nM 7.79 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 16.2 nM 7.79 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 16.2 nM 7.79 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Toxoplasma gondii IC50 = 160.0 nM 6.8 AntiToxoplasma gondii activity data 2-day killing assay: IC50 (uM), Experiment F -
Tyrosine-protein kinase ABL1 Ki = 280.0 nM 6.55 Inhibition of human ABL by radiometric assay 22369268
Tyrosine-protein kinase ABL1 IC50 = 304.0 nM 6.52 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 1242.0 nM 5.91 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src Ki = 1240.0 nM 5.91 Inhibition of human SRC by radiometric assay 22369268
Trypanosoma brucei brucei IC50 = 4300.0 nM 5.37 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Trypanosoma brucei brucei IC50 = 6100.0 nM 5.21 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3832761 Toxoplasma gondii 5
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 3
22369268 10.1021/jm201725v Unchecked 2
30647879 10.1039/C8MD00319J Unchecked 1
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1
- 10.6019/CHEMBL4513149 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513149 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513149 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513149 Escherichia coli 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
30647879 10.1039/C8MD00319J HeLa 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
22369268 10.1021/jm201725v Tyrosine-protein kinase ABL1 1
22369268 10.1021/jm201725v Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine