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Compound Detail

CHEMBL1784974

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CS(=O)(=O)N1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1784974
Phase Preclinical
Structure Type MOL
InChI Key YJRWKOLRMSYZHE-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
3.21
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.47
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 C24H28N6O2S
MW 464.60
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.13

Activity Summary

IC50 12 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 6.93 6.925 117.0 4
Unchecked
CHEMBL612545
 IC50 6.93 6.76 117.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 117.0 nM 6.93 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 117.0 nM 6.93 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 117.0 nM 6.93 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 120.0 nM 6.92 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Calmodulin-domain protein kinase 1 IC50 = 120.0 nM 6.92 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 120.0 nM 6.92 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 194.0 nM 6.71 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 194.0 nM 6.71 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 194.0 nM 6.71 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 200.0 nM 6.7 Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged... 21116453
Unchecked IC50 = 200.0 nM 6.7 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 200.0 nM 6.7 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3832761 Toxoplasma gondii 7
21116453 10.1021/ml100096t Unchecked 1
21116453 10.1021/ml100096t Calmodulin-domain protein kinase 1 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Escherichia coli 1
- 10.6019/CHEMBL4513149 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513149 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513149 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine