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Compound Detail

CHEMBL1231372

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Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1231372
Phase Preclinical
Structure Type MOL
InChI Key MMRLNUFECMEMSQ-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
3.15
ALogP
6
HBA
2
HBD
81.7
PSA (Ų)
0.58
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 C22H24N6
MW 372.48
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 14 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.05 7.9925 9.0 8
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.82 7.82 15.0 4
Cryptosporidium parvum
CHEMBL612855
 IC50 6.3 5.445 500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9.0 nM 8.05 Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged... 21116453
Unchecked IC50 = 9.0 nM 8.05 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 9.0 nM 8.05 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 9.0 nM 8.05 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 9.0 nM 8.05 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 9.0 nM 8.05 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 15.0 nM 7.82 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Calmodulin-domain protein kinase 1 IC50 = 15.0 nM 7.82 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 15.0 nM 7.82 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 15.0 nM 7.82 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 15.0 nM 7.82 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 15.0 nM 7.82 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Cryptosporidium parvum IC50 = 500.0 nM 6.3 AntiCryptosporidium parvum activity Compounds added at t0, IC 50 (uM) -
Cryptosporidium parvum IC50 = 25900.0 nM 4.59 AntiCryptosporidium parvum activity Compounds added 3h after t0, IC 50 (uM) -

Literature References

PubMed DOI Target Context # Activities
21116453 10.1021/ml100096t Unchecked 5
- 10.6019/CHEMBL3832761 Cryptosporidium parvum 2
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 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
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3832761 HepG2 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
21116453 10.1021/ml100096t HCC 2998 1
21116453 10.1021/ml100096t HL-60 1
21116453 10.1021/ml100096t ADMET 1
21116453 10.1021/ml100096t SF-539 1
21116453 10.1021/ml100096t Calmodulin-domain protein kinase 1 1

Data from ChEMBL 36 via Core Engine