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Compound Detail

CHEMBL4290244

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CN(C(=O)CCC(=O)N(C)c1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290244
Phase Preclinical
Structure Type MOL
InChI Key XVNAMDUMGXYODC-UHFFFAOYSA-N
Parent Compound CHEMBL4301040
Active Moiety CHEMBL4301040
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
1.66
ALogP
4
HBA
4
HBD
140.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26Cl2N6O2
MW 453.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pneumocystis carinii
CHEMBL613064
 IC50 7.12 7.12 76.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pneumocystis carinii IC50 = 76.0 nM 7.12 Antipneumocystis activity against Pneumocystis carinii after 24 to 72 hrs by ATP... 30108719

Literature References

PubMed DOI Target Context # Activities
30108719 10.1039/C7MD00445A Pneumocystis carinii 2
30108719 10.1039/C7MD00445A A549 1
30108719 10.1039/C7MD00445A Unchecked 1
30108719 10.1039/C7MD00445A Luciferin 4-monooxygenase 1

Data from ChEMBL 36 via Core Engine