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Compound Detail

CHEMBL4279583

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

Basic Information

ChEMBL ID CHEMBL4279583
Phase Preclinical
Structure Type MOL
InChI Key DKEUJYDTLYVDOX-UHFFFAOYSA-N
Parent Compound CHEMBL4300044
Active Moiety CHEMBL4300044
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.05
ALogP
4
HBA
4
HBD
140.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28Cl2N6O2
MW 467.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pneumocystis carinii
CHEMBL613064
 IC50 6.52 6.52 303.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pneumocystis carinii IC50 = 303.0 nM 6.52 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