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Compound Detail

CHEMBL4278322

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Cl.Cl.Cl.Cl.N=C(N)c1ccc(CN2CCN(Cc3ccc(C(=N)N)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278322
Phase Preclinical
Structure Type MOL
InChI Key DSENAUXRBLLFIO-UHFFFAOYSA-N
Parent Compound CHEMBL4301042
Active Moiety CHEMBL4301042
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
1.57
ALogP
4
HBA
4
HBD
106.2
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 C20H30Cl4N6
MW 496.31
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pneumocystis carinii
CHEMBL613064
 IC50 6.96 6.96 109.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pneumocystis carinii IC50 = 109.0 nM 6.96 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