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Compound Detail

CHEMBL4281968

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Cl.Cl.Cl.Cl.N=C(N)c1ccc(OCCOCCOc2ccc(C(=N)N)cc2N)c(N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281968
Phase Preclinical
Structure Type MOL
InChI Key VQJBCUGLLSQKAS-UHFFFAOYSA-N
Parent Compound CHEMBL4300665
Active Moiety CHEMBL4300665
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
0.89
ALogP
7
HBA
6
HBD
179.5
PSA (Ų)
0.15
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H28Cl4N6O3
MW 518.27
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.35

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pneumocystis carinii
CHEMBL613064
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pneumocystis carinii IC50 = 11.0 nM 7.96 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