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Compound Detail

CHEMBL4279811

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Cl.Cl.N=C(N)c1ccc(NC(=O)CSCC(=O)Nc2ccc(C(=N)N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279811
Phase Preclinical
Structure Type MOL
InChI Key AFYVTNILOXEIOF-UHFFFAOYSA-N
Parent Compound CHEMBL4300554
Active Moiety CHEMBL4300554
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
1.57
ALogP
5
HBA
6
HBD
157.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22Cl2N6O2S
MW 457.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pneumocystis carinii
CHEMBL613064
 IC50 6.25 6.25 568.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pneumocystis carinii IC50 = 568.0 nM 6.25 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