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Compound Detail

CHEMBL56311

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CCS(=O)(=O)O.CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56311
Phase Preclinical
Structure Type MOL
InChI Key QGNBJEIIRNXJON-ANVLNOONSA-N
Parent Compound CHEMBL49246
Active Moiety CHEMBL49246
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

319.8
MW (Da)
3.08
ALogP
6
HBA
2
HBD
105.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24ClN7O3S
MW 429.93
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1926
 IC50 5.22 5.22 6000.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 6000.0 nM 5.22 In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... 9191966
Dihydrofolate reductase IC50 = 7800.0 nM 5.11 In vitro inhibitory concentration against rat liver dihydrofolate reductase 9191966

Literature References

PubMed DOI Target Context # Activities
9191966 10.1021/jm970050n Dihydrofolate reductase 2
9191966 10.1021/jm970050n Dihydrofolate reductase; P. carinii vs rat 1

Data from ChEMBL 36 via Core Engine