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Compound Detail

CHEMBL298538

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CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)Cc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298538
Phase Preclinical
Structure Type MOL
InChI Key CCUNZALZUAILKH-BYYHNAKLSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
4.02
ALogP
7
HBA
3
HBD
126.0
PSA (Ų)
0.37
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 C21H24ClN7O
MW 425.92
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

IC50 4 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1926
 IC50 6.58 6.58 260.0 1
Unchecked
CHEMBL612545
 IC50 6.58 6.58 260.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 5.16 5.16 7000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 260.0 nM 6.58 Inhibition of dihydrofolate reductase DHFR in Pneumocystis carinii. 11472209
Dihydrofolate reductase IC50 = 260.0 nM 6.58 In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... 9191966
Dihydrofolate reductase IC50 = 7000.0 nM 5.16 Inhibitory activity against dihydrofolate reductase DHFR in rat liver 11472209
Dihydrofolate reductase IC50 = 7000.0 nM 5.16 In vitro inhibitory concentration against rat liver dihydrofolate reductase 9191966

Literature References

PubMed DOI Target Context # Activities
9191966 10.1021/jm970050n Dihydrofolate reductase 2
11472209 10.1021/jm0108698 Unchecked 1
11472209 10.1021/jm0108698 Dihydrofolate reductase 1
11472209 10.1021/jm0108698 Dihydrofolate reductase; P. carinii vs rat 1
9191966 10.1021/jm970050n Rattus norvegicus 1
9191966 10.1021/jm970050n Dihydrofolate reductase; P. carinii vs rat 1

Data from ChEMBL 36 via Core Engine