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Compound Detail

CHEMBL56861

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CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CCN(CC)CC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56861
Phase Preclinical
Structure Type MOL
InChI Key PRAXXWIIJXOUMQ-OCEACIFDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.9
MW (Da)
3.80
ALogP
7
HBA
2
HBD
109.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29ClN8
MW 404.95
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 4.76 4.76 17300.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 4.74 4.74 18200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 17300.0 nM 4.76 In vitro inhibitory concentration against rat liver dihydrofolate reductase 9191966
Dihydrofolate reductase IC50 = 18200.0 nM 4.74 In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... 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