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Compound Detail

CHEMBL23153

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CN(Cc1coc2nc(N)nc(N)c12)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23153
Phase Preclinical
Structure Type MOL
InChI Key UNRHIWWATTUBJF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

338.2
MW (Da)
3.33
ALogP
6
HBA
2
HBD
94.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13Cl2N5O
MW 338.20
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1926
 IC50 4.35 4.35 44800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 44800.0 nM 4.35 Inhibitory activity against dihydrofolate reductase from pneumocystis carinii 9548816

Literature References

PubMed DOI Target Context # Activities
9548816 10.1021/jm970537w Dihydrofolate reductase 2
9548816 10.1021/jm970537w Unchecked 2
9548816 10.1021/jm970537w Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine