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Compound Detail

CHEMBL1260

ALPHA-HYDROXYTRIMETHOPRIM
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COc1cc(C(O)c2cnc(N)nc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1260
Name ALPHA-HYDROXYTRIMETHOPRIM
Phase Preclinical
Structure Type MOL
InChI Key ZQRSRBQVQNNQKD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
0.75
ALogP
8
HBA
3
HBD
125.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N4O4
MW 306.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.12

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 5.35 5.35 4466.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 4466.84 nM 5.35 Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase. 8941396
Dihydrofolate reductase IC50 = 4466.84 nM 5.35 Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase. 8941396

Literature References

PubMed DOI Target Context # Activities
8941396 10.1021/jm960491r Dihydrofolate reductase 2
8941396 10.1021/jm960491r No relevant target 2

Data from ChEMBL 36 via Core Engine