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Compound Detail

CHEMBL171639

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(NC(=O)CBr)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171639
Phase Preclinical
Structure Type MOL
InChI Key ORFJPZMECGXLNE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

488.3
MW (Da)
3.37
ALogP
8
HBA
3
HBD
134.6
PSA (Ų)
0.41
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 C21H22BrN5O4
MW 488.34
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 4.0 nM 8.4 Inhibitory activity against Dihydrofolate reductase of Escherichia coli 7035668

Literature References

PubMed DOI Target Context # Activities
7035668 10.1021/jm00140a005 Dihydrofolate reductase 10

Data from ChEMBL 36 via Core Engine