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Compound Detail

CHEMBL173069

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173069
Phase Preclinical
Structure Type MOL
InChI Key VBSFBMUYCPFQQS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
1.92
ALogP
9
HBA
2
HBD
142.9
PSA (Ų)
0.49
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 C23H23N5O5
MW 449.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 18.0 nM 7.75 Inhibitory activity against Dihydrofolate reductase of Escherichia coli 7035668

Literature References

PubMed DOI Target Context # Activities
7035668 10.1021/jm00140a005 NON-PROTEIN TARGET 8
7035668 10.1021/jm00140a005 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine