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Compound Detail

CHEMBL174033

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCCN1C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL174033
Phase Preclinical
Structure Type MOL
InChI Key GLKZCTNWPJZDNQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
3.48
ALogP
9
HBA
2
HBD
142.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N5O5
MW 505.58
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 40.0 nM 7.4 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