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Compound Detail

CHEMBL5569444

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COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569444
Phase Preclinical
Structure Type MOL
InChI Key SCGSLGIKNGFWEP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
3.93
ALogP
7
HBA
3
HBD
133.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O4
MW 394.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 IC50 8.35 8.35 4.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 4.44 nM 8.35 Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3... 38466654

Literature References

PubMed DOI Target Context # Activities
38466654 10.1021/acs.jmedchem.3c02355 Staphylococcus aureus 5
38466654 10.1021/acs.jmedchem.3c02355 Dihydrofolate reductase 2
38466654 10.1021/acs.jmedchem.3c02355 HEK293 1
38466654 10.1021/acs.jmedchem.3c02355 NCM460 1

Data from ChEMBL 36 via Core Engine