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Compound Detail

CHEMBL5564050

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

Basic Information

ChEMBL ID CHEMBL5564050
Phase Preclinical
Structure Type MOL
InChI Key YDQJPRYHUOYWBW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
5.25
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N4O2
MW 418.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 IC50 7.22 7.22 60.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 60.23 nM 7.22 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