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Compound Detail

CHEMBL3128019

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COc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128019
Phase Preclinical
Structure Type MOL
InChI Key FIEFELYFISMRLD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.9
MW (Da)
4.53
ALogP
9
HBA
2
HBD
114.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClN6O2S
MW 452.93
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.14

Activity Summary

Ki 1 meas. best 10.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 10.32 10.32 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.048 nM 10.32 Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preinc... 24428639

Literature References

PubMed DOI Target Context # Activities
24428639 10.1021/jm401204g Staphylococcus aureus 3
24428639 10.1021/jm401204g Dihydrofolate reductase 2
24428639 10.1021/jm401204g Unchecked 1

Data from ChEMBL 36 via Core Engine