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Compound Detail

CHEMBL3128017

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COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128017
Phase Preclinical
Structure Type MOL
InChI Key IPQFUDKAKIGJNN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
3.58
ALogP
10
HBA
2
HBD
127.0
PSA (Ų)
0.44
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 C21H19N7O2S
MW 433.50
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.94

Activity Summary

Ki 2 meas. best 10.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 10.72 10.72 0.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.019 nM 10.72 Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preinc... 24428639
Dihydrofolate reductase Ki = 170.0 nM 6.77 Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mi... 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