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Compound Detail

CHEMBL3128014

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Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128014
Phase Preclinical
Structure Type MOL
InChI Key WSVACSSBUCFLCD-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

421.9
MW (Da)
4.53
ALogP
8
HBA
2
HBD
108.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClN7S
MW 421.92
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.27

Activity Summary

Ki 6 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 10.96 10.9067 0.0 3
Dihydrofolate reductase
CHEMBL202
 Ki 8.12 8.1 7.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.011 nM 10.96 Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preinc... 24428639
Dihydrofolate reductase Ki = 0.011 nM 10.96 Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... -
Dihydrofolate reductase Ki = 0.016 nM 10.8 Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... -
Dihydrofolate reductase Ki = 7.6 nM 8.12 Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mi... 24428639
Dihydrofolate reductase Ki = 7.6 nM 8.12 Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... -
Dihydrofolate reductase Ki = 8.8 nM 8.06 Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... -

Literature References

PubMed DOI Target Context # Activities
24428639 10.1021/jm401204g Streptococcus pneumoniae 12
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