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Compound Detail

CHEMBL1818127

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CCOc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1-c1ccc2c(N)nc(N)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818127
Phase Preclinical
Structure Type MOL
InChI Key KBZJKRXRDPRBNM-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
3.90
ALogP
7
HBA
3
HBD
133.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O3S
MW 449.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.10

Activity Summary

Ki 5 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 10.7 10.7 0.0 2
Dihydrofolate reductase
CHEMBL202
 Ki 8.24 8.24 5.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.02 nM 10.7 Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using di... 21831637
Dihydrofolate reductase Ki = 0.02 nM 10.7 Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... -
Dihydrofolate reductase Ki = 5.8 nM 8.24 Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as s... 21831637
Dihydrofolate reductase Ki = 5.8 nM 8.24 Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... -

Literature References

PubMed DOI Target Context # Activities
21831637 10.1016/j.bmcl.2011.07.059 Unchecked 2
21831637 10.1016/j.bmcl.2011.07.059 Dihydrofolate reductase 2
21831637 10.1016/j.bmcl.2011.07.059 Staphylococcus aureus 2
21831637 10.1016/j.bmcl.2011.07.059 Enterococcus faecalis 1
21831637 10.1016/j.bmcl.2011.07.059 Haemophilus influenzae 1
21831637 10.1016/j.bmcl.2011.07.059 Escherichia coli 1

Data from ChEMBL 36 via Core Engine