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Compound Detail

CHEMBL115787

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CS(=O)(=O)Oc1cccc(CC2CN=C(N)N=C2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115787
Phase Preclinical
Structure Type MOL
InChI Key GHEADESGVXHDFE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
-0.13
ALogP
7
HBA
2
HBD
120.1
PSA (Ų)
0.75
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 C12H16N4O3S
MW 296.35
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.11

Activity Summary

Ki 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 6.92 6.92 120.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 120.23 nM 6.92 Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reduct... 8784450

Literature References

PubMed DOI Target Context # Activities
8784450 10.1021/jm960197z Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine