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Compound Detail

CHEMBL30475

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Cc1ccccc1SCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30475
Phase Preclinical
Structure Type MOL
InChI Key YIMNJGMTEZDFCY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
3.47
ALogP
6
HBA
2
HBD
80.0
PSA (Ų)
0.82
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 C19H23N5S
MW 353.50
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.98

Activity Summary

Ki 1 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 Ki 7.37 7.37 42.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 42.66 nM 7.37 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569

Literature References

PubMed DOI Target Context # Activities
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
6694162 10.1021/jm00368a007 Dihydrofolate reductase 1
6420569 10.1021/jm00368a006 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine