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Compound Detail

CHEMBL172176

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CSc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172176
Phase Preclinical
Structure Type MOL
InChI Key WCNVWOCWRJCMQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
5.07
ALogP
5
HBA
1
HBD
66.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N3O2S2
MW 449.60
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.69

Activity Summary

Ki 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL1952
 Ki 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 4200.0 nM 5.38 Inhibition of human Thymidylate synthase (TS) 1548676

Literature References

PubMed DOI Target Context # Activities
1548676 10.1021/jm00083a007 Thymidylate synthase 4
1548676 10.1021/jm00083a007 L1210 1
1548676 10.1021/jm00083a007 CCRF-CEM 1
1548676 10.1021/jm00083a007 GC3M(-) 1

Data from ChEMBL 36 via Core Engine