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Compound Detail

CHEMBL72049

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Cc1nc(O)c2cc(Sc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72049
Phase Preclinical
Structure Type MOL
InChI Key MKDBWYCLGUTBPW-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
2.84
ALogP
7
HBA
4
HBD
149.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O6S
MW 441.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL3160
 IC50 4.99 4.99 10300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase IC50 = 10300.0 nM 4.99 In vitro inhibition against L1210 thymidylate synthase (TS) 2066994

Literature References

PubMed DOI Target Context # Activities
2066994 10.1021/jm00111a042 Thymidylate synthase 1
2066994 10.1021/jm00111a042 L1210 1

Data from ChEMBL 36 via Core Engine