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Compound Detail

CHEMBL603555

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O=c1[nH]c(=O)n(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603555
Phase Preclinical
Structure Type MOL
InChI Key RNBMPPYRHNWTMA-KQTDWGMTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.2
MW (Da)
-2.60
ALogP
8
HBA
5
HBD
171.3
PSA (Ų)
0.37
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 C9H12FN2O9P
MW 342.17
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.97

Activity Summary

Ki 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL6137
 Ki 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 250.0 nM 6.6 Compound was evaluated for the inhibition of dTMP synthetase with respect to dUM... 7328576

Literature References

PubMed DOI Target Context # Activities
3007759 10.1021/jm00154a011 L1210 2
3007759 10.1021/jm00154a011 Raji 2
7328576 10.1021/jm00142a008 Thymidylate synthase 1

Data from ChEMBL 36 via Core Engine