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Compound Detail

CHEMBL1236538

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1236538
Phase Preclinical
Structure Type MOL
InChI Key RBQXEHDSKLSKLJ-RRKCRQDMSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

342.6
MW (Da)
-1.05
ALogP
7
HBA
4
HBD
151.1
PSA (Ų)
0.51
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 C9H12ClN2O8P
MW 342.63
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.85

Activity Summary

Ki 7 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL3160
 Ki 6.82 6.67 150.0 2
Thymidylate synthase
CHEMBL5328
 Ki 6.72 6.2925 190.0 4
Lacticaseibacillus casei
CHEMBL613075
 Ki 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 150.0 nM 6.82 Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 c... 11101356
Lacticaseibacillus casei Ki = 190.0 nM 6.72 Inhibition of dTMP synthetase in the absence of CH2-H4 folate Lactobacillus case... 6876083
Thymidylate synthase Ki = 190.0 nM 6.72 Competitive inhibition of thymidylate synthase purified from methotrexate-resist... 114660
Thymidylate synthase Ki = 190.0 nM 6.72 Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-... 410930
Thymidylate synthase Ki = 200.0 nM 6.7 The compound was evaluated for the inhibition of dTMP synthetase from Lactobacil... 6796687
Thymidylate synthase Ki = 300.0 nM 6.52 Time-independent inhibition of thymidylate synthase from parenteral L1210 cells 11101356
Thymidylate synthase Ki = 9390.0 nM 5.03 Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-... 410930

Literature References

PubMed DOI Target Context # Activities
11101356 10.1021/jm000975u Thymidylate synthase 2
11101356 10.1021/jm000975u Unchecked 2
410930 10.1021/jm00221a021 Thymidylate synthase 2
6796687 10.1021/jm00144a003 Thymidylate synthase 1
6876083 10.1021/jm00362a012 Lacticaseibacillus casei 1
114660 10.1021/jm00195a028 Thymidylate synthase 1

Data from ChEMBL 36 via Core Engine