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Compound Detail

CHEMBL463660

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Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463660
Phase Preclinical
Structure Type MOL
InChI Key IVUDHNYLTWOARV-RNJXMRFFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
-0.80
ALogP
6
HBA
3
HBD
95.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14N2O4S
MW 258.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.31

Activity Summary

IC50 2 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEp-2
CHEMBL614735
 IC50 4.6 4.6 25000.0 1
L1210
CHEMBL386
 IC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 25000.0 nM 4.6 The concentration required to produce a 50% inhibition of clone formation in hum... 1652015
L1210 IC50 = 66000.0 nM 4.18 The concentration required to produce a 50% reduction in the rate of cell prolif... 1652015

Literature References

PubMed DOI Target Context # Activities
1654428 10.1021/jm00113a016 MRC5 3
1654428 10.1021/jm00113a016 MT4 2
1654428 10.1021/jm00113a016 Vero 2
1652015 10.1021/jm00112a007 L1210 1
1652015 10.1021/jm00112a007 HEp-2 1
18272369 10.1016/j.bmc.2008.01.038 Thymidine phosphorylase 1

Data from ChEMBL 36 via Core Engine