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Compound Detail

CHEMBL2234939

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COP(=S)(OC)N(C)/N=C/c1c(O)c2ccccc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2234939
Phase Preclinical
Structure Type MOL
InChI Key YWOXJDLZQXHAIA-RIYZIHGNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
2.28
ALogP
7
HBA
1
HBD
84.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N2O5PS
MW 342.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.09

Activity Summary

IC50 2 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 IC50 4.25 4.25 56500.0 1
HL-60
CHEMBL383
 IC50 4.21 4.21 61800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 IC50 = 56500.0 nM 4.25 Cytotoxicity against Homo sapiens (human) NALM6 cells assessed as reduction in c... -
HL-60 IC50 = 61800.0 nM 4.21 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as reduction in ce... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9703-4 HL-60 1
- 10.1007/s00044-011-9703-4 NALM-6 1

Data from ChEMBL 36 via Core Engine