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Compound Detail

CHEMBL210860

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COc1ccc(C(=O)Nc2sc(C)c(C)c2C(N)=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210860
Phase Preclinical
Structure Type MOL
InChI Key LIHHSRQLJBNWMY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.73
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.88
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 C16H18N2O4S
MW 334.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.51

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.85 6.85 140.0 1
MV4-11
CHEMBL613835
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 140.0 nM 6.85 Inhibition of FLT3 16580199
MV4-11 IC50 = 330.0 nM 6.48 Antiproliferative activity against human MV4-11 cells 16580199

Literature References

PubMed DOI Target Context # Activities
16580199 10.1016/j.bmcl.2006.03.032 Receptor-type tyrosine-protein kinase FLT3 1
16580199 10.1016/j.bmcl.2006.03.032 MV4-11 1

Data from ChEMBL 36 via Core Engine