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Compound Detail

CHEMBL2046711

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COc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4cccc(Cl)c4)s3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2046711
Phase Preclinical
Structure Type MOL
InChI Key OJHHPUCPMBUZJM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

487.0
MW (Da)
5.40
ALogP
8
HBA
1
HBD
86.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClN4O3S2
MW 487.01
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.78

Activity Summary

IC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 450.0 nM 6.35 Cytotoxicity against FLT3-dependent human MV4-11 cells after 72 hrs by MTT assay 22452518

Literature References

PubMed DOI Target Context # Activities
22452518 10.1021/jm300042x MV4-11 1
22452518 10.1021/jm300042x HCT-116 1

Data from ChEMBL 36 via Core Engine