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Compound Detail

CHEMBL2046719

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COCCOc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4cc(C)cc(C)c4)s3)c2cc1OCCOC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2046719
Phase Preclinical
Structure Type MOL
InChI Key KTVBIMOEYYQEMO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

568.7
MW (Da)
5.39
ALogP
10
HBA
1
HBD
104.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N4O5S2
MW 568.72
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 6.2 6.2 625.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 625.0 nM 6.2 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