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Compound Detail

CHEMBL2046725

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COCCOc1cc2ncnc(Sc3nc(CC(=O)Nc4cc(C)cc(C)c4)cs3)c2cc1OCCOC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2046725
Phase Preclinical
Structure Type MOL
InChI Key SHJKEBGLJQAJFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

554.7
MW (Da)
5.09
ALogP
10
HBA
1
HBD
104.7
PSA (Ų)
0.18
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 C27H30N4O5S2
MW 554.69
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.64

Activity Summary

IC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 5.04 5.04 9040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 9040.0 nM 5.04 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