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Compound Detail

CHEMBL2046732

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COCCOc1cc2ncnc(Sc3nnc(NC(=O)Nc4cccc(Br)c4)s3)c2cc1OCCOC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2046732
Phase Preclinical
Structure Type MOL
InChI Key CGOLUJXLMGZNMR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

607.5
MW (Da)
5.09
ALogP
11
HBA
2
HBD
129.6
PSA (Ų)
0.13
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23BrN6O5S2
MW 607.51
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 22.0 nM 7.66 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