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Compound Detail

CHEMBL402271

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CC(=O)Nc1cc(NC(C)=O)c2ccc(/C=C/c3ccccc3Br)nc2c1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402271
Phase Preclinical
Structure Type MOL
InChI Key FSTHXFFRPKTFBB-CMDGGOBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.3
MW (Da)
5.01
ALogP
5
HBA
2
HBD
97.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20BrN3O4
MW 482.33
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.18 5.18 6580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 6580.0 nM 5.18 Antiproliferative activity against mouse P388 cells by MTT assay 17904844

Literature References

PubMed DOI Target Context # Activities
17904844 10.1016/j.bmcl.2007.09.040 P388 1
17904844 10.1016/j.bmcl.2007.09.040 SK-N-MC 1
17904844 10.1016/j.bmcl.2007.09.040 No relevant target 1

Data from ChEMBL 36 via Core Engine