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Compound Detail

CHEMBL1923247

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COC(=O)C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1923247
Phase Preclinical
Structure Type MOL
InChI Key CQJCYXYDSUGERD-DKGMDFAASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.3
MW (Da)
3.17
ALogP
5
HBA
1
HBD
92.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16BrN3O3
MW 414.26
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.51 5.51 3100.0 1
U-266
CHEMBL2366315
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3100.0 nM 5.51 Antitumor activity against human MM1 cells after 24 to 72 hrs by MTT assay 22036213
U-266 IC50 = 3300.0 nM 5.48 Antitumor activity against human U266 cells after 24 to 72 hrs by MTT assay 22036213

Literature References

PubMed DOI Target Context # Activities
22036213 10.1016/j.bmc.2011.09.057 NON-PROTEIN TARGET 2
22036213 10.1016/j.bmc.2011.09.057 U-266 1

Data from ChEMBL 36 via Core Engine