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Compound Detail

CHEMBL2332123

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COc1ccc(C/C(=N\O)C(=O)NC[C@@H](O)c2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2332123
Phase Preclinical
Structure Type MOL
InChI Key FZBQAWDXVQGOIC-WDMWBOBFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

666.2
MW (Da)
4.54
ALogP
7
HBA
3
HBD
103.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H28Br3N3O5
MW 666.21
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.06

Activity Summary

IC50 3 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.31 5.31 4900.0 1
NFF
CHEMBL614198
 IC50 4.8 4.8 16000.0 1
HeLa
CHEMBL399
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 4900.0 nM 5.31 Cytotoxicity against human PC3 cells assessed as inhibition of cell viability af... 23489291
NFF IC50 = 16000.0 nM 4.8 Cytotoxicity against human NFF cells assessed as inhibition of cell viability af... 23489291
HeLa IC50 = 19000.0 nM 4.72 Cytotoxicity against human HeLa cells assessed as inhibition of cell viability a... 23489291

Literature References

PubMed DOI Target Context # Activities
23489291 10.1021/np300648d NFF 1
23489291 10.1021/np300648d PC-3 1
23489291 10.1021/np300648d HeLa 1

Data from ChEMBL 36 via Core Engine