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Compound Detail

CHEMBL154620

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COC1C(CO)OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(CCCCOC(=O)CBr)C4=O)C(O)C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL154620
Phase Preclinical
Structure Type MOL
InChI Key BVSYWRUXRMPTKX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

694.5
MW (Da)
3.37
ALogP
10
HBA
4
HBD
163.6
PSA (Ų)
0.08
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H32BrN3O9
MW 694.54
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness 0.61

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 IC50 6.3 6.3 500.0 1
P388
CHEMBL389
 IC50 5.71 5.71 1940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS IC50 = 500.0 nM 6.3 Anti-HIV-1 activity in CEM-SS cells was measured by the quantification of the re... 10052965
P388 IC50 = 1940.0 nM 5.71 Cytotoxicity against P388 leukemia cells 10052965

Literature References

PubMed DOI Target Context # Activities
10052965 10.1021/jm980396d P388 2
10052965 10.1021/jm980396d CEM-SS 2
10052965 10.1021/jm980396d Bacillus cereus 2
10052965 10.1021/jm980396d Unchecked 2
10052965 10.1021/jm980396d Protein kinase C (PKC) 1
10052965 10.1021/jm980396d Nucleic Acid 1
10052965 10.1021/jm980396d DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine