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Compound Detail

CHEMBL156776

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COC1C(COC(=O)CBr)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)C(O)C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156776
Phase Preclinical
Structure Type MOL
InChI Key HQRSBVWRYYYMCB-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

691.3
MW (Da)
4.19
ALogP
9
HBA
4
HBD
152.1
PSA (Ų)
0.12
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 C29H22BrCl2N3O8
MW 691.32
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness 0.73

Activity Summary

IC50 4 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 IC50 6.48 6.48 330.0 1
P388
CHEMBL389
 IC50 6.37 5.87 430.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS IC50 = 330.0 nM 6.48 Anti-HIV-1 activity in CEM-SS cells was measured by the quantification of the re... 10052965
P388 IC50 = 430.0 nM 6.37 Cytotoxicity against P388 leukemia cells 10052965
P388 IC50 = 4300.0 nM 5.37 Cytotoxicity against P388/CPT5 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