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Compound Detail

CHEMBL52964

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COC1C(CO)OC(n2c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6[nH]c5c32)C(=O)N(C)C4=O)C(O)C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52964
Phase Preclinical
Structure Type MOL
InChI Key DEZGMCLFUSECBD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

673.3
MW (Da)
3.81
ALogP
8
HBA
4
HBD
137.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23Br2N3O7
MW 673.31
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness 0.77

Activity Summary

IC50 2 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 IC50 5.93 5.93 1170.0 1
P388
CHEMBL389
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS IC50 = 1170.0 nM 5.93 Compound was tested for anti-HIV activity in HIV -I Lai infected CEM-SS cells. 10346933
P388 IC50 = 4900.0 nM 5.31 In vitro inhibitory concentration against murine P388 leukemia cell proliferatio... 10346933

Literature References

PubMed DOI Target Context # Activities
10346933 10.1021/jm980702n P388 5
10346933 10.1021/jm980702n CEM-SS 3
10346933 10.1021/jm980702n P388CPT5 1
10346933 10.1021/jm980702n Bacillus cereus 1
10346933 10.1021/jm980702n DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine