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Compound Detail

CHEMBL3350564

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CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6[nH]c5c32)C(=O)OC4=O)O[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350564
Phase Preclinical
Structure Type MOL
InChI Key OYAIAOPGGDONAT-XTRZKMQQSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

660.3
MW (Da)
3.89
ALogP
9
HBA
4
HBD
143.2
PSA (Ų)
0.17
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 C27H20Br2N2O8
MW 660.27
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness 1.01

Activity Summary

IC50 7 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.04 6.04 910.0 2
CEM-SS
CHEMBL614548
 IC50 5.31 5.31 4850.0 2
P388CPT5
CHEMBL614224
 IC50 5.12 5.12 7580.0 2
B16
CHEMBL381
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 910.0 nM 6.04 In vitro inhibitory concentration against murine P388 leukemia cell proliferatio... 10346933
P388 IC50 = 910.0 nM 6.04 Antiproliferative activity measured against P388 Leukemia cells 9572888
CEM-SS IC50 = 4850.0 nM 5.31 Compound was tested for anti-HIV activity in HIV -I Lai infected CEM-SS cells. 10346933
CEM-SS IC50 = 4850.0 nM 5.31 Inhibitory concentration is tested in HIV-1 Lai-infected CEM-SS cells 9572888
P388CPT5 IC50 = 7580.0 nM 5.12 In vitro inhibitory concentration against murine P388CPT5 leukemia cell prolifer... 10346933
P388CPT5 IC50 = 7580.0 nM 5.12 Antiproliferative activity measured against P388CPT5 cells resistant to Topoisom... 9572888
B16 IC50 = 13000.0 nM 4.89 Antiproliferative activity measured against murine B16 melanoma cells 9572888

Literature References

PubMed DOI Target Context # Activities
10346933 10.1021/jm980702n CEM-SS 3
10346933 10.1021/jm980702n P388 2
9572888 10.1021/jm970843+ CEM-SS 2
10346933 10.1021/jm980702n P388CPT5 1
10346933 10.1021/jm980702n Bacillus cereus 1
10346933 10.1021/jm980702n DNA topoisomerase 1 1
9572888 10.1021/jm970843+ B16 1
9572888 10.1021/jm970843+ P388 1
9572888 10.1021/jm970843+ P388CPT5 1
9572888 10.1021/jm970843+ Bacillus cereus 1
9572888 10.1021/jm970843+ DNA topoisomerase 1 1
9572888 10.1021/jm970843+ Unchecked 1

Data from ChEMBL 36 via Core Engine