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Compound Detail

CHEMBL3350557

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CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)O[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350557
Phase Preclinical
Structure Type MOL
InChI Key JNMXCWUKDUQJFF-HHJYCPGKSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
1.94
ALogP
8
HBA
5
HBD
146.0
PSA (Ų)
0.24
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 C27H23N3O7
MW 501.50
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness 1.02

Activity Summary

IC50 11 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 IC50 6.8 6.8 160.0 3
P388
CHEMBL389
 IC50 6.16 5.822 690.0 5
B16
CHEMBL381
 IC50 6.05 5.19 900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS IC50 = 160.0 nM 6.8 Compound was tested for anti-HIV activity in HIV -I Lai infected CEM-SS cells. 10346933
CEM-SS IC50 = 160.0 nM 6.8 Anti-HIV-1 activity in CEM-SS cells was measured by the quantification of the re... 10052965
CEM-SS IC50 = 160.0 nM 6.8 Inhibitory concentration is tested in HIV-1 Lai-infected CEM-SS cells 9572888
P388 IC50 = 690.0 nM 6.16 In vitro inhibitory concentration against murine P388 leukemia cell proliferatio... 10346933
P388 IC50 = 690.0 nM 6.16 Cytotoxicity against P388 leukemia cells 10052965
P388 IC50 = 690.0 nM 6.16 Antiproliferative activity measured against P388 Leukemia cells 9572888
B16 IC50 = 900.0 nM 6.05 Antiproliferative activity measured against murine B16 melanoma cells 9572888
P388 IC50 = 3500.0 nM 5.46 Antiproliferative activity against P388 Murine Leukemia cells 8893841
P388 IC50 = 6800.0 nM 5.17 Inhibition of P388 Leukemia cell proliferation 9341921
B16 IC50 = 17500.0 nM 4.76 Inhibition of murine B16 Melanoma cell proliferation 9341921
B16 IC50 = 17500.0 nM 4.76 Antiproliferative activity against B16 mouse melanoma cells 8893841

Literature References

PubMed DOI Target Context # Activities
10346933 10.1021/jm980702n P388 5
10346933 10.1021/jm980702n CEM-SS 3
9572888 10.1021/jm970843+ Bacillus cereus 2
9572888 10.1021/jm970843+ CEM-SS 2
10052965 10.1021/jm980396d P388 2
10052965 10.1021/jm980396d CEM-SS 2
10052965 10.1021/jm980396d Unchecked 2
10052965 10.1021/jm980396d Bacillus cereus 1
9572888 10.1021/jm970843+ B16 1
9341921 10.1021/jm9702084 DNA topoisomerase II 1
8893841 10.1021/jm9603779 Bacillus cereus 1
9341921 10.1021/jm9702084 Bacillus cereus 1
9341921 10.1021/jm9702084 P388 1
9341921 10.1021/jm9702084 B16 1
9341921 10.1021/jm9702084 Protein kinase C alpha type 1
10052965 10.1021/jm980396d DNA topoisomerase 1 1
10052965 10.1021/jm980396d Nucleic Acid 1
10052965 10.1021/jm980396d Protein kinase C (PKC) 1
10346933 10.1021/jm980702n DNA topoisomerase 1 1
10346933 10.1021/jm980702n Bacillus cereus 1

Data from ChEMBL 36 via Core Engine