Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3350558

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)N(C)C4=O)O[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350558
Phase Preclinical
Structure Type MOL
InChI Key IDJBSIHZPGRCAI-BJIUMZSASA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

584.4
MW (Da)
3.59
ALogP
8
HBA
4
HBD
137.2
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 C28H23Cl2N3O7
MW 584.41
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness 0.68

Activity Summary

IC50 9 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.22 6.2167 600.0 3
P388CPT5
CHEMBL614224
 IC50 6.22 6.22 600.0 1
B16
CHEMBL381
 IC50 6.21 5.335 610.0 2
CEM-SS
CHEMBL614548
 IC50 5.31 5.2233 4900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 600.0 nM 6.22 In vitro inhibitory concentration against murine P388 leukemia cell proliferatio... 10346933
P388 IC50 = 600.0 nM 6.22 Inhibition of P388 Leukemia cell proliferation 9341921
P388CPT5 IC50 = 600.0 nM 6.22 Antiproliferative activity measured against P388CPT5 cells resistant to Topoisom... 9572888
B16 IC50 = 610.0 nM 6.21 Inhibition of murine B16 Melanoma cell proliferation 9341921
P388 IC50 = 610.0 nM 6.21 Antiproliferative activity measured against P388 Leukemia cells 9572888
CEM-SS IC50 = 4900.0 nM 5.31 Compound was tested for anti-HIV activity in HIV -I Lai infected CEM-SS cells. 10346933
CEM-SS IC50 = 5060.0 nM 5.3 Inhibitory concentration is tested in HIV-1 Lai-infected CEM-SS cells 9572888
CEM-SS IC50 = 8700.0 nM 5.06 Inhibitory concentration is tested in HIV-1 Lai-infected CEM-SS cells 9572888
B16 IC50 = 35000.0 nM 4.46 Antiproliferative activity measured against murine B16 melanoma cells 9572888

Literature References

PubMed DOI Target Context # Activities
9572888 10.1021/jm970843+ CEM-SS 4
10346933 10.1021/jm980702n CEM-SS 3
9572888 10.1021/jm970843+ Bacillus cereus 3
9572888 10.1021/jm970843+ Unchecked 2
9572888 10.1021/jm970843+ DNA topoisomerase 1 2
9572888 10.1021/jm970843+ P388 2
9572888 10.1021/jm970843+ Protein kinase C (PKC) 1
9572888 10.1021/jm970843+ Streptomyces chartreusis 1
9572888 10.1021/jm970843+ B16 1
9572888 10.1021/jm970843+ P388CPT5 1
10346933 10.1021/jm980702n P388 1
9341921 10.1021/jm9702084 DNA topoisomerase 1 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
10346933 10.1021/jm980702n DNA topoisomerase 1 1
10346933 10.1021/jm980702n Bacillus cereus 1

Data from ChEMBL 36 via Core Engine