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Compound Detail

CHEMBL422107

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O=C1NC(O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422107
Phase Preclinical
Structure Type MOL
InChI Key WGAFRSXCWMBYJY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

396.2
MW (Da)
5.00
ALogP
2
HBA
4
HBD
80.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H11Cl2N3O2
MW 396.23
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness 0.51

Activity Summary

IC50 2 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.08 5.08 8400.0 1
P388
CHEMBL389
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 8400.0 nM 5.08 Antiproliferative activity against B16 mouse melanoma cells 8893841
P388 IC50 = 9000.0 nM 5.05 Antiproliferative activity against P388 Murine Leukemia cells 8893841

Literature References

PubMed DOI Target Context # Activities
8893841 10.1021/jm9603779 Protein kinase C alpha type 1
8893841 10.1021/jm9603779 Unchecked 1
8893841 10.1021/jm9603779 B16 1
8893841 10.1021/jm9603779 P388 1
8893841 10.1021/jm9603779 DNA topoisomerase 1 1
8893841 10.1021/jm9603779 DNA topoisomerase 2-beta 1
8893841 10.1021/jm9603779 Bacillus cereus 1

Data from ChEMBL 36 via Core Engine