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Compound Detail

CHEMBL256496

PSOROXANTHIN CHLOROHYDRIN
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O=c1c2c(O)cccc2oc2ccc3c(c12)CC(C(O)(CO)CCl)O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256496
Name PSOROXANTHIN CHLOROHYDRIN
Phase Preclinical
Structure Type MOL
InChI Key RJDOXCXLBLHXNV-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

362.8
MW (Da)
1.92
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClO6
MW 362.76
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.99

Activity Summary

IC50 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ABAE
CHEMBL613546
 IC50 8.4 8.4 4.0 1
A2780
CHEMBL614004
 IC50 7.38 7.38 42.0 1
HCT-116
CHEMBL394
 IC50 7.17 7.17 68.0 1
SK-BR-3
CHEMBL613834
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ABAE IC50 = 4.0 nM 8.4 Cytotoxicity against bovine ABAE cells 18247570
A2780 IC50 = 42.0 nM 7.38 Cytotoxicity against human A2780 cells 18247570
HCT-116 IC50 = 68.0 nM 7.17 Cytotoxicity against human HCT116 cells 18247570
SK-BR-3 IC50 = 2000.0 nM 5.7 Cytotoxicity against human SKBR3 cells 18247570

Literature References

PubMed DOI Target Context # Activities
18247570 10.1021/np070523l A2780 1
18247570 10.1021/np070523l HCT-116 1
18247570 10.1021/np070523l ABAE 1
18247570 10.1021/np070523l SK-BR-3 1

Data from ChEMBL 36 via Core Engine