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Compound Detail

CHEMBL132623

ASCOCHLORIN
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CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132623
Name ASCOCHLORIN
Phase Preclinical
Structure Type MOL
InChI Key SETVRSKZJJWOPA-FLDGXQSCSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

404.9
MW (Da)
5.56
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H29ClO4
MW 404.93
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 2.08

Activity Summary

IC50 6 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.05 6.05 900.0 1
HepG2
CHEMBL395
 IC50 6.05 6.05 900.0 1
C3H 10T1/2
CHEMBL614531
 IC50 6.0 6.0 1000.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.96 5.96 1100.0 1
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 5.89 5.89 1300.0 1
MDA-MB-231
CHEMBL400
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 900.0 nM 6.05 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 34781681
HepG2 IC50 = 900.0 nM 6.05 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 34781681
C3H 10T1/2 IC50 = 1000.0 nM 6.0 Concentration required for inhibition of C3H10T1/2 progenitor cell growth 12954063
MDA-MB-468 IC50 = 1100.0 nM 5.96 Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil... 34516133
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 1300.0 nM 5.89 Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues)... 34516133
MDA-MB-231 IC50 = 2200.0 nM 5.66 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 34516133

Literature References

PubMed DOI Target Context # Activities
34781681 10.1021/acs.jnatprod.1c00834 Staphylococcus aureus 3
19199645 10.1021/np8006793 RAW264.7 2
11374942 10.1021/np000547r Ascobolus 1
34516133 10.1021/acs.jmedchem.1c01402 Dihydroorotate dehydrogenase (quinone), mitochondrial 1
34781681 10.1021/acs.jnatprod.1c00834 Candida albicans 1
34781681 10.1021/acs.jnatprod.1c00834 Pseudomonas aeruginosa 1
34781681 10.1021/acs.jnatprod.1c00834 Escherichia coli 1
34781681 10.1021/acs.jnatprod.1c00834 Enterococcus faecalis 1
34781681 10.1021/acs.jnatprod.1c00834 Bacillus subtilis 1
34781681 10.1021/acs.jnatprod.1c00834 Staphylococcus epidermidis 1
11374942 10.1021/np000547r Staphylococcus aureus 1
12954063 10.1021/jm0205649 C3H 10T1/2 1
11374942 10.1021/np000547r Sordaria fimicola 1
11374942 10.1021/np000547r Candida albicans 1
11374942 10.1021/np000547r Bacillus subtilis 1
12954063 10.1021/jm0205649 Androgen receptor 1
12954063 10.1021/jm0205649 Estrogen receptor beta 1
12954063 10.1021/jm0205649 Estrogen receptor 1
12954063 10.1021/jm0205649 Nuclear receptor subfamily 1 group I member 2 1
12954063 10.1021/jm0205649 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine