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Compound Detail

CHEMBL359501

CIRRHOPETALANTHIN
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COc1cc(O)c(-c2c(O)cc(OC)c3c2ccc2cc(O)ccc23)c2ccc3cc(O)ccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL359501
Name CIRRHOPETALANTHIN
Phase Preclinical
Structure Type MOL
InChI Key CNLFNDMTGHNGIV-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

478.5
MW (Da)
6.81
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.21
QED
1
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 C30H22O6
MW 478.50
Aromatic Rings 6
Heavy Atoms 36
NP-Likeness 0.75

Activity Summary

IC50 9 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.22 6.035 600.0 2
Bel-7402
CHEMBL614279
 IC50 5.08 5.08 8400.0 1
BGC-823
CHEMBL614526
 IC50 4.98 4.98 10500.0 1
HCT-8
CHEMBL613510
 IC50 4.95 4.95 11200.0 1
MCF7
CHEMBL387
 IC50 4.9 4.9 12500.0 1
A2780
CHEMBL614004
 IC50 4.88 4.88 13200.0 1
A549
CHEMBL392
 IC50 4.75 4.75 17800.0 1
Beta tubulin
CHEMBL3186
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/CB... 27525452
NON-PROTEIN TARGET IC50 = 1400.0 nM 5.85 Antiinflammatory activity in human neutrophils assessed as inhibition of FMLP/cy... 27525452
Bel-7402 IC50 = 8400.0 nM 5.08 Cytotoxicity against human Bel7402 cells after 96 hrs by MTT assay 16792409
BGC-823 IC50 = 10500.0 nM 4.98 Cytotoxicity against human BGC823 cells after 96 hrs by MTT assay 16792409
HCT-8 IC50 = 11200.0 nM 4.95 Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay 16792409
MCF7 IC50 = 12500.0 nM 4.9 Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay 16792409
A2780 IC50 = 13200.0 nM 4.88 Cytotoxicity against human A2780 cells after 96 hrs by MTT assay 16792409
A549 IC50 = 17800.0 nM 4.75 Cytotoxicity against human A549 cells after 96 hrs by MTT assay 16792409
Beta tubulin IC50 = 30000.0 nM 4.52 Inhibition of tubulin polymerization interacting at the colchicine binding site. 15686910

Literature References

PubMed DOI Target Context # Activities
25760525 10.1021/np501012n Staphylococcus aureus 3
29280630 10.1021/acs.jnatprod.7b00619 Staphylococcus aureus 3
27525452 10.1021/acs.jnatprod.6b00118 NON-PROTEIN TARGET 2
15686910 10.1016/j.bmcl.2004.12.026 Beta tubulin 1
16792409 10.1021/np060087n A549 1
16792409 10.1021/np060087n A2780 1
16792409 10.1021/np060087n Bel-7402 1
16792409 10.1021/np060087n BGC-823 1
16792409 10.1021/np060087n HCT-8 1
16792409 10.1021/np060087n MCF7 1
16792409 10.1021/np060087n WISH 1
25760525 10.1021/np501012n Enterococcus faecalis 1
25760525 10.1021/np501012n Staphylococcus epidermidis 1
25760525 10.1021/np501012n Bacillus subtilis 1
25760525 10.1021/np501012n Escherichia coli 1
25760525 10.1021/np501012n Proteus vulgaris 1

Data from ChEMBL 36 via Core Engine