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Compound Detail

CHEMBL34316

CALYCOPTERONE
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COC1=C(OC)[C@@]2(OC)c3c(O)c(OC)c4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](OC)C[C@H](c1ccccc1)O4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34316
Name CALYCOPTERONE
Phase Preclinical
Structure Type MOL
InChI Key CRTQTCGLSVSTRI-ZXTJMZMPSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

614.6
MW (Da)
5.72
ALogP
10
HBA
1
HBD
111.1
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C35H34O10
MW 614.65
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 2.21

Activity Summary

IC50 5 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 6.9 6.45 125.0 2
HT-29
CHEMBL384
 IC50 6.62 6.325 240.0 2
SK-VLB
CHEMBL614927
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 125.0 nM 6.9 Comparison of cytotoxicity of calycopterone and flavone with doxorubicin against... 8182705
HT-29 IC50 = 240.0 nM 6.62 Compound was tested for cytotoxicity against colon adenocarcinoma 8182705
HT-29 IC50 = 930.0 nM 6.03 Compound was tested for cytotoxicity against colon adenocarcinoma 8182705
SK-OV-3 IC50 = 1000.0 nM 6.0 Comparison of cytotoxicity of calycopterone and flavone with doxorubicin against... 8182705
SK-VLB IC50 = 1900.0 nM 5.72 Compound was tested for cytotoxicity against ovarian adenocarcinoma, multidrug r... 8182705

Literature References

PubMed DOI Target Context # Activities
8182705 10.1021/jm00036a012 KB 2
8182705 10.1021/jm00036a012 SK-OV-3 2
8182705 10.1021/jm00036a012 HT-29 2
8182705 10.1021/jm00036a012 BC1 cell line 1
8182705 10.1021/jm00036a012 Fibrosarcoma cell line 1
8182705 10.1021/jm00036a012 Lung cancer cell line 1
8182705 10.1021/jm00036a012 Colon carcinoma cell 1
8182705 10.1021/jm00036a012 P388 1
8182705 10.1021/jm00036a012 A-431 1
8182705 10.1021/jm00036a012 U373 MG 1
8182705 10.1021/jm00036a012 SK-VLB 1

Data from ChEMBL 36 via Core Engine