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Compound Detail

CHEMBL1172216

SIKOKIANIN C
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COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172216
Name SIKOKIANIN C
Phase Preclinical
Structure Type MOL
InChI Key QOPUSVUZHPIYER-TUXGATLDSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

556.5
MW (Da)
4.79
ALogP
10
HBA
5
HBD
163.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H24O10
MW 556.52
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness 0.89

Activity Summary

IC50 13 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystathionine beta-synthase
CHEMBL3399911
 IC50 6.05 5.0711 900.0 9
HT-29
CHEMBL384
 IC50 5.82 5.65 1500.0 3
Unchecked
CHEMBL612545
 IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystathionine beta-synthase IC50 = 900.0 nM 6.05 Inhibition of full-length GST-fused human CBS assessed as reduction in H2S produ... 30108905
Cystathionine beta-synthase IC50 = 1400.0 nM 5.85 Inhibition of full-length GST-fused human CBS assessed as reduction in H2S produ... 30108905
HT-29 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human HT-29 cells assessed as decrease in cel... 30108705
HT-29 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human HT-29 cells after 24 hrs by CCK8 assay 30108905
HT-29 IC50 = 4700.0 nM 5.33 Antiproliferative activity against human HT-29 cells harboring CBS SiRNA after 2... 30108905
Cystathionine beta-synthase IC50 = 5500.0 nM 5.26 Inhibition of full-length GST-fused human CBS assessed as reduction in H2S produ... 30108905
Cystathionine beta-synthase IC50 = 9200.0 nM 5.04 Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as sub... 30108705
Cystathionine beta-synthase IC50 = 11200.0 nM 4.95 Inhibition of human CBS T193A mutant assessed as reduction in H2S production usi... 30108905
Cystathionine beta-synthase IC50 = 16900.0 nM 4.77 Inhibition of human CBS Y223A mutant assessed as reduction in H2S production usi... 30108905
Cystathionine beta-synthase IC50 = 18700.0 nM 4.73 Inhibition of human CBS N194A mutant assessed as reduction in H2S production usi... 30108905
Cystathionine beta-synthase IC50 = 24000.0 nM 4.62 Inhibition of human CBS Y308A mutant assessed as reduction in H2S production usi... 30108905
Unchecked IC50 = 36000.0 nM 4.44 Antiproliferative activity against human NCM356 cells assessed as decrease in ce... 30108705
Cystathionine beta-synthase IC50 = 43000.0 nM 4.37 Inhibition of human CBS H203A mutant assessed as reduction in H2S production usi... 30108905

Literature References

PubMed DOI Target Context # Activities
30108905 10.1039/C7MD00484B Cystathionine beta-synthase 9
30108905 10.1039/C7MD00484B HT-29 8
30108905 10.1039/C7MD00484B Unchecked 3
30108705 10.1039/C6MD00493H Cystathionine beta-synthase 2
30108705 10.1039/C6MD00493H Unchecked 2
19299148 10.1016/j.bmc.2009.02.050 Plasmodium falciparum 1
22269277 10.1016/j.bmc.2011.12.037 Plasmodium falciparum 1
30108705 10.1039/C6MD00493H HT-29 1
30108705 10.1039/C6MD00493H Cystathionine gamma-lyase 1
30108905 10.1039/C7MD00484B Mus musculus 1

Data from ChEMBL 36 via Core Engine