Compound Detail
CHEMBL404875
GOMISIN C Enter ChEMBL ID:
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COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL404875 |
| Name | GOMISIN C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFCGDBKFOKKVAC-DSASHONVSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
4.96
ALogP
9
HBA
1
HBD
101.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.35
Ki 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | Ki | 6.4 | 6.4 | 399.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 4.35 | 4.35 | 44700.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.29 | 4.29 | 51200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.25 | 4.25 | 56400.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 4.15 | 4.15 | 70400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | Ki | = | 399.0 | nM | 6.4 | Mechanism based inhibition of human cytochrome P450 3A4 measured by N-demethylat... | 16248836 |
| SNU-638 | IC50 | = | 44700.0 | nM | 4.35 | Antiproliferative activity against human SNU638 cells after 72 hrs by SRB assay | 18063366 |
| T47D | IC50 | = | 51200.0 | nM | 4.29 | Antiproliferative activity against human T47D cells after 72 hrs by SRB assay | 18063366 |
| MDA-MB-231 | IC50 | = | 56400.0 | nM | 4.25 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB as... | 18063366 |
| SK-HEP1 | IC50 | = | 70400.0 | nM | 4.15 | Antiproliferative activity against human SK-HEP1 cells after 72 hrs by SRB assay | 18063366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33006888 | 10.1021/acs.jnatprod.0c00453 | Rattus norvegicus | 12 |
| 12350139 | 10.1021/np0105127 | Unchecked | 4 |
| - | 10.1039/C6MD00097E | NON-PROTEIN TARGET | 3 |
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 3A4 | 2 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | HCT-15 | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | K562 | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | A549 | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | T47D | 1 |
| 12350139 | 10.1021/np0105127 | Raji | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | MDA-MB-231 | 1 |
| 23265871 | 10.1016/j.bmcl.2012.11.040 | ADMET | 1 |
| 23265871 | 10.1016/j.bmcl.2012.11.040 | Unchecked | 1 |
| - | 10.1039/C6MD00097E | SiHa | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | SNU-638 | 1 |
| - | 10.1039/C6MD00097E | MDA-MB-231 | 1 |
| - | 10.1039/C6MD00097E | A549 | 1 |
| - | 10.1039/C6MD00097E | ADMET | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | SK-HEP1 | 1 |
Data from ChEMBL 36 via Core Engine