Compound Detail
CHEMBL100185
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COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C4SCCCS4)c35)[nH]c2c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL100185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMTJERFRFVNCRY-JMGYQRAPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
5.19
ALogP
7
HBA
2
HBD
96.7
PSA (Ų)
0.45
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 8.96 | 8.735 | 1.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 1.1 | nM | 8.96 | In vitro inhibition HeLa S3 cell growth by 50% after 72 hr. | 10425104 |
| HeLa | IC50 | = | 3.1 | nM | 8.51 | In vitro inhibition of HeLa S3 cell growth by 50% after 1 hr. | 10425104 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425104 | 10.1021/jm990094r | Mus musculus | 3 |
| 10425104 | 10.1021/jm990094r | HeLa | 2 |
Data from ChEMBL 36 via Core Engine