Compound Detail
CHEMBL100182
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COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)NCCN(C)C)c35)[nH]c2c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL100182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRXZPDMEFUODPB-BCOMRZATSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
2.62
ALogP
7
HBA
3
HBD
129.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 8.46 | 7.935 | 3.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 3.5 | nM | 8.46 | In vitro inhibition HeLa S3 cell growth by 50% after 72 hr. | 10425104 |
| HeLa | IC50 | = | 39.0 | nM | 7.41 | 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