Compound Detail
CHEMBL5555470
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COc1cc(-n2cnc3ccc(-c4ccc(C)c(NC(=O)CCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)c4)nc32)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL5555470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJXAGCRHNWQMJJ-BMHWHTMQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
729.9
MW (Da)
5.76
ALogP
10
HBA
4
HBD
157.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.93 | 6.93 | 118.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 118.0 | nM | 6.93 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38996194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38996194 | 10.1021/acs.jmedchem.4c00878 | MCF7 | 1 |
| 38996194 | 10.1021/acs.jmedchem.4c00878 | Katanin p60 ATPase-containing subunit A1 | 1 |
Data from ChEMBL 36 via Core Engine