Compound Detail
CHEMBL5266444
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O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5266444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQXBCSQPDGAZOA-NBAFEDJBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
844.9
MW (Da)
-2.26
ALogP
13
HBA
10
HBD
336.1
PSA (Ų)
0.05
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 7.28 | 7.28 | 52.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 52.8 | nM | 7.28 | Antiproliferative activity against human LNCaP cells assessed as reduction in ce... | 36655127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36655127 | 10.1021/acsmedchemlett.2c00510 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine