Compound Detail
CHEMBL5209850
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CC[C@H](C)[C@H]1[C@H](OC)CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c2nc(cs2)C(=O)O[C@H](C)[C@H](N(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL5209850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JATUNNUADHEUQX-MOLMPNHLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
813.1
MW (Da)
4.09
ALogP
11
HBA
2
HBD
159.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.23 | 7.23 | 58.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 58.5 | nM | 7.23 | Anticancer activity against human HT-29 assessed as reduction in cell viability ... | 35072477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35072477 | 10.1021/acs.jnatprod.1c01135 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine