Compound Detail
CHEMBL5184029
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CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL5184029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGNCNVVZCUVPOT-FUVGGWJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
746.0
MW (Da)
3.45
ALogP
8
HBA
3
HBD
157.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Panel NCI-60 (60 carcinoma cell lines) CHEMBL614194 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Panel NCI-60 (60 carcinoma cell lines) | IC50 | = | 105.0 | nM | 6.98 | Cytotoxicity against human Panel NCI-60 (60 carcinoma cell lines) assessed as ce... | 35072477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35072477 | 10.1021/acs.jnatprod.1c01135 | Panel NCI-60 (60 carcinoma cell lines) | 1 |
Data from ChEMBL 36 via Core Engine