Compound Detail
CHEMBL5274194
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CC1(C)NC(=O)[C@@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)CC2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5274194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXVMGQDTYOZAIB-NIDNNVSCSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
1.41
ALogP
6
HBA
3
HBD
137.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| K562 CHEMBL385 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| HeLa CHEMBL399 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Malme-3M CHEMBL614021 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 0.36 | nM | 9.44 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 32526552 |
| K562 | IC50 | = | 0.76 | nM | 9.12 | Antiproliferative activity against human K562/C1000 cells assessed as inhibition... | 32526552 |
| NCI-H1299 | IC50 | = | 4.0 | nM | 8.4 | Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ... | 32526552 |
| HT-29 | IC50 | = | 4.3 | nM | 8.37 | Antiproliferative activity against human HT-29 cells assessed as inhibition of c... | 32526552 |
| MCF7 | IC50 | = | 5.3 | nM | 8.28 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 32526552 |
| HeLa | IC50 | = | 14.0 | nM | 7.85 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 32526552 |
| Malme-3M | IC50 | = | 45.0 | nM | 7.35 | Antiproliferative activity against human Malme-3M cells assessed as inhibition o... | 32526552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32526552 | 10.1016/j.ejmech.2020.112327 | A2780 | 1 |
| 32526552 | 10.1016/j.ejmech.2020.112327 | Malme-3M | 1 |
| 32526552 | 10.1016/j.ejmech.2020.112327 | MCF7 | 1 |
| 32526552 | 10.1016/j.ejmech.2020.112327 | HT-29 | 1 |
| 32526552 | 10.1016/j.ejmech.2020.112327 | HeLa | 1 |
| 32526552 | 10.1016/j.ejmech.2020.112327 | NCI-H1299 | 1 |
| 32526552 | 10.1016/j.ejmech.2020.112327 | K562 | 1 |
Data from ChEMBL 36 via Core Engine