Compound Detail
CHEMBL2402730
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CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2cccc(C(=O)O)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
Basic Information
| ChEMBL ID | CHEMBL2402730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNBCSWDIOOLREF-FQFMIMTMSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
586.5
MW (Da)
6.93
ALogP
4
HBA
3
HBD
102.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| RKO CHEMBL614879 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 42.0 | nM | 7.38 | Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of i... | 23808545 |
| SJSA-1 | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as grow... | 23808545 |
| HCT-116 | IC50 | = | 410.0 | nM | 6.39 | Cytotoxicity against human HCT116 cells expressing wild type p53 assessed as gro... | 23808545 |
| RKO | IC50 | = | 1540.0 | nM | 5.81 | Cytotoxicity against human RKO cells expressing wild type p53 assessed as growth... | 23808545 |
| MDA-MB-435 | IC50 | = | 9700.0 | nM | 5.01 | Cytotoxicity against human MDA-MB-435 cells expressing p53 mutant assessed as gr... | 23808545 |
| SW480 | IC50 | = | 15600.0 | nM | 4.81 | Cytotoxicity against human SW480 cells expressing p53 mutant assessed as growth ... | 23808545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23808545 | 10.1021/jm400487c | MDA-MB-435 | 1 |
| 23808545 | 10.1021/jm400487c | SW480 | 1 |
| 23808545 | 10.1021/jm400487c | HCT-116 | 1 |
| 23808545 | 10.1021/jm400487c | RKO | 1 |
| 23808545 | 10.1021/jm400487c | SJSA-1 | 1 |
| 23808545 | 10.1021/jm400487c | E3 ubiquitin-protein ligase Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine