Compound Detail
CHEMBL2177189
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CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(Cc2nnn[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL2177189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJARPYJBPOGMTN-YEPCPMPXSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
558.5
MW (Da)
5.93
ALogP
6
HBA
1
HBD
101.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 9.05 | 8.525 | 0.9 | 4 |
| SJSA-1 CHEMBL2366298 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Cellular tumor antigen p53 CHEMBL4096 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human MDM2-p53 interaction after 18 hrs by HTRF assay | 22524527 |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 1.0 | nM | 9.0 | Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay co... | - |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human MDM2-p53 interaction after 18 hrs by HTRF assay in presence ... | 22524527 |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 10.0 | nM | 8.0 | Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay co... | - |
| SJSA-1 | IC50 | = | 170.0 | nM | 6.77 | Antiproliferative activity against human SJSA1 cells after 3 days by EdU incorpo... | 22524527 |
| Cellular tumor antigen p53 | IC50 | = | 1600.0 | nM | 5.8 | Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expressio... | 22524527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22524527 | 10.1021/jm300354j | Cytochrome P450 3A4 | 2 |
| 22524527 | 10.1021/jm300354j | Tumour suppressor p53/oncoprotein Mdm2 | 2 |
| 22524527 | 10.1021/jm300354j | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 22524527 | 10.1021/jm300354j | SJSA-1 | 1 |
| 22524527 | 10.1021/jm300354j | Cellular tumor antigen p53 | 1 |
Data from ChEMBL 36 via Core Engine