Compound Detail
CHEMBL3329606
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CC[C@@H](c1ncccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3329606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKFHMVNLZCJNBT-JVOXNHGTSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.4
MW (Da)
6.47
ALogP
4
HBA
1
HBD
83.4
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 8.15 | 7.5567 | 7.0 | 3 |
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human MDM2 (1-188 aa) -p53 (1-83 aa) interaction expressed in Esch... | 25147610 |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human MDM2 (1-188 aa) -p53 (1-83 aa) interaction expressed in Esch... | 25147610 |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 60.0 | nM | 7.22 | Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay co... | - |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 60.0 | nM | 7.22 | Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay co... | - |
| SJSA-1 | IC50 | = | 420.0 | nM | 6.38 | Antiproliferative activity against human SJSA1 cells after 3 days by EdU incorpo... | 25147610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25147610 | 10.1021/ml500142b | Tumour suppressor p53/oncoprotein Mdm2 | 2 |
| 25147610 | 10.1021/ml500142b | SJSA-1 | 1 |
Data from ChEMBL 36 via Core Engine