Compound Detail
CHEMBL3329616
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CC[C@@H](c1cc(C)ccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3329616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXXAJZYALKYVBF-SYBYNBCQSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
525.5
MW (Da)
7.39
ALogP
3
HBA
1
HBD
70.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 8.52 | 7.87 | 3.0 | 2 |
| SJSA-1 CHEMBL2366298 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 3.0 | nM | 8.52 | 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 | Inhibition of human MDM2 (1-188 aa) -p53 (1-83 aa) interaction expressed in Esch... | 25147610 |
| SJSA-1 | IC50 | = | 890.0 | nM | 6.05 | 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 |
| 25147610 | 10.1021/ml500142b | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine