Compound Detail
CHEMBL4207458
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CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)C)[C@@H]2CC1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4207458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDWGVXJIDIRQME-DCNFBYMVSA-N |
| Parent Compound | CHEMBL2220079 |
| Active Moiety | CHEMBL2220079 |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
293.4
MW (Da)
1.98
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW1990 CHEMBL1075592 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| HL60/ADR CHEMBL4296430 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| K562/Adr CHEMBL4296449 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SH-SY5Y | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human SH-SY5Y cells after 48 hrs by MTT assay | 29641204 |
| SW1990 | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human SW1990 cells after 48 hrs by MTT assay | 29641204 |
| Unchecked | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human K562/G cells after 48 hrs by MTT assay | 29641204 |
| K562/Adr | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human K562/ADR cells after 48 hrs by MTT assa... | 29641204 |
| K562 | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human K562 cells after 48 hrs by MTT assay | 29641204 |
| HL60/ADR | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human HL60/ADR cells after 48 hrs by MTT assa... | 29641204 |
| HL-60 | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay | 29641204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29641204 | 10.1021/acs.jmedchem.8b00241 | HL-60 | 6 |
| 29641204 | 10.1021/acs.jmedchem.8b00241 | HL60/ADR | 3 |
| 29641204 | 10.1021/acs.jmedchem.8b00241 | K562 | 3 |
| 29641204 | 10.1021/acs.jmedchem.8b00241 | K562/Adr | 3 |
| 29641204 | 10.1021/acs.jmedchem.8b00241 | Unchecked | 3 |
| 29641204 | 10.1021/acs.jmedchem.8b00241 | SH-SY5Y | 3 |
| 29641204 | 10.1021/acs.jmedchem.8b00241 | SW1990 | 3 |
| 29641204 | 10.1021/acs.jmedchem.8b00241 | Danio rerio | 2 |
Data from ChEMBL 36 via Core Engine