Compound Detail
CHEMBL1223852
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CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL1223852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTVDFSLWFKLJDQ-IEOSBIPESA-N |
7
Targets
7
Activities
2
Assay Types
21
PK Parameters
20
Publications
0
Known Names
Molecular Properties
446.7
MW (Da)
7.76
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.42
EC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast CHEMBL613838 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.42 | 5.42 | 3850.0 | 1 |
| M-phase inducer phosphatase 2 CHEMBL4804 | IC50 | 4.63 | 4.63 | 23230.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.46 | 4.46 | 35090.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.43 | 4.43 | 37300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.07 | 4.07 | 85300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3976.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1975.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 26412.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 14227.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4235.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2067.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 27889.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 16756.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 20.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1161.8 | nM | Mus musculus |
| Cmax | 6744.72 | nM | Rattus norvegicus |
| Cmax | 5300.86 | nM | Canis lupus familiaris |
| F | 24.0 | % | Mus musculus |
| T1/2 | 16.2 | hr | Mus musculus |
| T1/2 | 5.8 | hr | Mus musculus |
| T1/2 | 16.6 | hr | Rattus norvegicus |
| T1/2 | 23.7 | hr | Canis lupus familiaris |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Canis lupus familiaris |
| Vd | 27.6 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast | EC50 | = | 36.0 | nM | 7.44 | Cytoprotective activity against BSO-induced human FRDA primary patient fibroblas... | 22137789 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3850.0 | nM | 5.42 | Inhibition of purified recombinant PTP1B catalytic domain (unknown origin) using... | 25497963 |
| M-phase inducer phosphatase 2 | IC50 | = | 23230.0 | nM | 4.63 | Inhibition of CDC25B (unknown origin) using pNPP as substrate by spectrophotomet... | 25497963 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 35090.0 | nM | 4.46 | Inhibition of TC-PTP (unknown origin) using pNPP as substrate by spectrophotomet... | 25497963 |
| NCI-H460 | IC50 | = | 37300.0 | nM | 4.43 | Cytotoxicity against human NCI-H460 cells after 72 hrs by MTS reduction assay | 20704331 |
| NON-PROTEIN TARGET | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity against human HL60 cells by SRB assay | 25497963 |
| A549 | IC50 | = | 85300.0 | nM | 4.07 | Cytotoxicity against human A549 cells by SRB assay | 25497963 |
Literature References
Data from ChEMBL 36 via Core Engine