Compound Detail
CHEMBL5189836
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C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](OC(=O)/C=C/c2ccc(N(C)C)cc2)/C=C/C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL5189836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGPYPXWPRCPIKD-UFWIKHIGSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
4.29
ALogP
6
HBA
1
HBD
76.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.55 | 5.55 | 2810.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4010.43 | ng.hr.mL-1 | Mus musculus |
| CL | 42.47 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 31659.24 | nM | Mus musculus |
| T1/2 | 2.08 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 290.0 | nM | 6.54 | Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... | 35849940 |
| PANC-1 | IC50 | = | 640.0 | nM | 6.19 | Antiproliferative activity against human PANC-1 cells measured after 72 hrs by M... | 35849940 |
| Bel-7402 | IC50 | = | 840.0 | nM | 6.08 | Antiproliferative activity against human Bel-7402 cells measured after 72 hrs by... | 35849940 |
| HeLa | IC50 | = | 860.0 | nM | 6.07 | Antiproliferative activity against human HeLa cells measured after 72 hrs by MTT... | 35849940 |
| ECa-109 cell line | IC50 | = | 1770.0 | nM | 5.75 | Antiproliferative activity against human Eca-109 cells measured after 72 hrs by ... | 35849940 |
| L02 | IC50 | = | 2810.0 | nM | 5.55 | Cytotoxicity against human L02 cells measured after 72 hrs by MTT assay | 35849940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35849940 | 10.1016/j.ejmech.2022.114598 | HepG2 | 35 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | ADMET | 24 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | Bel-7402 | 12 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | HeLa | 1 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | ECa-109 cell line | 1 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | PANC-1 | 1 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | L02 | 1 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | No relevant target | 1 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | ADP-ribosylation factor 1 | 1 |
Data from ChEMBL 36 via Core Engine