Compound Detail
CHEMBL1673049
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COc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL1673049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVPMWNDEOMUSJK-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
4.29
ALogP
8
HBA
1
HBD
94.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.02
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 7 CHEMBL5332 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| NCI-H522 CHEMBL614387 | EC50 | 6.02 | 6.02 | 950.0 | 1 |
| BPH-1 CHEMBL2366131 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| PC-3 CHEMBL390 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 5.38 | 5.38 | 4200.0 | 1 |
| SK-N-AS CHEMBL1075578 | EC50 | 5.36 | 5.36 | 4400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 907.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 7871.0 | ng.hr.mL-1 | Mus musculus |
| CL | 18.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2376.03 | nM | Mus musculus |
| F | 86.6 | % | Mus musculus |
| T1/2 | 2.62 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 7 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PA... | 21412406 |
| NCI-H522 | EC50 | = | 950.0 | nM | 6.02 | Antiproliferative activity against human NCI-H522 cells after 72 hrs | 21412406 |
| BPH-1 | EC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against human BPH1 cells after 72 hrs | 21412406 |
| PC-3 | EC50 | = | 3600.0 | nM | 5.44 | Antiproliferative activity against human PC3 cells after 72 hrs | 21412406 |
| NCI-H1299 | EC50 | = | 4200.0 | nM | 5.38 | Antiproliferative activity against human NCI-H1299 cells after 72 hrs | 21412406 |
| SK-N-AS | EC50 | = | 4400.0 | nM | 5.36 | Antiproliferative activity against human SK-N-AS cells after 72 hrs | 21412406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21412406 | 10.1021/ml100304b | Mus musculus | 8 |
| 21412406 | 10.1021/ml100304b | Mitogen-activated protein kinase 7 | 2 |
| 21412406 | 10.1021/ml100304b | PC-3 | 1 |
| 21412406 | 10.1021/ml100304b | BPH-1 | 1 |
| 21412406 | 10.1021/ml100304b | MCF7 | 1 |
| 21412406 | 10.1021/ml100304b | AU565 | 1 |
| 21412406 | 10.1021/ml100304b | SK-N-AS | 1 |
| 21412406 | 10.1021/ml100304b | NCI-H1299 | 1 |
| 21412406 | 10.1021/ml100304b | NCI-H522 | 1 |
Data from ChEMBL 36 via Core Engine