Compound Detail
CHEMBL5592316
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CCN(CC1CCN(c2ccc(C(=O)OC)cc2N)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL5592316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEAHIVKIJKPIBT-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
582.8
MW (Da)
5.76
ALogP
6
HBA
1
HBD
96.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.89
Kd 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta CHEMBL3860 | Kd | 8.8 | 8.8 | 1.6 | 1 |
| GTPase KRas CHEMBL2189121 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| GTPase HRas CHEMBL2167 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | Kd | = | 1.6 | nM | 8.8 | Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged hum... | 38758695 |
| GTPase KRas | EC50 | = | 1300.0 | nM | 5.89 | Induction of Rluc8-tagged and GFP2-tagged K-Ras G12V mutant (unknown origin) dis... | 38758695 |
| GTPase HRas | EC50 | = | 2600.0 | nM | 5.58 | Induction of Rluc8-tagged and GFP2-tagged H-Ras G12V mutant (unknown origin) dis... | 38758695 |
| Unchecked | EC50 | = | 2800.0 | nM | 5.55 | Disruption of Rluc8-tagged PDE6D (unknown origin)/GFP2-tagged K-Ras G12V mutant ... | 38758695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38758695 | 10.1021/acs.jmedchem.3c02129 | Unchecked | 4 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | GTPase KRas | 3 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | MEF | 2 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | GTPase HRas | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | SW-620 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | MIA PaCa-2 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | SW-403 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | PANC-1 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | MDA-MB-231 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | SW480 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | NCI-H358 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | Hs-578T | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | T-24 | 1 |
Data from ChEMBL 36 via Core Engine