Compound Detail
CHEMBL5183651
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N=C(N)NCCC[C@@H](NC(=O)CCCCCCCC(=O)N1CCN(C2N=CN=C3NC=CC32)CC1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5183651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBRNKEMUALCIHZ-FGHXTESNSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1439.8
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP-dependent protein kinase (PKA) CHEMBL2094138 | Kd | 10.0 | 10.0 | 0.1 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | Kd | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cAMP-dependent protein kinase (PKA) | Kd | = | 0.1 | nM | 10.0 | Binding affinity to PKA (unknown origin) assessed as dissociation constant | 33730624 |
| Rho-associated protein kinase 2 | Kd | = | 30.0 | nM | 7.52 | Inhibition of ROCK2 (unknown origin) assessed as dissociation constant | 33730624 |
| Unchecked | Kd | = | 310.0 | nM | 6.51 | Inhibition of AKR3 (unknown origin) assessed as dissociation constant | 33730624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33730624 | 10.1016/j.ejmech.2021.113318 | Unchecked | 4 |
| 33730624 | 10.1016/j.ejmech.2021.113318 | cAMP-dependent protein kinase (PKA) | 1 |
| 33730624 | 10.1016/j.ejmech.2021.113318 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine