Compound Detail
CHEMBL5091595
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C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21
Basic Information
| ChEMBL ID | CHEMBL5091595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMLFGZYEQAMKRK-SCQVZNLVSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
870.5
MW (Da)
4.05
ALogP
12
HBA
5
HBD
206.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 8.89 | 8.89 | 1.3 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | Kd | 8.19 | 8.19 | 6.5 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | Kd | 7.11 | 7.11 | 77.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1400.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | Kd | = | 1.3 | nM | 8.89 | Binding affinity to wild-type human partial length AKT1 expressed in bacterial e... | 34855399 |
| RAC-gamma serine/threonine-protein kinase | Kd | = | 6.5 | nM | 8.19 | Binding affinity to wild-type human partial length AKT3 expressed in bacterial e... | 34855399 |
| RAC-beta serine/threonine-protein kinase | Kd | = | 77.0 | nM | 7.11 | Binding affinity to wild-type human partial length AKT2 expressed in bacterial e... | 34855399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34855399 | 10.1021/acs.jmedchem.1c01476 | Unchecked | 24 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | BT-474 | 2 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | MDA-MB-468 | 2 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | RAC-alpha serine/threonine-protein kinase | 1 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | RAC-beta serine/threonine-protein kinase | 1 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | RAC-gamma serine/threonine-protein kinase | 1 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | PC-3 | 1 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | ADMET | 1 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine