Compound Detail
CHEMBL512135
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Basic Information
| ChEMBL ID | CHEMBL512135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFDNOSFIXVRVDM-UHFFFAOYSA-N |
7
Targets
9
Activities
2
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
441.4
MW (Da)
4.48
ALogP
4
HBA
3
HBD
83.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.1
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| HFF CHEMBL614071 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3248.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3397.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 16.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4078.4 | nM | Rattus norvegicus |
| Cmax | 1246.18 | nM | Rattus norvegicus |
| F | 32.0 | % | Rattus norvegicus |
| T1/2 | 3.6 | hr | Rattus norvegicus |
| T1/2 | 4.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of AKT1 | 19285393 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of AKT3 | 19285393 |
| RAC-alpha serine/threonine-protein kinase | Ki | = | 20.0 | nM | 7.7 | Inhibition of AKT1 | 19285393 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 125.0 | nM | 6.9 | Inhibition of AKT2 | 19285393 |
| RAC-beta serine/threonine-protein kinase | Ki | = | 125.0 | nM | 6.9 | Inhibition of AKT2 | 19285393 |
| Unchecked | IC50 | = | 500.0 | nM | 6.3 | Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells by mec... | 19285393 |
| LNCaP | IC50 | = | 750.0 | nM | 6.12 | Cytotoxicity against human LNCAP cells | 19285393 |
| HFF | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human HFF cells | 19285393 |
| BT-474 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human BT474 cells | 19285393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19285393 | 10.1016/j.bmcl.2009.02.094 | Rattus norvegicus | 8 |
| 19285393 | 10.1016/j.bmcl.2009.02.094 | RAC-alpha serine/threonine-protein kinase | 2 |
| 19285393 | 10.1016/j.bmcl.2009.02.094 | RAC-beta serine/threonine-protein kinase | 2 |
| 19285393 | 10.1016/j.bmcl.2009.02.094 | Unchecked | 1 |
| 19285393 | 10.1016/j.bmcl.2009.02.094 | RAC-gamma serine/threonine-protein kinase | 1 |
| 19285393 | 10.1016/j.bmcl.2009.02.094 | BT-474 | 1 |
| 19285393 | 10.1016/j.bmcl.2009.02.094 | LNCaP | 1 |
| 19285393 | 10.1016/j.bmcl.2009.02.094 | HFF | 1 |
Data from ChEMBL 36 via Core Engine