Compound Detail
CHEMBL4285143
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O=C(N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
Basic Information
| ChEMBL ID | CHEMBL4285143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYLVNAWPSLBOHA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names
Molecular Properties
494.8
MW (Da)
3.28
ALogP
6
HBA
2
HBD
90.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.61 | 7.61 | 24.3 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.6 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.6 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 2.417 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 24.3 | nM | 7.61 | Inhibition of AKT1 (unknown origin) using biotin-labelled STK as substrate measu... | 30151089 |
| PC-3 | IC50 | = | 3700.0 | nM | 5.43 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 30151089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30151089 | 10.1039/C8MD00197A | PC-3 | 13 |
| 30151089 | 10.1039/C8MD00197A | RAC-alpha serine/threonine-protein kinase | 6 |
| 30151089 | 10.1039/C8MD00197A | ADMET | 4 |
| 30151089 | 10.1039/C8MD00197A | Unchecked | 3 |
| 36503229 | 10.1021/acs.jmedchem.2c01070 | ADMET | 1 |
| 30151089 | 10.1039/C8MD00197A | RAC-gamma serine/threonine-protein kinase | 1 |
| 30151089 | 10.1039/C8MD00197A | RAC-beta serine/threonine-protein kinase | 1 |
| 30151089 | 10.1039/C8MD00197A | Serine/threonine-protein kinase Chk1 | 1 |
| 30151089 | 10.1039/C8MD00197A | Rho-associated protein kinase 1 | 1 |
| 30151089 | 10.1039/C8MD00197A | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 30151089 | 10.1039/C8MD00197A | Protein kinase C alpha type | 1 |
| 30151089 | 10.1039/C8MD00197A | 3-phosphoinositide-dependent protein kinase 1 | 1 |
| 30151089 | 10.1039/C8MD00197A | Tyrosine-protein kinase JAK1 | 1 |
| 30151089 | 10.1039/C8MD00197A | Glycogen synthase kinase-3 beta | 1 |
| 30151089 | 10.1039/C8MD00197A | Cyclin-dependent kinase 1 | 1 |
| 30151089 | 10.1039/C8MD00197A | Serine/threonine-protein kinase B-raf | 1 |
| 30151089 | 10.1039/C8MD00197A | Tyrosine-protein kinase ABL1 | 1 |
| 30151089 | 10.1039/C8MD00197A | Ribosomal protein S6 kinase | 1 |
| 30151089 | 10.1039/C8MD00197A | Ribosomal protein S6 kinase alpha-1 | 1 |
| 30151089 | 10.1039/C8MD00197A | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine