Compound Detail
CHEMBL385872
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CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](O)c3ccccc3)C4)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL385872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGHHVSJZWGWWDG-JOCHJYFZSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
1.99
ALogP
6
HBA
3
HBD
104.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.22
EC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.32 | 7.32 | 48.0 | 2 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.01 | 7.01 | 97.0 | 2 |
| HCT-116 CHEMBL394 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 6.0 | nM | 8.22 | Inhibition of Aurora A kinase | 17125279 |
| Aurora kinase A | IC50 | = | 6.0 | nM | 8.22 | Inhibition of aurora A kinase | 19320489 |
| Aurora kinase B | IC50 | = | 48.0 | nM | 7.32 | Inhibition of Aurora B kinase | 17125279 |
| Aurora kinase B | IC50 | = | 48.0 | nM | 7.32 | Inhibition of aurora B kinase | 19320489 |
| ALK tyrosine kinase receptor | IC50 | = | 91.0 | nM | 7.04 | Inhibition of human ALK cytoplasmic domain (1060 to 1620 residues) expressed in ... | 30188734 |
| HCT-116 | IC50 | = | 97.0 | nM | 7.01 | Antiproliferative activity against HCT116 cells | 17125279 |
| HCT-116 | IC50 | = | 97.0 | nM | 7.01 | Antiproliferative activity against human HCT116 cells assessed as BrdU incorpora... | 19320489 |
| HCT-116 | EC50 | = | 200.0 | nM | 6.7 | Cell cycle arrest in HCT116 cells by accumulation at G2/M phase | 17125279 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125279 | 10.1021/jm060897w | HCT-116 | 2 |
| 17125279 | 10.1021/jm060897w | Aurora kinase A | 1 |
| 17125279 | 10.1021/jm060897w | Aurora kinase B | 1 |
| 19320489 | 10.1021/jm8012129 | Aurora kinase A | 1 |
| 19320489 | 10.1021/jm8012129 | Aurora kinase B | 1 |
| 19320489 | 10.1021/jm8012129 | HCT-116 | 1 |
| 30188734 | 10.1021/acs.jmedchem.8b01092 | ALK tyrosine kinase receptor | 1 |
Data from ChEMBL 36 via Core Engine