Compound Detail
CHEMBL427787
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C[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL427787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAQRLZFEWBTCCO-GOSISDBHSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.06
ALogP
5
HBA
2
HBD
84.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.68
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.68 | 7.68 | 21.0 | 2 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.62 | 7.62 | 24.0 | 2 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.0 | 7.0 | 99.0 | 2 |
| HCT-116 CHEMBL394 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 21.0 | nM | 7.68 | Antiproliferative activity against HCT116 cells | 17125279 |
| HCT-116 | IC50 | = | 21.0 | nM | 7.68 | Antiproliferative activity against human HCT116 cells assessed as BrdU incorpora... | 19320489 |
| Aurora kinase A | IC50 | = | 24.0 | nM | 7.62 | Inhibition of Aurora A kinase | 17125279 |
| Aurora kinase A | IC50 | = | 24.0 | nM | 7.62 | Inhibition of aurora A kinase | 19320489 |
| HCT-116 | EC50 | = | 100.0 | nM | 7.0 | Cell cycle arrest in HCT116 cells by accumulation at G2/M phase | 17125279 |
| Aurora kinase B | IC50 | = | 99.0 | nM | 7.0 | Inhibition of Aurora B kinase | 17125279 |
| Aurora kinase B | IC50 | = | 99.0 | nM | 7.0 | Inhibition of aurora B kinase | 19320489 |
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 |
Data from ChEMBL 36 via Core Engine