Compound Detail
CHEMBL564417
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Cc1cc(N2CCN(CCC#N)CC2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12
Basic Information
| ChEMBL ID | CHEMBL564417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLFIVXXZOYCJGB-XMMPIXPASA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
532.0
MW (Da)
4.06
ALogP
7
HBA
4
HBD
124.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin receptor CHEMBL1981 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.84 | 6.785 | 146.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.63 | 6.63 | 234.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.45 | 6.45 | 356.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin receptor | IC50 | = | 51.0 | nM | 7.29 | Inhibition of insulin receptor | 19610618 |
| Insulin-like growth factor 1 receptor | IC50 | = | 68.0 | nM | 7.17 | Inhibition of IGF1R | 19610618 |
| Focal adhesion kinase 1 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of FAK | 19610618 |
| COLO 205 | IC50 | = | 120.0 | nM | 6.92 | Cytotoxicity against human COLO205 cells | 19610618 |
| NON-PROTEIN TARGET | IC50 | = | 146.0 | nM | 6.84 | Cytotoxicity against human RD1 cells | 19610618 |
| NON-PROTEIN TARGET | IC50 | = | 188.0 | nM | 6.73 | Cytotoxicity against human MDA PCa 2b cells | 19610618 |
| MCF7 | IC50 | = | 234.0 | nM | 6.63 | Cytotoxicity against human MCF7 cells | 19610618 |
| Unchecked | IC50 | = | 356.0 | nM | 6.45 | Inhibition of MEK | 19610618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19610618 | 10.1021/jm9002395 | NON-PROTEIN TARGET | 2 |
| 19610618 | 10.1021/jm9002395 | Insulin-like growth factor 1 receptor | 1 |
| 19610618 | 10.1021/jm9002395 | Insulin receptor | 1 |
| 19610618 | 10.1021/jm9002395 | Focal adhesion kinase 1 | 1 |
| 19610618 | 10.1021/jm9002395 | Unchecked | 1 |
| 19610618 | 10.1021/jm9002395 | Tyrosine-protein kinase Lck | 1 |
| 19610618 | 10.1021/jm9002395 | COLO 205 | 1 |
| 19610618 | 10.1021/jm9002395 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine