Compound Detail
CHEMBL103045
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CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c3cc2OC)CC1
Basic Information
| ChEMBL ID | CHEMBL103045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXHWESODWDIJCC-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
592.2
MW (Da)
5.80
ALogP
10
HBA
1
HBD
91.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| LoVo CHEMBL614721 | IC50 | 8.15 | 8.15 | 7.0 | 2 |
| BXPC-3 CHEMBL614530 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 2.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibitory concentration against Mitogen activated protein kinase kinase kinase ... | 12941327 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of MEK1 by raf/MEK1/MAPK coupled assay | 18815050 |
| LoVo | IC50 | = | 7.0 | nM | 8.15 | Inhibitory concentration against LoVo cell proliferation, was determined using C... | 12941327 |
| LoVo | IC50 | = | 7.0 | nM | 8.15 | Antiproliferative activity against human LoVo cells by SRB assay | 18815050 |
| BXPC-3 | IC50 | = | 26.0 | nM | 7.58 | Antiproliferative activity against human BxPC3 cells by SRB assay | 18815050 |
| Insulin-like growth factor 1 receptor | IC50 | = | 50.0 | nM | 7.3 | Inhibition of GST-IGF1R | 19041240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12941327 | 10.1016/s0960-894x(03)00640-1 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 12941327 | 10.1016/s0960-894x(03)00640-1 | LoVo | 1 |
| 12941327 | 10.1016/s0960-894x(03)00640-1 | Caco-2 | 1 |
| 19041240 | 10.1016/j.bmcl.2008.11.037 | Insulin-like growth factor 1 receptor | 1 |
| 18815050 | 10.1016/j.bmc.2008.09.009 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 18815050 | 10.1016/j.bmc.2008.09.009 | LoVo | 1 |
| 18815050 | 10.1016/j.bmc.2008.09.009 | BXPC-3 | 1 |
| 18815050 | 10.1016/j.bmc.2008.09.009 | Rattus norvegicus | 1 |
| 18815050 | 10.1016/j.bmc.2008.09.009 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine