Compound Detail
CHEMBL4126511
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Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C(N)=O)c(C(C)C)c3)ccnc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4126511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJRZCHGBUZZOPZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
5.14
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL4295888 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 6.4 | 6.4 | 398.1 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 750.06 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 2 | IC50 | = | 7.943 | nM | 8.1 | Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLA... | 29653895 |
| Calcium/calmodulin-dependent protein kinase kinase 2 | IC50 | = | 63.1 | nM | 7.2 | Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosph... | 29653895 |
| Insulin receptor | IC50 | = | 398.11 | nM | 6.4 | Inhibition of INSR (unknown origin) | 29653895 |
| Mitogen-activated protein kinase 8 | IC50 | = | 1995.26 | nM | 5.7 | Inhibition of JNK1 (unknown origin) | 29653895 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 2511.89 | nM | 5.6 | Inhibition of IKK1 (unknown origin) | 29653895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29653895 | 10.1016/j.bmcl.2018.03.034 | Calcium/calmodulin-dependent protein kinase kinase 2 | 2 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | No relevant target | 1 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | Mitogen-activated protein kinase 8 | 1 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | Insulin receptor | 1 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | Rattus norvegicus | 1 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine