Compound Detail
CHEMBL4215300
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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(OC)C2)c1
Basic Information
| ChEMBL ID | CHEMBL4215300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCHOYOABTVPSLZ-SFHVURJKSA-N |
5
Targets
6
Activities
2
Assay Types
10
PK Parameters
15
Publications
0
Known Names
Molecular Properties
519.7
MW (Da)
3.81
ALogP
9
HBA
1
HBD
87.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.13
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| CaM kinase II delta/gamma CHEMBL4296090 | EC50 | 8.13 | 8.13 | 7.4 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.86 | 7.86 | 13.7 | 1 |
| CaM kinase II alpha/beta CHEMBL4296089 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.38 | 5.38 | 4160.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1557.48 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 25.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 73.0 | % | Rattus norvegicus |
| Fu | 0.151 | - | Rattus norvegicus |
| Fu | 0.159 | - | Canis lupus familiaris |
| Fu | 0.071 | - | Homo sapiens |
| T1/2 | 1.017 | hr | Rattus norvegicus |
| T1/2 | 0.7167 | hr | Canis lupus familiaris |
| T1/2 | 1.033 | hr | Homo sapiens |
| T1/2 | 4.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase type II subunit delta | IC50 | = | 0.1 | nM | 10.0 | Inhibition of recombinant human full length His-tagged CaMK2delta expressed in b... | 29254643 |
| Unchecked | IC50 | = | 0.1 | nM | 10.0 | CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... | - |
| CaM kinase II delta/gamma | EC50 | = | 7.4 | nM | 8.13 | Inhibition of CaMK2gamma/delta in neonatal rat ventricular myocytes assessed as ... | 29254643 |
| Unchecked | EC50 | = | 13.7 | nM | 7.86 | CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... | - |
| CaM kinase II alpha/beta | EC50 | = | 120.0 | nM | 6.92 | Inhibition of CaMK2alpha/beta in neonatal rat cortical neurons assessed as phosp... | 29254643 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4160.0 | nM | 5.38 | Inhibition of human ERG | 29254643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Unchecked | 84 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Rattus norvegicus | 6 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | ADMET | 3 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | No relevant target | 2 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Calcium/calmodulin-dependent protein kinase type II subunit delta | 1 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | CaM kinase II delta/gamma | 1 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | CaM kinase II alpha/beta | 1 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Cytochrome P450 1A2 | 1 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Cytochrome P450 2C9 | 1 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Cytochrome P450 2C19 | 1 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Cytochrome P450 2D6 | 1 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Cytochrome P450 3A4 | 1 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Canis familiaris | 1 |
| 29254643 | 10.1016/j.bmcl.2017.10.040 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine