Compound Detail
CHEMBL3355074
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C[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
Basic Information
| ChEMBL ID | CHEMBL3355074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJVYZVMUDBIEES-CYBMUJFWSA-N |
6
Targets
6
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
449.0
MW (Da)
2.96
ALogP
6
HBA
1
HBD
87.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 64.0 | % | Rattus norvegicus |
| T1/2 | 0.86 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 0.4 | nM | 9.4 | Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphasc... | 25589927 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of CHK1 in HeLa S3 cells assessed as inhibition of phosphorylation at... | 25589927 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of DNA-PK (unknown origin) using GGGGMEEPQSDPSVEPPLSQETFSDLWKLLPE pep... | 25589927 |
| Serine-protein kinase ATM | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of ATM (unknown origin) using p53-Q10-K17 peptide substrate by alphas... | 25589927 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of mTOR (unknown origin) by alphascreen SureFire p70 S6K (p-Thr389) a... | 25589927 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of human ERG by automated whole cell electrophysiology | 25589927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25589927 | 10.1021/ml500353p | Rattus norvegicus | 4 |
| 25589927 | 10.1021/ml500353p | No relevant target | 2 |
| 25589927 | 10.1021/ml500353p | ADMET | 2 |
| 25589927 | 10.1021/ml500353p | Serine/threonine-protein kinase ATR | 1 |
| 25589927 | 10.1021/ml500353p | Serine-protein kinase ATM | 1 |
| 25589927 | 10.1021/ml500353p | DNA-dependent protein kinase catalytic subunit | 1 |
| 25589927 | 10.1021/ml500353p | Serine/threonine-protein kinase mTOR | 1 |
| 25589927 | 10.1021/ml500353p | Serine/threonine-protein kinase Chk1 | 1 |
| 25589927 | 10.1021/ml500353p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine