Compound Detail
CHEMBL3355073
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Basic Information
| ChEMBL ID | CHEMBL3355073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUBCMYKDFDSVRG-CQSZACIVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
2.31
ALogP
6
HBA
1
HBD
87.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 1.0 | nM | 9.0 | Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphasc... | 25589927 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of CHK1 in HeLa S3 cells assessed as inhibition of phosphorylation at... | 25589927 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of DNA-PK (unknown origin) using GGGGMEEPQSDPSVEPPLSQETFSDLWKLLPE pep... | 25589927 |
| Serine-protein kinase ATM | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of ATM (unknown origin) using p53-Q10-K17 peptide substrate by alphas... | 25589927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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