Compound Detail
CHEMBL3355474
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)cc2c1ncn2[C@@H](C)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL3355474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSPHMGCXSJLCMP-ZIAGYGMSSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
17
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.76
ALogP
8
HBA
1
HBD
106.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 114.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human ATR using ATP substrate measured after 3 hrs | 25589928 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of full-length Chk1 in HeLa S3 cells assessed as phosphorylation at S... | 25589928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25589928 | 10.1021/ml500352s | ADMET | 2 |
| 25589928 | 10.1021/ml500352s | Cytochrome P450 1A2 | 2 |
| 25589928 | 10.1021/ml500352s | Cytochrome P450 2C9 | 2 |
| 25589928 | 10.1021/ml500352s | Cytochrome P450 2D6 | 2 |
| 25589928 | 10.1021/ml500352s | Cytochrome P450 3A4 | 2 |
| 25589928 | 10.1021/ml500352s | Serine/threonine-protein kinase mTOR | 1 |
| 25589928 | 10.1021/ml500352s | Rattus norvegicus | 1 |
| 25589928 | 10.1021/ml500352s | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25589928 | 10.1021/ml500352s | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 25589928 | 10.1021/ml500352s | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 25589928 | 10.1021/ml500352s | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 25589928 | 10.1021/ml500352s | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 25589928 | 10.1021/ml500352s | DNA-dependent protein kinase catalytic subunit | 1 |
| 25589928 | 10.1021/ml500352s | Serine-protein kinase ATM | 1 |
| 25589928 | 10.1021/ml500352s | Serine/threonine-protein kinase ATR | 1 |
| 25589928 | 10.1021/ml500352s | Serine/threonine-protein kinase Chk1 | 1 |
| 25589928 | 10.1021/ml500352s | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine