Compound Detail
CHEMBL304428
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Basic Information
| ChEMBL ID | CHEMBL304428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTPNDVKVEAIXTI-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
4.61
ALogP
5
HBA
1
HBD
65.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 6.27 | 6.27 | 540.0 | 2 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.79 | 5.79 | 1640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Chk1 mediated phosphorylation of cdc25C | 18077363 |
| Cyclin-dependent kinase 1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of p34cdc2 | 18077363 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 540.0 | nM | 6.27 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 by measuring pho... | 14552792 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 540.0 | nM | 6.27 | Inhibitory activity against Cyclin-dependent kinase 4-cyclin D1 using Rb21 as su... | 12747775 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 680.0 | nM | 6.17 | Inhibitory activity against Cyclin E-cyclin-dependent kinase 2 by measuring phos... | 14552792 |
| HCT-116 | IC50 | = | 700.0 | nM | 6.16 | In vitro antiproliferative activity against HCT116 ( human colon) cell line. | 14552792 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of PKC | 18077363 |
| NCI-H460 | IC50 | = | 1640.0 | nM | 5.79 | In vitro antiproliferative activity against NCI-460 (human lung) cell line. | 14552792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23398362 | 10.1042/bj20121418 | Insulin receptor | 4 |
| 23398362 | 10.1042/bj20121418 | Insulin-like growth factor 1 receptor | 4 |
| 23398362 | 10.1042/bj20121418 | Cyclin-dependent kinase 5/CDK5 activator 1 | 4 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase HCK | 4 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase Lck | 4 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase mTOR | 4 |
| 23398362 | 10.1042/bj20121418 | Protein kinase C beta type | 4 |
| 23398362 | 10.1042/bj20121418 | cGMP-dependent protein kinase 1 | 4 |
| 23398362 | 10.1042/bj20121418 | SRSF protein kinase 3 | 2 |
| 23398362 | 10.1042/bj20121418 | Fibroblast growth factor receptor 3 | 2 |
| 23398362 | 10.1042/bj20121418 | Ephrin type-A receptor 5 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 23398362 | 10.1042/bj20121418 | Casein kinase I isoform gamma-3 | 2 |
| 23398362 | 10.1042/bj20121418 | Cyclin-dependent kinase 2/cyclin A | 2 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase ABL2 | 2 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase Nek7 | 2 |
| 23398362 | 10.1042/bj20121418 | Mitogen-activated protein kinase 10 | 2 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase MARK1 | 2 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase NLK | 2 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase 4 | 2 |
Data from ChEMBL 36 via Core Engine