Compound Detail
CHEMBL5204959
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CN(C)C(=O)c1cc2cnc(Nc3nccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c3Cl)nc2n1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5204959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCVULWLGEGJWIH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
607.2
MW (Da)
5.30
ALogP
11
HBA
2
HBD
131.0
PSA (Ų)
0.29
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.5 | 7.5 | 31.3 | 1 |
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 6.35 | 6.35 | 442.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 31.3 | nM | 7.5 | Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 m... | 35447031 |
| CDK4/Cyclin D3 | IC50 | = | 442.5 | nM | 6.35 | Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3... | 35447031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35447031 | 10.1021/acs.jmedchem.2c00063 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 35447031 | 10.1021/acs.jmedchem.2c00063 | CDK4/Cyclin D3 | 1 |
Data from ChEMBL 36 via Core Engine