Compound Detail
CHEMBL5570279
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CN(C)C/C=C\C(=O)Nc1ccc(C(=O)N[C@H]2CC[C@H](Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5570279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCNDHFXVQIDEQS-OFHQLXJFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
656.2
MW (Da)
6.76
ALogP
7
HBA
4
HBD
111.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.71 | 6.71 | 196.0 | 1 |
| AD293 CHEMBL4630775 | IC50 | 5.49 | 5.49 | 3234.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 196.0 | nM | 6.71 | Inhibition of CDK9/cyclin T1 (unknown origin) | 38564299 |
| AD293 | IC50 | = | 3234.0 | nM | 5.49 | Antiproliferative activity against human A-293 cells assessed as reduction in ce... | 38564299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38564299 | 10.1021/acs.jmedchem.4c00312 | CDK9/cyclin T1 | 1 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | A498 | 1 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | AD293 | 1 |
Data from ChEMBL 36 via Core Engine