Compound Detail
CHEMBL5272692
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CC(C)N(CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL5272692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJXYQEIZYBJVSF-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
6.45
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.22 | 7.22 | 59.6 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 6.04 | 6.04 | 914.6 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.68 | 5.68 | 2080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 59.6 | nM | 7.22 | Inhibition of CDK9/cyclin T1 (unknown origin) using as PDKtide substrate incubat... | 36332552 |
| HCT-116 | IC50 | = | 370.0 | nM | 6.43 | Antiproliferative activity against human HCT-116 cells assessed as cell growth i... | 36332552 |
| PANC-1 | IC50 | = | 560.0 | nM | 6.25 | Antiproliferative activity against human PANC-1 cells assessed as cell growth in... | 36332552 |
| A-431 | IC50 | = | 590.0 | nM | 6.23 | Antiproliferative activity against human A-431 cells assessed as cell growth inh... | 36332552 |
| NCI-H1975 | IC50 | = | 860.0 | nM | 6.07 | Antiproliferative activity against human NCI-H1975 cells assessed as cell growth... | 36332552 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 914.6 | nM | 6.04 | Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of A... | 36332552 |
| L02 | IC50 | = | 2080.0 | nM | 5.68 | Antiproliferative activity against human L02 cells assessed as cell growth inhib... | 36332552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36332552 | 10.1016/j.ejmech.2022.114875 | NCI-H1975 | 1 |
| 36332552 | 10.1016/j.ejmech.2022.114875 | A-431 | 1 |
| 36332552 | 10.1016/j.ejmech.2022.114875 | PANC-1 | 1 |
| 36332552 | 10.1016/j.ejmech.2022.114875 | HCT-116 | 1 |
| 36332552 | 10.1016/j.ejmech.2022.114875 | L02 | 1 |
| 36332552 | 10.1016/j.ejmech.2022.114875 | CDK9/cyclin T1 | 1 |
| 36332552 | 10.1016/j.ejmech.2022.114875 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 36332552 | 10.1016/j.ejmech.2022.114875 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine