Compound Detail
CHEMBL3609314
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CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL3609314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTKIKJDBYKBEOE-AREMUKBSSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
575.8
MW (Da)
4.87
ALogP
8
HBA
2
HBD
102.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
Ki 2 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | Ki | 9.08 | 9.08 | 0.8 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Transcription initiation factor TFIID subunit 1 CHEMBL3217390 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | Ki | = | 0.84 | nM | 9.08 | Binding affinity to PLK1 (unknown origin) expressed in HEK293 cells after 1 hr b... | 26191363 |
| Bromodomain-containing protein 4 | Ki | = | 27.0 | nM | 7.57 | Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 aft... | 26191363 |
| Bromodomain-containing protein 4 | IC50 | = | 33.0 | nM | 7.48 | Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by... | 31620231 |
| Transcription initiation factor TFIID subunit 1 | IC50 | = | 100.0 | nM | 7.0 | Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 r... | 31620231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191363 | 10.1021/acsmedchemlett.5b00084 | Bromodomain-containing protein 4 | 1 |
| 26191363 | 10.1021/acsmedchemlett.5b00084 | Serine/threonine-protein kinase PLK1 | 1 |
| 26191363 | 10.1021/acsmedchemlett.5b00084 | MV4-11 | 1 |
| 31620231 | 10.1021/acsmedchemlett.9b00243 | Bromodomain-containing protein 4 | 1 |
| 31620231 | 10.1021/acsmedchemlett.9b00243 | Transcription initiation factor TFIID subunit 1 | 1 |
Data from ChEMBL 36 via Core Engine