Compound Detail
CHEMBL2177300
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL2177300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAWSUKOIROHXAP-NPMXOYFQSA-N |
21
Targets
53
Activities
3
Assay Types
24
PK Parameters
20
Publications
0
Known Names
Molecular Properties
434.9
MW (Da)
6.00
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 36 meas. best 9.6
Kd 12 meas. best 8.36
EC50 5 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 3 CHEMBL1795186 | IC50 | 9.6 | 8.12 | 0.3 | 5 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 9.4 | 7.9825 | 0.4 | 8 |
| Bromodomain-containing protein 2 CHEMBL1293289 | IC50 | 8.5 | 7.072 | 3.2 | 5 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 8.36 | 8.042 | 4.4 | 5 |
| Bromodomain-containing protein 3 CHEMBL1795186 | Kd | 7.7 | 7.7 | 20.0 | 1 |
| Bromodomain-containing protein 2 CHEMBL1293289 | Kd | 7.6 | 7.6 | 25.0 | 1 |
| Bromodomain testis-specific protein CHEMBL1795185 | IC50 | 7.3 | 5.4333 | 50.1 | 3 |
| PBMC CHEMBL613107 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| MV4-11 CHEMBL613835 | EC50 | 6.98 | 6.98 | 104.7 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.7 | 6.605 | 200.0 | 2 |
| HL-60 CHEMBL383 | EC50 | 6.69 | 6.69 | 204.2 | 1 |
| Whole blood CHEMBL2367389 | IC50 | 6.4 | 6.4 | 398.1 | 1 |
| Protein polybromo-1 CHEMBL1795184 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
| LOUCY CHEMBL2366252 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.82 | 5.7625 | 1520.0 | 4 |
| CREB-binding protein CHEMBL5747 | Kd | 5.2 | 5.2 | 6300.0 | 1 |
| Transcription intermediary factor 1-alpha CHEMBL3108638 | IC50 | 5.0 | 4.9 | 10000.0 | 2 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| E3 ubiquitin-protein ligase TRIM33 CHEMBL2176772 | IC50 | 4.8 | 4.8 | 15848.9 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.68 | 4.59 | 21000.0 | 2 |
| Transcription initiation factor TFIID subunit 1 CHEMBL3217390 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
| Bromodomain and WD repeat-containing protein 1 CHEMBL3351192 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
| Transcription initiation factor TFIID subunit 1-like CHEMBL3108641 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
| CREB-binding protein CHEMBL5747 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6028.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 539.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5900.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 10968.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 3.1 | mL.min-1.kg-1 | Mus musculus |
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 3.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 45.0 | % | Mus musculus |
| F | 28.0 | % | Rattus norvegicus |
| F | 80.0 | % | Canis lupus familiaris |
| F | 103.0 | % | Macaca fascicularis |
| F | 80.0 | % | Canis lupus familiaris |
| F | 100.0 | % | Macaca mulatta |
| Fu | 0.013 | - | Mus musculus |
| Fu | 0.009 | - | Rattus norvegicus |
| Fu | 0.065 | - | Canis lupus familiaris |
| Fu | 0.017 | - | Homo sapiens |
| T1/2 | 3.6 | hr | Mus musculus |
| T1/2 | 8.0 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
| T1/2 | 2.7 | hr | Macaca fascicularis |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
| T1/2 | 2.7 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25249180 | 10.1021/jm5010539 | Mus musculus | 8 |
| 25249180 | 10.1021/jm5010539 | Bromodomain-containing protein 4 | 7 |
| 25249180 | 10.1021/jm5010539 | Bromodomain-containing protein 3 | 6 |
| 38048437 | 10.1021/acs.jmedchem.3c01321 | Unchecked | 6 |
| 25249180 | 10.1021/jm5010539 | Bromodomain-containing protein 2 | 5 |
| 25249180 | 10.1021/jm5010539 | Rattus norvegicus | 5 |
| 25249180 | 10.1021/jm5010539 | Cynomolgus monkey | 5 |
| 25249180 | 10.1021/jm5010539 | Canis familiaris | 5 |
| 25249180 | 10.1021/jm5010539 | ADMET | 4 |
| 28595007 | 10.1021/acs.jmedchem.6b01912 | von Hippel-Lindau disease tumor suppressor/Elongin-B/Elongin-C/Bromodomain-containing protein 4 | 4 |
| 30542529 | 10.1039/C8MD00198G | ADMET | 4 |
| 33691794 | 10.1186/s13148-021-01037-1 | A549 | 4 |
| 25249180 | 10.1021/jm5010539 | Molecular identity unknown | 4 |
| 25249180 | 10.1021/jm5010539 | Bromodomain testis-specific protein | 3 |
| 25249180 | 10.1021/jm5010539 | Cytochrome P450 3A4 | 3 |
| 29656650 | 10.1021/acs.jmedchem.7b01666 | Bromodomain-containing protein 4 | 3 |
| 29170024 | 10.1016/j.bmc.2017.10.042 | Unchecked | 3 |
| 25249180 | 10.1021/jm5010539 | CREB-binding protein | 2 |
| 29170024 | 10.1016/j.bmc.2017.10.042 | Bromodomain-containing protein 2 | 2 |
| 25249180 | 10.1021/jm5010539 | Protein polybromo-1 | 2 |
Data from ChEMBL 36 via Core Engine