Compound Detail
CHEMBL4451357
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Cc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
Basic Information
| ChEMBL ID | CHEMBL4451357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCVYHIHRLZXFNV-BHIFYINESA-N |
2
Targets
4
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
4.18
ALogP
7
HBA
1
HBD
86.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
Kd 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MM1.S CHEMBL4296471 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.31 | 8.295 | 4.9 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 7.82 | 7.82 | 15.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7383.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 7386.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 16716.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2321.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3820.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 331.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 80595.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1215.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2008.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 747.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 726.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 16790.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2335.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4309.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 399.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 82440.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1268.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2085.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 798.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 856.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 52.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 7.0 | mL.min-1.g-1 | Mus musculus |
| CL | 28.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 77.0 | mL.min-1.g-1 | Canis lupus familiaris |
| Cmax | 3503.78 | nM | Mus musculus |
| Cmax | 7419.24 | nM | Mus musculus |
| Cmax | 695.96 | nM | Mus musculus |
| Cmax | 2309.4 | nM | Rattus norvegicus |
| Cmax | 161.71 | nM | Rattus norvegicus |
| Cmax | 25419.97 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MM1.S | IC50 | = | 2.3 | nM | 8.64 | Antiproliferative activity against human MM1S cells after 72 hrs by CCK8 or SRB ... | 31490070 |
| Bromodomain-containing protein 4 | IC50 | = | 4.9 | nM | 8.31 | Fluorescence Polarization Assay: Expression and purification of the BRD4(I) reco... | - |
| Bromodomain-containing protein 4 | IC50 | = | 5.3 | nM | 8.28 | Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain ... | 31490070 |
| Bromodomain-containing protein 4 | Kd | = | 15.2 | nM | 7.82 | Binding affinity to His6-tagged human BRD4 bromodomain 1 expressed in Escherichi... | 31490070 |
Literature References
Data from ChEMBL 36 via Core Engine