Compound Detail
CHEMBL5286712
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C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1
Basic Information
| ChEMBL ID | CHEMBL5286712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWZGDKKQAYXWKZ-LBPRGKRZSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
669.0
MW (Da)
3.33
ALogP
10
HBA
3
HBD
151.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Kd 2 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | Kd | 6.94 | 6.94 | 116.0 | 1 |
| N-formyl peptide receptor 2 CHEMBL4227 | Kd | 6.94 | 6.94 | 116.0 | 1 |
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 6.12 | 6.12 | 768.0 | 1 |
| KARPAS-422 CHEMBL2366368 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell lymphoma 6 protein | Kd | = | 116.0 | nM | 6.94 | Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation co... | 36793435 |
| N-formyl peptide receptor 2 | Kd | = | 116.0 | nM | 6.94 | Surface Plasmon Resonance (SPR) Assay: SPR studies were performed using a Biacor... | - |
| B-cell lymphoma 6 protein | IC50 | = | 768.0 | nM | 6.12 | Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells inc... | 36793435 |
| KARPAS-422 | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against human KARPAS-422 cell assessed as cell growth... | 36793435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36793435 | 10.1021/acsmedchemlett.2c00502 | ADMET | 3 |
| 36793435 | 10.1021/acsmedchemlett.2c00502 | B-cell lymphoma 6 protein | 2 |
| 36793435 | 10.1021/acsmedchemlett.2c00502 | KARPAS-422 | 1 |
Data from ChEMBL 36 via Core Engine