Compound Detail
CHEMBL2063880
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CN1CCN(CCCNC(=O)c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)cn2CC[C@H](O)CO)CC1
Basic Information
| ChEMBL ID | CHEMBL2063880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXJMWRCEEVNUJU-VWLOTQADSA-N |
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
525.1
MW (Da)
3.59
ALogP
6
HBA
3
HBD
81.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 4.11
IC50 4 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 4.11 | 4.11 | 78000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 78000.0 | nM | 4.11 | Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia... | 22448988 |
| Unchecked | Ki | = | 78000.0 | nM | 4.11 | Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... | 22747598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22448988 | 10.1021/jm300178u | Apoptosis regulator Bcl-2 | 2 |
| 22448988 | 10.1021/jm300178u | Bcl-2-like protein 1 | 2 |
| 22747598 | 10.1021/jm300608w | Bcl-2-like protein 1 | 2 |
| 22747598 | 10.1021/jm300608w | Unchecked | 2 |
| 22448988 | 10.1021/jm300178u | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 22448988 | 10.1021/jm300178u | NON-PROTEIN TARGET | 1 |
| 22448988 | 10.1021/jm300178u | NCI-H1417 | 1 |
| 22747598 | 10.1021/jm300608w | NCI-H1963 | 1 |
| 22747598 | 10.1021/jm300608w | NCI-H1417 | 1 |
| 22747598 | 10.1021/jm300608w | NON-PROTEIN TARGET | 1 |
| 22747598 | 10.1021/jm300608w | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 25797160 | 10.1016/j.bmc.2015.02.060 | Bcl-2-like protein 1 | 1 |
Data from ChEMBL 36 via Core Engine