Compound Detail
CHEMBL2159741
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Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C1CC1
Basic Information
| ChEMBL ID | CHEMBL2159741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJWUDKVSFNEIAK-KXQOOQHDSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
934.6
MW (Da)
10.38
ALogP
11
HBA
3
HBD
153.3
PSA (Ų)
0.04
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.11
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.75 | 7.75 | 17.6 | 1 |
| NCI-H1963 CHEMBL2366075 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| NCI-H1417 CHEMBL2366149 | IC50 | 6.81 | 6.81 | 154.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 4.3 | nM | 8.37 | Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... | 22747598 |
| Bcl-2-like protein 1 | IC50 | = | 7.7 | nM | 8.11 | Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli ... | 22747598 |
| Unchecked | IC50 | = | 17.6 | nM | 7.75 | Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... | 22747598 |
| NCI-H1963 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human NCI-H1963 cells after 4 days by WST8 as... | 22747598 |
| NON-PROTEIN TARGET | IC50 | = | 69.0 | nM | 7.16 | Antiproliferative activity against human NCI-H146 cells after 4 days by WST8 ass... | 22747598 |
| NCI-H1417 | IC50 | = | 154.0 | nM | 6.81 | Antiproliferative activity against human NCI-H1417 cells after 4 days by WST8 as... | 22747598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22747598 | 10.1021/jm300608w | Bcl-2-like protein 1 | 2 |
| 22747598 | 10.1021/jm300608w | Unchecked | 2 |
| 22747598 | 10.1021/jm300608w | NON-PROTEIN TARGET | 1 |
| 22747598 | 10.1021/jm300608w | NCI-H1417 | 1 |
| 22747598 | 10.1021/jm300608w | NCI-H1963 | 1 |
| 22747598 | 10.1021/jm300608w | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine