Compound Detail
CHEMBL1689146
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CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)ncnc4c3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL1689146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVDUKEWRDIIDNF-DIPNUNPCSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
998.7
MW (Da)
9.46
ALogP
12
HBA
2
HBD
137.1
PSA (Ų)
0.09
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.43
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| MEF CHEMBL614342 | EC50 | 7.43 | 6.955 | 37.2 | 2 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| NCI-H1963 CHEMBL2366075 | EC50 | 6.15 | 6.15 | 710.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| NCI-H889 CHEMBL2366169 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | IC50 | = | 29.0 | nM | 7.54 | Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen compe... | 21366295 |
| MEF | EC50 | = | 37.2 | nM | 7.43 | Cytotoxicity against mouse mcl-1 deficient MEF cells after 24 hrs by Cell titer ... | 21366295 |
| Apoptosis regulator Bcl-2 | IC50 | = | 84.0 | nM | 7.08 | Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay | 21366295 |
| MEF | EC50 | = | 328.0 | nM | 6.48 | Cytotoxicity against mouse mcl-1 deficient MEF cells after 24 hrs by Cell titer ... | 21366295 |
| NCI-H1963 | EC50 | = | 710.0 | nM | 6.15 | Cytotoxicity against human NCI-H1963 after 48 hrs by MTS assay in presence of 10... | 21366295 |
| NON-PROTEIN TARGET | EC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human NCI-H146 after 48 hrs by MTS assay in presence of 10%... | 21366295 |
| NCI-H889 | EC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human NCI-H889 after 48 hrs by MTS assay in presence of 10%... | 21366295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21366295 | 10.1021/jm101596e | MEF | 4 |
| 21366295 | 10.1021/jm101596e | NCI-H1963 | 1 |
| 21366295 | 10.1021/jm101596e | NCI-H889 | 1 |
| 21366295 | 10.1021/jm101596e | NON-PROTEIN TARGET | 1 |
| 21366295 | 10.1021/jm101596e | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 21366295 | 10.1021/jm101596e | Bcl-2-like protein 1 | 1 |
| 21366295 | 10.1021/jm101596e | Apoptosis regulator Bcl-2 | 1 |
| 21366295 | 10.1021/jm101596e | Bcl-2-like protein 2 | 1 |
Data from ChEMBL 36 via Core Engine