Compound Detail
CHEMBL3393633
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O=C(O)CSc1ccc(C(=O)c2[nH]c(Cl)c(Cl)c2-n2c(C(=O)c3ccc(SCC(=O)O)cc3O)cc(Cl)c2Cl)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL3393633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGQRYDIHKSMFFL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
690.4
MW (Da)
6.65
ALogP
9
HBA
5
HBD
169.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 CHEMBL3430887 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of Mcl1/Bim (unknown origin) by ELISA | 25437618 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of biotin labelled Bid-BH3 binding to GST-tagged MCL1 (unknown origin... | 29407973 |
| MDA-MB-468 | IC50 | = | 29000.0 | nM | 4.54 | Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil... | 29407973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25437618 | 10.1016/j.ejmech.2014.11.035 | MDA-MB-468 | 2 |
| 25437618 | 10.1016/j.ejmech.2014.11.035 | Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 | 1 |
| 25437618 | 10.1016/j.ejmech.2014.11.035 | Bcl-xL/Bcl-2-like protein 11 | 1 |
| 25437618 | 10.1016/j.ejmech.2014.11.035 | Unchecked | 1 |
| 29407973 | 10.1016/j.ejmech.2018.01.076 | MDA-MB-468 | 1 |
| 29407973 | 10.1016/j.ejmech.2018.01.076 | Unchecked | 1 |
| 29407973 | 10.1016/j.ejmech.2018.01.076 | Bcl-2-like protein 1 | 1 |
| 29407973 | 10.1016/j.ejmech.2018.01.076 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine