Compound Detail
CHEMBL5400171
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Basic Information
| ChEMBL ID | CHEMBL5400171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STNMKKHHROUSDI-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
4.72
ALogP
4
HBA
1
HBD
41.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.16
Kd 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CRMM-2 CHEMBL5465459 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.0 | 5.34 | 1000.0 | 3 |
| CRMM-1 CHEMBL5441368 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Double-strand break repair protein MRE11 CHEMBL3308929 | Kd | 5.37 | 5.37 | 4300.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.59 | 4.59 | 25600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CRMM-2 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro... | 36868105 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human CM2005.1 cells cells assessed as cell g... | 36868105 |
| CRMM-1 | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro... | 36868105 |
| Unchecked | IC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against human CM-AS16 cells cells assessed as cell gr... | 36868105 |
| Double-strand break repair protein MRE11 | Kd | = | 4300.0 | nM | 5.37 | Binding affinity to his-tagged recombinant human MRE11 assessed as dissociation ... | 36868105 |
| L02 | IC50 | = | 25600.0 | nM | 4.59 | Antiproliferative activity against human HL7702 cells cells assessed as cell gro... | 36868105 |
| Unchecked | IC50 | = | 32900.0 | nM | 4.48 | Antiproliferative activity against human PIG1 cells cells assessed as cell growt... | 36868105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36868105 | 10.1016/j.ejmech.2023.115238 | CRMM-1 | 13 |
| 36868105 | 10.1016/j.ejmech.2023.115238 | CRMM-2 | 9 |
| 36868105 | 10.1016/j.ejmech.2023.115238 | Unchecked | 4 |
| 36868105 | 10.1016/j.ejmech.2023.115238 | Double-strand break repair protein MRE11 | 2 |
| 36868105 | 10.1016/j.ejmech.2023.115238 | L02 | 1 |
Data from ChEMBL 36 via Core Engine