Compound Detail
CHEMBL117536
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Basic Information
| ChEMBL ID | CHEMBL117536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLDRKPBYJLUXKJ-CMDGGOBGSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
285.3
MW (Da)
4.09
ALogP
4
HBA
1
HBD
71.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
| LCLC-103H cell line CHEMBL614066 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
| SISO CHEMBL613527 | IC50 | 5.48 | 5.48 | 3280.0 | 1 |
| 5637 CHEMBL612565 | IC50 | 5.44 | 5.44 | 3650.0 | 1 |
| DAN-G CHEMBL614033 | IC50 | 5.43 | 5.43 | 3730.0 | 1 |
| RT-4 CHEMBL614884 | IC50 | 5.33 | 5.33 | 4670.0 | 1 |
| KYSE-70 cell line CHEMBL614012 | IC50 | 5.29 | 5.29 | 5110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2970.0 | nM | 5.53 | Growth inhibition against human MCF-7 cell lines | 15189040 |
| LCLC-103H cell line | IC50 | = | 2970.0 | nM | 5.53 | Growth inhibition against human LCLC-103H cell lines | 15189040 |
| SISO | IC50 | = | 3280.0 | nM | 5.48 | Growth inhibition against human SISO cell lines | 15189040 |
| 5637 | IC50 | = | 3650.0 | nM | 5.44 | Growth inhibition against human 5637 cell lines | 15189040 |
| DAN-G | IC50 | = | 3730.0 | nM | 5.43 | Growth inhibition against human DAN-G cell lines | 15189040 |
| RT-4 | IC50 | = | 4670.0 | nM | 5.33 | Growth inhibition against human RT-4 cell lines | 15189040 |
| KYSE-70 cell line | IC50 | = | 5110.0 | nM | 5.29 | Growth inhibition against human KYSE-70 cell lines | 15189040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15189040 | 10.1021/jm0311036 | SISO | 2 |
| 15189040 | 10.1021/jm0311036 | 5637 | 2 |
| 15189040 | 10.1021/jm0311036 | KYSE-70 cell line | 2 |
| 15189040 | 10.1021/jm0311036 | RT-4 | 1 |
| 15189040 | 10.1021/jm0311036 | RT-112 | 1 |
| 15189040 | 10.1021/jm0311036 | KYSE-150 cell line | 1 |
| 15189040 | 10.1021/jm0311036 | KYSE-520 cell line | 1 |
| 15189040 | 10.1021/jm0311036 | YAPC | 1 |
| 15189040 | 10.1021/jm0311036 | MCF7 | 1 |
| 15189040 | 10.1021/jm0311036 | DAN-G | 1 |
| 15189040 | 10.1021/jm0311036 | LCLC-103H cell line | 1 |
| 15189040 | 10.1021/jm0311036 | TERT-RPE1 | 1 |
Data from ChEMBL 36 via Core Engine