Compound Detail
CHEMBL2022666
BOROPINAL Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL2022666 |
| Name | BOROPINAL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOMATZWZDPFPIR-SNAWJCMRSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
3.25
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.35
EC50 1 meas. best 5.01
Ki 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 6.11 | 6.11 | 786.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | EC50 | 5.01 | 5.01 | 9800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 45.0 | nM | 7.35 | Antiproliferative activity against human BT549 cells after 24 hrs by MTT assay | 29144746 |
| Unchecked | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against mouse mammary carcinoma cell after 24 hrs by ... | 29144746 |
| Melatonin receptor type 1A | Ki | = | 786.0 | nM | 6.11 | Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO c... | 29144746 |
| Transient receptor potential cation channel subfamily A member 1 | EC50 | = | 9800.0 | nM | 5.01 | Activation of human TRPA1 expressed in HEK293 cells assessed as increase in calc... | 26905390 |
| MDA-MB-231 | IC50 | = | 63000.0 | nM | 4.2 | Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTT as... | 29144746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22472691 | 10.1016/j.bmcl.2012.03.057 | Bile acid receptor | 7 |
| 26905390 | 10.1021/acs.jnatprod.5b00396 | Transient receptor potential cation channel subfamily A member 1 | 5 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | Unchecked | 2 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | MDA-MB-231 | 2 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | BT-549 | 2 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | Melatonin receptor type 1A | 1 |
| 29144746 | 10.1021/acs.jnatprod.7b00853 | MCF7 | 1 |
| 26905390 | 10.1021/acs.jnatprod.5b00396 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine