Compound Detail
CHEMBL1257967
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CC1=C2Cc3cc(ccc3O)C(=O)O[C@H](C(C)(C)Br)CC[C@](C)(O)[C@H](Br)CC[C@]2(C)[C@@H](Br)CC1
Basic Information
| ChEMBL ID | CHEMBL1257967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKIHYPQTROYIIT-VHXXJFIISA-N |
3
Targets
5
Activities
2
Assay Types
15
PK Parameters
16
Publications
0
Known Names
Molecular Properties
665.3
MW (Da)
7.60
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.42
EC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.42 | 6.2933 | 377.0 | 3 |
| HL-60 CHEMBL383 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.16 | 5.16 | 6900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 20000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 26000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.52 | mL.min-1.kg-1 | Homo sapiens |
| CL | 16.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 8717.87 | nM | Mus musculus |
| ka | 0.24 | /hr | Mus musculus |
| T1/2 | 6.6 | hr | Homo sapiens |
| T1/2 | 14.0 | hr | Homo sapiens |
| T1/2 | 9.5 | hr | Homo sapiens |
| T1/2 | 20.0 | hr | Homo sapiens |
| T1/2 | 0.75 | hr | Mus musculus |
| Tmax | 1.5 | hr | Mus musculus |
| Vd | 0.95 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 377.0 | nM | 6.42 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... | 24159368 |
| Plasmodium falciparum | IC50 | = | 499.0 | nM | 6.3 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 24159368 |
| Plasmodium falciparum | IC50 | = | 700.0 | nM | 6.16 | Antimalarial activity against Plasmodium falciparum | 20801038 |
| HL-60 | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 30407005 |
| SARS-CoV-2 | EC50 | = | 6900.0 | nM | 5.16 | Antiviral activity against SARS-CoV-2 isolate USA-WA1/2020 infected in Calu-3 ce... | 35290044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24159368 | 10.1021/ml4002858 | Liver microsomes | 12 |
| 24159368 | 10.1021/ml4002858 | ADMET | 11 |
| 24159368 | 10.1021/ml4002858 | Mus musculus | 10 |
| 24159368 | 10.1021/ml4002858 | Plasmodium yoelii | 4 |
| 35290044 | 10.1021/acs.jnatprod.2c00015 | SARS-CoV-2 | 4 |
| 24159368 | 10.1021/ml4002858 | Liver | 3 |
| 24159368 | 10.1021/ml4002858 | Serum | 2 |
| 24159368 | 10.1021/ml4002858 | Plasmodium falciparum | 2 |
| 20801038 | 10.1016/j.bmcl.2010.08.031 | Plasmodium falciparum | 1 |
| 20801038 | 10.1016/j.bmcl.2010.08.031 | Staphylococcus aureus | 1 |
| 20801038 | 10.1016/j.bmcl.2010.08.031 | Enterococcus faecium | 1 |
| 20801038 | 10.1016/j.bmcl.2010.08.031 | Mycobacterium tuberculosis | 1 |
| 20801038 | 10.1016/j.bmcl.2010.08.031 | Candida albicans | 1 |
| 24159368 | 10.1021/ml4002858 | Plasma | 1 |
| 30407005 | 10.1021/acs.jnatprod.8b00487 | HL-60 | 1 |
| 35290044 | 10.1021/acs.jnatprod.2c00015 | Calu-3 | 1 |
Data from ChEMBL 36 via Core Engine