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Compound Detail

CHEMBL588046

QUININE HYDROCHLORIDE
Phase I
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Phase I
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL588046
Name QUININE HYDROCHLORIDE
Phase Phase I
Structure Type MOL
InChI Key LBSFSRMTJJPTCW-DSXUQNDKSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL170
Active Moiety CHEMBL170

Known Names

Anhydrous quinine hydrochloride Chininum muriaticum FEMA NO. 2976 FEMA NO. 2976, DIHYDRATE- Quinine hcl Quinine hydrochloride Quinine hydrochloride anhydrous Quinine hydrochloride dihydrate Quinine hydrochloride hydrate Quinine monohydrochloride Quinine muriate Quinini hydrochloridum
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
12
Known Names

Molecular Properties

324.4
MW (Da)
3.17
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C20H25ClN2O2
MW 360.89
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.83

Activity Summary

IC50 7 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.23 7.7714 5.9 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5.9 nM 8.23 Growth inhibition after 72 hrs of Plasmodium falciparum 3D7 by HRPII ELISA 17220424
Plasmodium falciparum IC50 = 6.6 nM 8.18 Growth inhibition after 72 hrs of Plasmodium falciparum D6 by SYBR green I assay 17220424
Plasmodium falciparum IC50 = 6.7 nM 8.17 Growth inhibition after 72 hrs of Plasmodium falciparum D6 by HRPII ELISA 17220424
Plasmodium falciparum IC50 = 6.9 nM 8.16 Growth inhibition after 72 hrs of Plasmodium falciparum 3D7 by SYBR green assay 17220424
Plasmodium falciparum IC50 = 15.1 nM 7.82 Growth inhibition after 72 hrs of Plasmodium falciparum W2 by HRPII ELISA 17220424
Plasmodium falciparum IC50 = 22.2 nM 7.65 Growth inhibition after 72 hrs of Plasmodium falciparum W2 by SYBR green I assay 17220424
Plasmodium falciparum IC50 = 652.0 nM 6.19 Antiplasmodial activity against Plasmodium falciparum harboring K1 allele group ... 18411319

Literature References

PubMed DOI Target Context # Activities
17220424 10.1128/aac.01313-06 Plasmodium falciparum 12
20485427 10.1038/nature09107 Plasmodium falciparum 8
117107 10.1021/jm00196a019 Plasmodium falciparum 5
20485427 10.1038/nature09107 HepG2 2
20485427 10.1038/nature09107 Unchecked 2
117107 10.1021/jm00196a019 Plasmodium vivax 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
18411319 10.1128/aac.00282-08 Plasmodium falciparum 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
26923694 10.1016/j.bmcl.2016.02.060 No relevant target 1

Data from ChEMBL 36 via Core Engine