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Compound Detail

CHEMBL1200383

BENZTROPINE MESYLATE
💊 Approved Drug
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💊 Approved Drug
CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200383
Name BENZTROPINE MESYLATE
Phase Approved
Structure Type MOL
InChI Key CPFJLLXFNPCTDW-BWSPSPBFSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL1201203
Active Moiety CHEMBL1201203

Known Names

Benzatropine mesilate Benztropine mesilate Benztropine mesylate Benztropine methanesulfonate Cogentin NSC-169913
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
17
Publications
6
Known Names
3
Indications
1
Mechanisms

Molecular Properties

307.4
MW (Da)
4.42
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1954
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral Parenteral
USAN Stem -trop-

Extended Properties

Molecular Formula C22H29NO4S
MW 403.54
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.20

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Muscarinic acetylcholine receptor M1 antagonist ANTAGONIST Muscarinic acetylcholine receptor M1 ✓ ✓

Indications

Parkinson Disease Back Pain Peripheral Nervous System Diseases

Activity Summary

IC50 14 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.7 5.3143 1995.3 7
SARS-CoV
CHEMBL4303836
 IC50 5.58 5.58 2608.0 1
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 IC50 5.55 5.55 2783.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.01 4.804 9662.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
SARS-CoV IC50 = 2608.0 nM 5.58 Antiviral activity against pseudovirus SARS-CoV-1 spike glycoprotein infected hu... 34394844
Middle East respiratory syndrome-related coronavirus IC50 = 2783.0 nM 5.55 Antiviral activity against pseudovirus MERS-CoV spike glycoprotein infected huma... 34394844
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
SARS-CoV-2 IC50 = 9662.0 nM 5.01 Antiviral activity against pseudovirus SARS-CoV-2 spike glycoprotein infected hu... 34394844
SARS-CoV-2 IC50 = 13800.0 nM 4.86 IC50 determination at MOI 0.004 using CellTiter- Glo (CTG) assay, performed 3 da... -
SARS-CoV-2 IC50 = 14100.0 nM 4.85 Antiviral activity against SARS COV-2 infected in African green monkey Vero E6 c... 34394844
SARS-CoV-2 IC50 = 17790.0 nM 4.75 IC50 determination at MOI 0.01 using CellTiter- Glo (CTG) assay, performed 3 day... -
SARS-CoV-2 IC50 = 28200.0 nM 4.55 Antiviral activity against pseudovirus SARS-CoV-2 spike protein infected in HEK2... 34394844

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
34394844 10.1021/acsmedchemlett.1c00263 SARS-CoV-2 5
561845 10.1021/jm00220a005 Rattus norvegicus 4
- 10.1101/2020.03.25.008482 ADMET 2
34394844 10.1021/acsmedchemlett.1c00263 Vero C1008 2
34394844 10.1021/acsmedchemlett.1c00263 HEK293 2
34394844 10.1021/acsmedchemlett.1c00263 Vesicular stomatitis virus 2
- 10.1101/2020.03.25.008482 Vero C1008 2
- 10.1101/2020.03.25.008482 SARS-CoV-2 2
9873584 10.1016/s0960-894x(98)00460-0 Candida albicans 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
561845 10.1021/jm00220a005 Unchecked 1
17417631 10.1038/nchembio873 Unchecked 1
34394844 10.1021/acsmedchemlett.1c00263 SARS-CoV 1
34394844 10.1021/acsmedchemlett.1c00263 Middle East respiratory syndrome-related coronavirus 1
34394844 10.1021/acsmedchemlett.1c00263 Huh-7 1
9873584 10.1016/s0960-894x(98)00460-0 Saccharomyces cerevisiae 1

Data from ChEMBL 36 via Core Engine