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Compound Detail

CHEMBL3084665

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CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084665
Phase Preclinical
Structure Type MOL
InChI Key MHNSOBBJZCWUGS-PMOLBWCYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
4.70
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F2NO
MW 343.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.11

Activity Summary

IC50 6 meas. best 5.55
Ki 4 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.94 7.94 11.6 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.93 7.93 11.8 1
Histamine H1 receptor
CHEMBL231
 Ki 7.71 7.71 19.7 1
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 IC50 5.55 5.55 2815.0 1
SARS-CoV
CHEMBL4303836
 IC50 5.53 5.53 2985.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.27 5.14 5406.0 3
Vesicular stomatitis virus
CHEMBL613739
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 11.6 nM 7.94 Selectivity interaction (Membrane binding assay) EUB0002488aCl CHRM1 -
Sodium-dependent dopamine transporter Ki = 11.8 nM 7.93 Affinity Biochemical interaction: (inhibition of [3H]WIN25,248 binding to dopami... -
Histamine H1 receptor Ki = 19.7 nM 7.71 Selectivity interaction (Membrane binding assay) EUB0002488aCl HRH1 -
Middle East respiratory syndrome-related coronavirus IC50 = 2815.0 nM 5.55 Antiviral activity against pseudovirus MERS-CoV spike glycoprotein infected huma... 34394844
SARS-CoV IC50 = 2985.0 nM 5.53 Antiviral activity against pseudovirus SARS-CoV-1 spike glycoprotein infected hu... 34394844
SARS-CoV-2 IC50 = 5406.0 nM 5.27 Antiviral activity against pseudovirus SARS-CoV-2 spike glycoprotein infected hu... 34394844
SARS-CoV-2 IC50 = 7000.0 nM 5.16 Antiviral activity against pseudovirus SARS-CoV-2 spike protein infected in HEK2... 34394844
SARS-CoV-2 IC50 = 10300.0 nM 4.99 Antiviral activity against SARS COV-2 infected in African green monkey Vero E6 c... 34394844
Vesicular stomatitis virus IC50 = 49000.0 nM 4.31 Antiviral activity against VSV-G enveloped pseudovirus assessed as inhibition of... 34394844

Literature References

PubMed DOI Target Context # Activities
34394844 10.1021/acsmedchemlett.1c00263 SARS-CoV-2 5
34394844 10.1021/acsmedchemlett.1c00263 Vesicular stomatitis virus 2
34394844 10.1021/acsmedchemlett.1c00263 HEK293 2
34394844 10.1021/acsmedchemlett.1c00263 Vero C1008 2
19419864 10.1016/j.bmcl.2009.03.164 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
- 10.6019/CHEMBL5715260 Muscarinic acetylcholine receptor M1 1
- 10.6019/CHEMBL5715260 Histamine H1 receptor 1
- 10.6019/CHEMBL5723035 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine