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Compound Detail

CHEMBL3084896

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CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084896
Phase Preclinical
Structure Type MOL
InChI Key IEGSLXIOIORDKJ-TWYXQDJOSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.3
MW (Da)
5.86
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22Cl2FNO
MW 394.32
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.49

Activity Summary

Ki 5 meas. best 7.72
IC50 2 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.72 7.72 18.9 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.62 7.62 24.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 7.48 7.48 33.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 6.43 6.43 369.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 18.9 nM 7.72 Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... 10479283
Sodium-dependent dopamine transporter Ki = 18.9 nM 7.72 Affinity for rat dopamine transporter using [3H]WIN-35428 displacement. 7562926
Sodium-dependent dopamine transporter Ki = 19.05 nM 7.72 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Sodium-dependent dopamine transporter IC50 = 24.0 nM 7.62 Inhibition of [3H]dopamine uptake in rat caudate putamen tissue. 10479283
Sodium-dependent dopamine transporter IC50 = 24.0 nM 7.62 Inhibition of [3H]dopamine uptake in rat caudate putamen. 7562926
Muscarinic acetylcholine receptor M1 Ki = 33.0 nM 7.48 Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement. 7562926
Muscarinic acetylcholine receptor M2 Ki = 369.0 nM 6.43 Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement. 7562926

Literature References

PubMed DOI Target Context # Activities
10479283 10.1021/jm980701v Sodium-dependent dopamine transporter 2
7562926 10.1021/jm00020a006 Sodium-dependent dopamine transporter 2
7562926 10.1021/jm00020a006 Norepinephrine transporter 1
7562926 10.1021/jm00020a006 Sodium-dependent serotonin transporter 1
7562926 10.1021/jm00020a006 Muscarinic acetylcholine receptor M1 1
7562926 10.1021/jm00020a006 Muscarinic acetylcholine receptor M2 1
11063611 10.1021/jm990472s Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine