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Compound Detail

CHEMBL3084870

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CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(Cl)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084870
Phase Preclinical
Structure Type MOL
InChI Key FMPUWHUXNOPVQS-LUQWZTMUSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

341.9
MW (Da)
5.07
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.77
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 C21H24ClNO
MW 341.88
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.20

Activity Summary

Ki 8 meas. best 9.01
IC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 9.01 9.01 1.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.67 7.665 21.6 4
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.64 6.64 228.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.59 6.59 258.0 1
Norepinephrine transporter
CHEMBL304
 Ki 6.35 6.35 451.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 0.98 nM 9.01 Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 ... 9083473
Muscarinic acetylcholine receptor M1 Ki = 0.98 nM 9.01 Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain... 11170654
Sodium-dependent dopamine transporter Ki = 21.6 nM 7.67 Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat C... 9083473
Sodium-dependent dopamine transporter Ki = 21.6 nM 7.67 Binding affinity for dopamine transporter was determined in vitro in rat brain u... 11170654
Sodium-dependent dopamine transporter Ki = 22.0 nM 7.66 Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... 10479283
Sodium-dependent dopamine transporter Ki = 21.88 nM 7.66 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Sodium-dependent dopamine transporter IC50 = 228.0 nM 6.64 Inhibition of [3H]dopamine uptake in rat caudate putamen tissue. 10479283
Sodium-dependent dopamine transporter IC50 = 228.0 nM 6.64 [3H]-Dopamine uptake inhibition in rat caudate putamen 9083473
Sodium-dependent serotonin transporter Ki = 258.0 nM 6.59 Binding affinity for serotonin transporter was determined in vitro in rat brain ... 11170654
Norepinephrine transporter Ki = 451.0 nM 6.35 Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxati... 11170654

Literature References

PubMed DOI Target Context # Activities
9083473 10.1021/jm950782k Sodium-dependent dopamine transporter 3
10479283 10.1021/jm980701v Sodium-dependent dopamine transporter 2
9083473 10.1021/jm950782k Sodium-dependent serotonin transporter 1
9083473 10.1021/jm950782k Norepinephrine transporter 1
9083473 10.1021/jm950782k Muscarinic acetylcholine receptor M1 1
11170654 10.1021/jm000417f Sodium-dependent dopamine transporter 1
11170654 10.1021/jm000417f Sodium-dependent serotonin transporter 1
11170654 10.1021/jm000417f Norepinephrine transporter 1
11170654 10.1021/jm000417f Muscarinic acetylcholine receptor M1 1
11063611 10.1021/jm990472s Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine