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Compound Detail

CHEMBL2409620

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O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCNCC2)cc1OC[C@@H]1CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409620
Phase Preclinical
Structure Type MOL
InChI Key YSRJWSBCPLUSBO-JSWFFFCJSA-N
Parent Compound CHEMBL3039837
Active Moiety CHEMBL3039837
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
1.22
ALogP
5
HBA
2
HBD
49.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29F3N4O3
MW 430.47
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.20

Activity Summary

Ki 5 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.77 8.725 1.7 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.19 8.19 6.5 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.18 7.18 65.3 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.21 5.21 6237.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.7 nM 8.77 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2.1 nM 8.68 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 6.5 nM 8.19 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 65.3 nM 7.18 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 6237.0 nM 5.21 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673

Literature References

PubMed DOI Target Context # Activities
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta2 2
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta4 1

Data from ChEMBL 36 via Core Engine