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Compound Detail

CHEMBL2409631

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COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409631
Phase Preclinical
Structure Type MOL
InChI Key LBACWBZHUHAXMN-UHMIWGKRSA-N
Parent Compound CHEMBL3040070
Active Moiety CHEMBL3040070
8
Targets
11
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
2.21
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.83
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 C18H25F3N2O4
MW 390.40
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.01

Activity Summary

Ki 7 meas. best 10.4
EC50 2 meas. best 8.21
IC50 2 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.4 10.4 0.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.3 10.0 0.1 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.1 9.1 0.8 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 8.26 8.26 5.5 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 8.21 8.21 6.2 1
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3
CHEMBL2109233
 IC50 8.08 8.08 8.3 1
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3
CHEMBL2109233
 EC50 7.63 7.63 23.5 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.52 7.52 30.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.29 7.29 50.8 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.68 5.68 2074.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.04 nM 10.4 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.05 nM 10.3 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.2 nM 9.7 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.8 nM 9.1 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 5.5 nM 8.26 Antagonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells as... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 6.2 nM 8.21 Agonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells asses... 23734673
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 IC50 = 8.3 nM 8.08 Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SH... 23734673
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 EC50 = 23.5 nM 7.63 Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 30.0 nM 7.52 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 50.8 nM 7.29 Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2074.0 nM 5.68 Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillati... 23734673

Literature References

PubMed DOI Target Context # Activities
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta2 8
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 4
23734673 10.1021/jm400510u Mus musculus 3
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta4 3
23734673 10.1021/jm400510u Acetylcholine receptor; alpha1/beta1/delta/gamma 2
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta2 1

Data from ChEMBL 36 via Core Engine