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Compound Detail

CHEMBL2409624

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

Basic Information

ChEMBL ID CHEMBL2409624
Phase Preclinical
Structure Type MOL
InChI Key JRNPRCPNTKBZLV-LINSIKMZSA-N
Parent Compound CHEMBL3040128
Active Moiety CHEMBL3040128
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
2.60
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27F3N2O4
MW 392.42
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.16

Activity Summary

Ki 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.66 5.66 2176.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2176.0 nM 5.66 Displacement of [3H]Epibatidine from rat alpha4beta2 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; alpha3/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta2 1

Data from ChEMBL 36 via Core Engine