Compound Detail

CHEMBL1947061

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O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cccc(O)c1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1947061
Phase	Preclinical
Structure Type	MOL
InChI Key	HNKCQIBPNBWSJP-QHGOKARQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.4

MW (Da)

3.28

ALogP

HBA

HBD

70.0

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Soluble acetylcholine receptor CHEMBL1944497	Ki	6.2	6.2	631.0	1
Acetylcholine-binding protein CHEMBL6084	Ki	6.1	6.1	794.3	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	4.6	4.6	25118.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Soluble acetylcholine receptor	Ki	=	630.96	nM	6.2	Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding p...	22243960
Acetylcholine-binding protein	Ki	=	794.33	nM	6.1	Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding pro...	22243960
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	25118.86	nM	4.6	Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by sci...	22243960

PubMed	DOI	Target Context	# Activities
22243960	10.1016/j.bmcl.2011.12.008	Acetylcholine-binding protein	1
22243960	10.1016/j.bmcl.2011.12.008	Soluble acetylcholine receptor	1
22243960	10.1016/j.bmcl.2011.12.008	Neuronal acetylcholine receptor subunit alpha-7	1
22243960	10.1016/j.bmcl.2011.12.008	Neuronal acetylcholine receptor; alpha4/beta2	1

Data from ChEMBL 36 via Core Engine