Compound Detail

CHEMBL1947062

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O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1947062
Phase	Preclinical
Structure Type	MOL
InChI Key	NVMXPYIQUOIQFV-DXEPCULOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.4

MW (Da)

2.98

ALogP

HBA

HBD

90.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholine-binding protein CHEMBL6084	Ki	6.4	6.4	398.1	1
Soluble acetylcholine receptor CHEMBL1944497	Ki	5.1	5.1	7943.3	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	4.8	4.8	15848.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholine-binding protein	Ki	=	398.11	nM	6.4	Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding pro...	22243960
Soluble acetylcholine receptor	Ki	=	7943.28	nM	5.1	Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding p...	22243960
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	15848.93	nM	4.8	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