Compound Detail

CHEMBL4207341

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C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4207341
Phase	Preclinical
Structure Type	MOL
InChI Key	GTXYIOXMYVVGEC-VHSSKADRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.4

MW (Da)

3.22

ALogP

HBA

HBD

47.3

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL4295551	Ki	9.4	9.4	0.4	1
G_PROTEIN_RECEP_F1_2 domain-containing protein CHEMBL4295544	Ki	8.24	8.24	5.8	1
Mu-type opioid receptor CHEMBL5799	Ki	7.64	7.64	23.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	Ki	=	0.4	nM	9.4	Displacement of [3H]U69,593 from KOR in monkey brain cortex membranes	29477074
G_PROTEIN_RECEP_F1_2 domain-containing protein	Ki	=	5.8	nM	8.24	Displacement of [3H]naltrindole from DOR in monkey brain cortex membranes	29477074
Mu-type opioid receptor	Ki	=	23.0	nM	7.64	Displacement of [3H]DAMGO from MOR in monkey brain cortex membranes	29477074

PubMed	DOI	Target Context	# Activities
29477074	10.1016/j.ejmech.2018.02.046	Mus musculus	3
29477074	10.1016/j.ejmech.2018.02.046	Kappa-type opioid receptor	1
29477074	10.1016/j.ejmech.2018.02.046	Mu-type opioid receptor	1
29477074	10.1016/j.ejmech.2018.02.046	G_PROTEIN_RECEP_F1_2 domain-containing protein	1

Data from ChEMBL 36 via Core Engine