Compound Detail

CHEMBL485576

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL485576
Phase	Preclinical
Structure Type	MOL
InChI Key	VUOZTGVYOFFWCN-IRXDYDNUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

340.4

MW (Da)

1.30

ALogP

HBA

HBD

103.9

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H20N2O4
MW	340.38
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	0.01

Activity Summary

IC50 8 meas. best 6.49

Ki 5 meas. best 6.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	6.72	6.67	191.7	2
Delta-type opioid receptor CHEMBL3222	Ki	6.72	6.72	191.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.49	6.265	327.0	4
Platelet CHEMBL4296519	IC50	6.49	6.2675	327.0	4
Mu-type opioid receptor CHEMBL270	Ki	4.55	4.55	28411.0	1
Mu-type opioid receptor CHEMBL4354	Ki	4.55	4.55	28411.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	263.0	nM	Mus musculus
Ke	-	-	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	191.7	nM	6.72	Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE	9301674
Delta-type opioid receptor	Ki	=	191.0	nM	6.72	The compound was evaluated for the binding affinity towards delta-opioid recepto...	-
Delta-type opioid receptor	Ki	=	242.0	nM	6.62	Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane	19827750
Platelet	IC50	=	326.96	nM	6.49	Inhibition of adenosine diphosphate-induced platelet aggregation in pig blood	18835178
NON-PROTEIN TARGET	IC50	=	327.0	nM	6.49	Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi...	19729231
Platelet	IC50	=	525.93	nM	6.28	Inhibition of arachidonic acid-induced platelet aggregation in pig blood	18835178
NON-PROTEIN TARGET	IC50	=	535.0	nM	6.27	Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi...	19729231
Platelet	IC50	=	668.38	nM	6.17	Inhibition of platelet-activating factor-induced platelet aggregation in pig blo...	18835178
NON-PROTEIN TARGET	IC50	=	668.0	nM	6.17	Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi...	19729231
Platelet	IC50	=	737.59	nM	6.13	Inhibition of thrombin-induced platelet aggregation in pig blood	18835178
NON-PROTEIN TARGET	IC50	=	736.0	nM	6.13	Antiplatelet aggregatory activity in pig platelet poor plasma assessed as inhibi...	19729231
Mu-type opioid receptor	Ki	=	28411.0	nM	4.55	Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO	9301674
Mu-type opioid receptor	Ki	=	28411.0	nM	4.55	The compound was evaluated for the binding affinity towards mu-opioid receptor b...	-

Literature References

PubMed	DOI	Target Context	# Activities
18835178	10.1016/j.bmc.2008.09.019	Platelet	4
19729231	10.1016/j.ejmech.2009.08.002	NON-PROTEIN TARGET	4
19827750	10.1021/jm9004913	Mu-type opioid receptor	3
19827750	10.1021/jm9004913	Delta-type opioid receptor	2
9301674	10.1021/jm9607663	Delta-type opioid receptor	1
9301674	10.1021/jm9607663	Mu-type opioid receptor	1
9301674	10.1021/jm9607663	Opioid receptors; mu & delta	1
-	10.1016/S0960-894X(97)10145-7	Delta-type opioid receptor	1
-	10.1016/S0960-894X(97)10145-7	Mu-type opioid receptor	1
-	10.1016/S0960-894X(97)10145-7	Opioid receptors; mu & delta	1
18835178	10.1016/j.bmc.2008.09.019	Rattus norvegicus	1
19827750	10.1021/jm9004913	Kappa-type opioid receptor	1
19729231	10.1016/j.ejmech.2009.08.002	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine