Compound Detail

CHEMBL143592

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CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL143592
Phase	Preclinical
Structure Type	MOL
InChI Key	PNVIEMCZBRMSPB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

414.6

MW (Da)

5.60

ALogP

HBA

HBD

26.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H34N2O
MW	414.59
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-1.00

Activity Summary

IC50 10 meas. best 8.39

EC50 6 meas. best 7.07

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	IC50	8.39	7.9825	4.1	4
Delta-type opioid receptor CHEMBL236	IC50	8.26	8.02	5.5	2
Delta-type opioid receptor CHEMBL3222	EC50	7.07	6.73	85.0	3
Mu-type opioid receptor CHEMBL4354	EC50	5.52	5.0167	3000.0	3
Mu-type opioid receptor CHEMBL270	IC50	5.11	4.9025	7700.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	4.1	nM	8.39	Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPD...	9822547
Delta-type opioid receptor	IC50	=	5.51	nM	8.26	Binding affinity was measured against cloned human Opioid receptor delta 1 (wild...	9822547
Delta-type opioid receptor	IC50	=	8.4	nM	8.08	Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPD...	9822547
Delta-type opioid receptor	IC50	=	8.4	nM	8.08	In vitro inhibition of [3H]deltorphin binding to Opioid receptor delta 1 using r...	10639279
Delta-type opioid receptor	IC50	=	16.8	nM	7.78	Binding affinity was measured against mutated human Opioid receptor delta 1 (W24...	9822547
Delta-type opioid receptor	IC50	=	42.0	nM	7.38	Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPD...	9822547
Delta-type opioid receptor	EC50	=	85.0	nM	7.07	Tested for electrically induced smooth muscle contractions from mouse vas defere...	9822547
Delta-type opioid receptor	EC50	=	210.0	nM	6.68	Tested for electrically induced smooth muscle contractions from mouse vas defere...	9822547
Delta-type opioid receptor	EC50	=	360.0	nM	6.44	Tested for electrically induced smooth muscle contractions from mouse vas defere...	9822547
Mu-type opioid receptor	EC50	=	3000.0	nM	5.52	Tested for electrically induced smooth muscle contractions from guinea pig ileum...	9822547
Mu-type opioid receptor	EC50	=	7600.0	nM	5.12	Tested for electrically induced smooth muscle contractions from guinea pig ileum...	9822547
Mu-type opioid receptor	IC50	=	7700.0	nM	5.11	Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as r...	9822547
Mu-type opioid receptor	IC50	=	11000.0	nM	4.96	Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as r...	9822547
Mu-type opioid receptor	IC50	=	17000.0	nM	4.77	Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as r...	9822547
Mu-type opioid receptor	IC50	=	17000.0	nM	4.77	In vitro inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opio...	10639279
Mu-type opioid receptor	EC50	=	39000.0	nM	4.41	Tested for electrically induced smooth muscle contractions from guinea pig ileum...	9822547

Literature References

PubMed	DOI	Target Context	# Activities
9822547	10.1021/jm980374r	Delta-type opioid receptor	8
9822547	10.1021/jm980374r	Mu-type opioid receptor	6
9822547	10.1021/jm980374r	Opioid receptors; mu & delta	3
10639279	10.1021/jm990337f	Mu-type opioid receptor	1
10639279	10.1021/jm990337f	Delta-type opioid receptor	1
10639279	10.1021/jm990337f	Opioid receptors; mu & delta	1

Data from ChEMBL 36 via Core Engine