Compound Detail

CHEMBL22650

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C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL22650
Phase	Preclinical
Structure Type	MOL
InChI Key	DZIVFTSZIVQCKX-SQJMNOBHSA-N

Known Names

RTI-5989-54

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

405.6

MW (Da)

5.20

ALogP

HBA

HBD

26.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H35N3O
MW	405.59
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	-0.96

Activity Summary

Ki 13 meas. best 8.25

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	8.25	7.815	5.6	4
Delta-type opioid receptor CHEMBL3222	Ki	6.86	6.86	139.0	1
Mu-type opioid receptor CHEMBL270	Ki	5.92	5.6933	1212.0	3
Kappa-type opioid receptor CHEMBL3614	Ki	5.84	5.5833	1448.0	3
Kappa-type opioid receptor CHEMBL3952	Ki	5.84	5.84	1448.0	1
Kappa-type opioid receptor CHEMBL237	Ki	5.43	5.43	3722.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	5.58	nM	8.25	Affinity of [H]DADLE to the delta opioid receptor from rat brain	11300879
Delta-type opioid receptor	Ki	=	5.85	nM	8.23	Compound was evaluated for binding affinity towards Opioid receptor delta 1 by d...	10866400
Delta-type opioid receptor	Ki	=	11.9	nM	7.92	Affinity of [H]DADLE to the delta opioid receptor from rat brain	11300879
Delta-type opioid receptor	Ki	=	139.0	nM	6.86	Affinity of [H]DADLE to the delta opioid receptor from rat brain	11300879
Delta-type opioid receptor	Ki	=	139.0	nM	6.86	Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand	10612597
Mu-type opioid receptor	Ki	=	1212.0	nM	5.92	Affinity of [3H]DAMGO to the mu opioid receptor from rat brain	11300879
Kappa-type opioid receptor	Ki	=	1448.0	nM	5.84	Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain	11300879
Kappa-type opioid receptor	Ki	=	1448.0	nM	5.84	Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by d...	10866400
Mu-type opioid receptor	Ki	=	2623.0	nM	5.58	Affinity of [3H]DAMGO to the mu opioid receptor from rat brain	11300879
Mu-type opioid receptor	Ki	=	2623.0	nM	5.58	Compound was evaluated for binding affinity towards Opioid receptor mu 1 by disp...	10866400
Kappa-type opioid receptor	Ki	=	3284.0	nM	5.48	Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain	11300879
Kappa-type opioid receptor	Ki	=	3722.0	nM	5.43	Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain	11300879
Kappa-type opioid receptor	Ki	=	3722.0	nM	5.43	Binding affinity towards opioid kappa receptor using [3H]U-69593 as radioligand	10612597

Literature References

PubMed	DOI	Target Context	# Activities
11300879	10.1021/jm000427g	Mu-type opioid receptor	12
11300879	10.1021/jm000427g	Kappa-type opioid receptor	7
11300879	10.1021/jm000427g	Delta-type opioid receptor	5
11300879	10.1021/jm000427g	Opioid receptors; mu & delta	3
11300879	10.1021/jm000427g	Unchecked	3
10612597	10.1016/s0960-894x(99)00613-7	Mu-type opioid receptor	2
10866400	10.1016/s0960-894x(00)00209-2	Mu-type opioid receptor	1
10866400	10.1016/s0960-894x(00)00209-2	Delta-type opioid receptor	1
10866400	10.1016/s0960-894x(00)00209-2	Kappa-type opioid receptor	1
10866400	10.1016/s0960-894x(00)00209-2	Opioid receptors; mu & delta	1
10866400	10.1016/s0960-894x(00)00209-2	Opioid receptors; delta & kappa	1
10612597	10.1016/s0960-894x(99)00613-7	Delta-type opioid receptor	1
10612597	10.1016/s0960-894x(99)00613-7	Kappa-type opioid receptor	1
10612597	10.1016/s0960-894x(99)00613-7	Opioid receptors; mu & delta	1
17367120	10.1021/jm0612463	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine