Compound Detail

CHEMBL324392

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CCCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL324392
Phase	Preclinical
Structure Type	MOL
InChI Key	XPPRDCVATUTJON-LVYUKURTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

287.4

MW (Da)

4.11

ALogP

HBA

HBD

23.5

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H29NO
MW	287.45
Aromatic Rings	1
Heavy Atoms	21
NP-Likeness	1.33

Activity Summary

Ki 12 meas. best 9.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	9.54	8.6467	0.3	3
Kappa-type opioid receptor CHEMBL237	Ki	6.13	6.13	738.0	1
Mu-type opioid receptor CHEMBL233	Ki	6.11	6.11	776.0	1
Glutamate NMDA receptor CHEMBL1907608	Ki	5.77	5.77	1703.0	1
Mu-type opioid receptor CHEMBL270	Ki	5.76	5.76	1742.0	1
Kappa-type opioid receptor CHEMBL3952	Ki	5.7	5.7	1988.0	1
D(2) dopamine receptor CHEMBL339	Ki	5.6	5.6	2533.0	1
Delta-type opioid receptor CHEMBL236	Ki	5.16	5.16	7000.0	1
Glutamate receptor ionotropic, NMDA 2C CHEMBL401	Ki	5.04	5.04	9036.0	1
Muscarinic acetylcholine receptor CHEMBL1907609	Ki	4.25	4.25	56850.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	0.29	nM	9.54	Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-P...	1319493
Sigma non-opioid intracellular receptor 1	Ki	=	3.8	nM	8.42	Inhibition against sigma receptor using displacement of 3 nM [3H]pentazocine in ...	7932569
Sigma non-opioid intracellular receptor 1	Ki	=	10.5	nM	7.98	Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-pen...	1319493
Kappa-type opioid receptor	Ki	=	738.0	nM	6.13	Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-6...	7932569
Mu-type opioid receptor	Ki	=	776.0	nM	6.11	Inhibition against mu receptor from displacement studies using 0.5 nM [3H]-DAMGO...	7932569
Glutamate NMDA receptor	Ki	=	1703.0	nM	5.77	Inhibition using [3H]TCP in homogenate of rat brain	7932569
Mu-type opioid receptor	Ki	=	1742.0	nM	5.76	Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebe...	7932569
Kappa-type opioid receptor	Ki	=	1988.0	nM	5.7	Binding affinity against opioid receptor kappa from guinea pig brain, using [3H]...	1319493
D(2) dopamine receptor	Ki	=	2533.0	nM	5.6	Binding affinity against dopamine receptor D2 from rat brain, using [3H](-)-sulp...	1319493
Delta-type opioid receptor	Ki	=	7000.0	nM	5.16	Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPD...	7932569
Glutamate receptor ionotropic, NMDA 2C	Ki	=	9036.0	nM	5.04	Binding affinity against PCP receptor from guinea pig brain, using [3H]TCP as ra...	1319493
Muscarinic acetylcholine receptor	Ki	=	56850.0	nM	4.25	Binding affinity against muscarinic cholinergic receptor from rat brain, using [...	1319493

Literature References

PubMed	DOI	Target Context	# Activities
7932569	10.1021/jm00046a026	Mus musculus	4
7932569	10.1021/jm00046a026	Mu-type opioid receptor	3
7932569	10.1021/jm00046a026	Unchecked	3
1319493	10.1021/jm00090a012	Sigma non-opioid intracellular receptor 1	2
7932569	10.1021/jm00046a026	Glutamate NMDA receptor	2
1319493	10.1021/jm00090a012	Kappa-type opioid receptor	1
1319493	10.1021/jm00090a012	Glutamate receptor ionotropic, NMDA 2C	1
1319493	10.1021/jm00090a012	D(2) dopamine receptor	1
1319493	10.1021/jm00090a012	Muscarinic acetylcholine receptor	1
7932569	10.1021/jm00046a026	Delta-type opioid receptor	1
7932569	10.1021/jm00046a026	Kappa-type opioid receptor	1
7932569	10.1021/jm00046a026	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine