Compound Detail

CHEMBL2096625

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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=S(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2096625
Phase	Preclinical
Structure Type	MOL
InChI Key	USAHOPJHPJHUNS-IFCNUISUSA-N
Parent Compound	CHEMBL70
Active Moiety	CHEMBL70

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.3

MW (Da)

1.20

ALogP

HBA

HBD

52.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.0

EC50 4 meas. best 8.52

Ki 2 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	IC50	9.0	9.0	1.0	1
Cavia porcellus CHEMBL369	IC50	8.8	8.8	1.6	1
Opioid receptor CHEMBL2094129	EC50	8.52	8.52	3.0	2
Opioid receptor CHEMBL2094129	Ki	8.22	7.47	6.0	2
Opioid receptors; mu/kappa/delta CHEMBL2095181	IC50	7.62	7.62	24.0	1
Rattus norvegicus CHEMBL376	IC50	7.13	6.775	74.0	2
Kappa-type opioid receptor CHEMBL237	IC50	6.66	6.66	217.0	1
Delta-type opioid receptor CHEMBL236	IC50	6.62	6.62	242.0	1
Unchecked CHEMBL612545	EC50	5.82	5.82	1500.0	1

Parameter	Value	Units	Species
AUC	90.3	%.hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	1.0	nM	9.0	Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand	11585443
Cavia porcellus	IC50	=	1.6	nM	8.8	Inhibition of contraction of electrically stimulated guinea pig ileum	6252322
Opioid receptor	EC50	=	3.0	nM	8.52	Displacement of [3H]dalamid ([D-Ala2,Met5] enkephalinamide) from opioid receptor...	3023609
Opioid receptor	EC50	=	3.0	nM	8.52	Binding affinity to opioid receptor in rat brain homogenates	218012
Opioid receptor	Ki	=	6.0	nM	8.22	Inhibition of [3H]- naloxone binding to Opioid receptors in rat brain membrane i...	6268789
Opioid receptors; mu/kappa/delta	IC50	=	24.0	nM	7.62	Displacement of [3H]naloxone from opioid receptor (unknown origin) by liquid sci...	513062
Rattus norvegicus	IC50	=	74.0	nM	7.13	Concentration of drug required to inhibit the stereospecific binding of [3H]-nal...	6325691
Opioid receptor	Ki	=	190.0	nM	6.72	Compound was evaluated for the inhibition of [3H]- naloxone binding to Opioid re...	6268789
Kappa-type opioid receptor	IC50	=	217.0	nM	6.66	Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan...	11585443
Delta-type opioid receptor	IC50	=	242.0	nM	6.62	Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radiolig...	11585443
Rattus norvegicus	IC50	=	380.0	nM	6.42	Concentration of drug required to inhibit the stereospecific binding of [3H]nalo...	6325691
Unchecked	EC50	=	1500.0	nM	5.82	Binding affinity to opiate receptor in mouse/rat NG108-15 hybrid cells	218015

PubMed	DOI	Target Context	# Activities
628000	10.1021/jm00201a004	Mus musculus	10
-	10.1016/S0960-894X(01)80759-9	Mus musculus	7
23433669	10.1016/j.bmc.2013.01.044	Rattus norvegicus	6
6128415	10.1021/jm00352a005	Mus musculus	6
6325691	10.1021/jm00371a012	Rattus norvegicus	6
17625813	10.1021/jm061325e	Mus musculus	6
7381841	10.1021/jm00178a014	Mus musculus	5
7265120	10.1021/jm00135a019	Mus musculus	5
25221662	10.1021/ml500241n	Mus musculus	4
6389867	10.1021/jm00378a034	Mus musculus	4
6088771	10.1021/jm00375a024	Mus musculus	4
19351163	10.1021/jm8011245	Rattus norvegicus	3
966252	10.1021/jm00230a015	Mus musculus	3
6268789	10.1021/jm00139a030	Mus musculus	3
722742	10.1021/jm00210a031	Mus musculus	3
2876100	10.1021/jm00160a022	Mus musculus	3
197237	10.1021/jm00218a006	Mus musculus	3
513062	10.1021/jm00196a001	Mus musculus	3
11078198	10.1016/s0960-894x(00)00479-0	Mus musculus	3
817021	10.1021/jm00226a003	Rattus norvegicus	3

Data from ChEMBL 36 via Core Engine