Compound Detail

CHEMBL31421

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CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL31421
Phase	Preclinical
Structure Type	BOTH
InChI Key	MCMMCRYPQBNCPH-WMIMKTLMSA-N

Targets

189

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

645.8

MW (Da)

1.11

ALogP

HBA

HBD

199.9

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C30H39N5O7S2
MW	645.80
Aromatic Rings	2
Heavy Atoms	44
NP-Likeness	1.12

Activity Summary

IC50 89 meas. best 9.85

Ki 50 meas. best 9.3

EC50 48 meas. best 10.0

Kd 2 meas. best 6.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL236	EC50	10.0	8.5214	0.1	37
Delta-type opioid receptor CHEMBL236	IC50	9.85	8.4435	0.1	17
Delta-type opioid receptor CHEMBL236	Ki	9.3	8.6118	0.5	22
Delta-type opioid receptor CHEMBL269	IC50	9.2	8.4307	0.6	14
Delta-type opioid receptor CHEMBL3222	Ki	9.05	9.05	0.9	1
Unchecked CHEMBL612545	IC50	8.89	7.5067	1.3	3
Delta-type opioid receptor CHEMBL269	EC50	8.85	7.64	1.4	2
Delta-type opioid receptor CHEMBL3222	IC50	8.8	8.3318	1.6	17
Mu-type opioid receptor CHEMBL233	IC50	8.8	7.505	1.6	2
Delta-type opioid receptor CHEMBL3222	EC50	8.69	8.074	2.0	5
Kappa-type opioid receptor CHEMBL3952	IC50	8.68	8.68	2.1	1
Unchecked CHEMBL612545	Ki	8.66	7.545	2.2	2
Delta-type opioid receptor CHEMBL269	Ki	8.64	8.1922	2.3	9
Mus musculus CHEMBL375	IC50	8.6	8.4	2.5	4
Opioid receptors; mu & delta CHEMBL2095149	IC50	8.6	8.6	2.5	1
Opioid receptor CHEMBL2095192	IC50	8.55	8.55	2.8	1
Mus musculus CHEMBL375	EC50	8.55	8.22	2.8	2
Mu-type opioid receptor CHEMBL2858	Ki	8.53	8.53	3.0	1
Mu-type opioid receptor CHEMBL3041	Ki	7.09	6.715	82.0	2
Opioid receptors; mu/kappa/delta CHEMBL2095181	IC50	6.85	6.85	140.0	1
Mu-type opioid receptor CHEMBL270	IC50	6.42	6.1111	385.0	9
Mu-type opioid receptor CHEMBL270	Ki	6.36	5.9833	438.1	9
Mu-type opioid receptor CHEMBL233	Ki	6.3	6.3	504.0	2
Mu-type opioid receptor CHEMBL4354	Kd	6.24	6.24	577.0	2
Mu-type opioid receptor CHEMBL4354	Ki	6.09	6.09	810.0	2
Mu-type opioid receptor CHEMBL4354	IC50	5.75	5.2233	1760.0	15
Mu-type opioid receptor CHEMBL2858	IC50	5.57	5.57	2700.0	1
Mu-type opioid receptor CHEMBL4354	EC50	5.14	5.14	7300.0	2
Cavia porcellus CHEMBL369	IC50	5.0	4.91	10000.0	3

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	0.021	nM	Mus musculus
Ke	-	-	-
Ke	-	-	Cavia porcellus
Ke	20.4	nM	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	EC50	=	0.1	nM	10.0	Agonist activity at DOR (unknown origin) expressed in CHO cell membranes assesse...	34152138
Delta-type opioid receptor	EC50	=	0.12	nM	9.92	Agonist activity at human DOR expressed in CHO cell membranes after 60 mins by [...	27096047
Delta-type opioid receptor	EC50	=	0.14	nM	9.85	Agonist activity at human DOR expressed in HEK293 cell membrane assessed as inhi...	21978284
Delta-type opioid receptor	IC50	=	0.14	nM	9.85	Agonist activity at delta opioid expressed in HEK293 cells assessed as inhibitio...	20599386
Delta-type opioid receptor	IC50	=	0.3	nM	9.52	Agonist activity at human DOR expressed in HEK293 cells assessed as inhibition o...	27776274
Delta-type opioid receptor	Ki	=	0.5	nM	9.3	Displacement of [3H]DPDPE from human delta opioid receptor	20617791
Delta-type opioid receptor	EC50	=	0.557	nM	9.25	Agonist activity at Myc-tagged delta-type opioid receptor (unknown origin) expre...	23477419
Delta-type opioid receptor	IC50	=	0.63	nM	9.2	Binding affinity against rat Opioid receptor delta 1 expressed in CHO cells dete...	9873480
Delta-type opioid receptor	EC50	=	0.8	nM	9.1	Agonist activity at delta opioid receptor (unknown origin) expressed in CHO cell...	25559207
Delta-type opioid receptor	Ki	=	0.9	nM	9.05	Displacement of [3H]DPDPE from mouse whole brain DOR	25248680
Delta-type opioid receptor	IC50	=	0.9	nM	9.05	Agonist activity at human delta opioid receptor expressed in HEK293 cells assess...	25087049
Delta-type opioid receptor	IC50	=	1.12	nM	8.95	Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor ...	17451272
Delta-type opioid receptor	IC50	=	1.12	nM	8.95	Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor ...	16989522
Delta-type opioid receptor	IC50	=	1.2	nM	8.92	Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in H...	20426456
Delta-type opioid receptor	IC50	=	1.2	nM	8.92	Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor ...	17388627
Delta-type opioid receptor	IC50	=	1.2	nM	8.92	Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor ...	18039010
Delta-type opioid receptor	Ki	=	1.24	nM	8.91	Displacement of [3H]Cl-DPDPE from human DOP receptor expressed in CHO cells afte...	21866885
Unchecked	IC50	=	1.3	nM	8.89	Displacement of [3H]DADLE from human recombinant delta-type 2 opioid receptor ex...	26988801
Delta-type opioid receptor	EC50	=	1.3	nM	8.89	Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor de...	12672258
Delta-type opioid receptor	IC50	=	1.3	nM	8.89	Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed...	27876250

Literature References

PubMed	DOI	Target Context	# Activities
12699389	10.1021/jm021012t	ATP-dependent translocase ABCB1	13
1320122	10.1021/jm00091a006	Delta-type opioid receptor	6
20560643	10.1021/jm900473p	Delta-type opioid receptor	5
16686530	10.1021/jm050921q	Delta-type opioid receptor	4
8201592	10.1021/jm00037a007	Mu-type opioid receptor	4
8021915	10.1021/jm00038a004	Delta-type opioid receptor	3
16509592	10.1021/jm050851n	Delta-type opioid receptor	3
8394935	10.1021/jm00069a017	Delta-type opioid receptor	3
2828622	10.1021/jm00397a019	Opioid receptors; mu & delta	3
17516639	10.1021/jm061369n	Delta-type opioid receptor	3
12672258	10.1021/jm021073r	Mu-type opioid receptor	3
18821747	10.1021/jm800389v	Delta-type opioid receptor	3
20599386	10.1016/j.bmc.2010.06.005	Mu-type opioid receptor	3
22325949	10.1016/j.bmcl.2012.01.063	Delta-type opioid receptor	3
1311764	10.1021/jm00082a008	Mus musculus	3
12672258	10.1021/jm021073r	Delta-type opioid receptor	3
18266313	10.1021/jm070332f	Delta-type opioid receptor	3
21128594	10.1021/jm100982d	Delta-type opioid receptor	3
12672258	10.1021/jm021073r	Kappa-type opioid receptor	3
20599386	10.1016/j.bmc.2010.06.005	Delta-type opioid receptor	3

Data from ChEMBL 36 via Core Engine