Compound Detail

CHEMBL438925

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCC(=O)N3)CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL438925
Phase	Preclinical
Structure Type	BOTH
InChI Key	OFNHNCAUVYOTPM-IIIOAANCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3561.2

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C152H243N47O44S4
MW	3561.17

Activity Summary

EC50 7 meas. best 9.89

Ki 1 meas. best 7.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Orexin/Hypocretin receptor type 1 CHEMBL5113	EC50	9.89	9.0233	0.1	3
Orexin receptor type 2 CHEMBL4792	EC50	8.97	8.2733	1.1	3
ADMET CHEMBL612558	EC50	8.68	8.68	2.1	1
Orexin/Hypocretin receptor type 1 CHEMBL5113	Ki	7.89	7.89	12.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Orexin/Hypocretin receptor type 1	EC50	=	0.13	nM	9.89	Agonist activity at OX1 receptor (unknown origin) expressed in RD-HGA16 cells as...	23941044
Orexin/Hypocretin receptor type 1	EC50	=	0.22	nM	9.66	Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells asses...	24707347
Orexin receptor type 2	EC50	=	1.07	nM	8.97	Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells asses...	24707347
ADMET	EC50	=	2.089	nM	8.68	Functional potency was determined by concentration required for activation of OX...	11266181
Orexin receptor type 2	EC50	=	4.2	nM	8.38	Agonist activity at OX2 receptor (unknown origin) expressed in RD-HGA16 cells as...	23941044
Orexin/Hypocretin receptor type 1	Ki	=	12.88	nM	7.89	Binding affinity to Orexin receptor type 1 was determined using laser scanning c...	11266181
Orexin/Hypocretin receptor type 1	EC50	=	30.0	nM	7.52	Agonist activity at OX1R (unknown origin)	35051577
Orexin receptor type 2	EC50	=	34.0	nM	7.47	Agonist activity at OX2R (unknown origin)	35051577

Literature References

PubMed	DOI	Target Context	# Activities
11266181	10.1016/s0960-894x(01)00043-9	ADMET	1
11266181	10.1016/s0960-894x(01)00043-9	Orexin/Hypocretin receptor type 1	1
23941044	10.1021/jm400720h	Orexin receptor type 2	1
23941044	10.1021/jm400720h	Orexin/Hypocretin receptor type 1	1
24707347	10.1021/ml400333a	Unchecked	1
24707347	10.1021/ml400333a	Orexin receptor type 2	1
24707347	10.1021/ml400333a	Orexin/Hypocretin receptor type 1	1
26267383	10.1021/acs.jmedchem.5b00988	Mus musculus	1
35051577	10.1016/j.bmcl.2022.128555	Orexin/Hypocretin receptor type 1	1
35051577	10.1016/j.bmcl.2022.128555	Orexin receptor type 2	1
35051577	10.1016/j.bmcl.2022.128555	Unchecked	1
37209639	10.1016/j.bmc.2023.117325	Orexin receptor type 2	1

Data from ChEMBL 36 via Core Engine