Compound Detail

CHEMBL3774395

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CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3774395
Phase	Preclinical
Structure Type	MOL
InChI Key	URAOTUAUNTXFLY-KZWIZSPCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3882.6

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C175H294N50O49
MW	3882.58

Activity Summary

Ki 4 meas. best 9.7

EC50 2 meas. best 9.36

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Corticotropin-releasing factor receptor 1 CHEMBL1800	Ki	9.7	9.625	0.2	2
Corticotropin-releasing factor receptor 2 CHEMBL2253	Ki	9.59	9.51	0.3	2
Corticotropin-releasing factor receptor 1 CHEMBL2446	EC50	9.36	9.36	0.4	1
Corticotropin-releasing factor receptor 2 CHEMBL3581	EC50	9.11	9.11	0.8	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Corticotropin-releasing factor receptor 1	Ki	=	0.2	nM	9.7	Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6...	26789203
Corticotropin-releasing factor receptor 2	Ki	=	0.26	nM	9.59	Displacement of [125ITyr0-Glu1]-PD-Svg in mouse CRF-R2 beta expressed in COS-M6 ...	26789203
Corticotropin-releasing factor receptor 1	Ki	=	0.28	nM	9.55	Displacement of [125ITyr0-Glu1]-PD-Svg in human CRF-R1 expressed in COS-M6 cells...	26789203
Corticotropin-releasing factor receptor 2	Ki	=	0.37	nM	9.43	Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in C...	26789203
Corticotropin-releasing factor receptor 1	EC50	=	0.44	nM	9.36	Antagonist activity at CRF-R1 in mouse AtT-20 cells assessed as inhibition of hu...	26789203
Corticotropin-releasing factor receptor 2	EC50	=	0.77	nM	9.11	Antagonist activity at CRF-R2 beta in rat A7r5 cells assessed as inhibition of r...	26789203

Literature References

PubMed	DOI	Target Context	# Activities
26789203	10.1021/acs.jmedchem.5b00926	No relevant target	6
26789203	10.1021/acs.jmedchem.5b00926	Corticotropin-releasing factor receptor 2	3
26789203	10.1021/acs.jmedchem.5b00926	Corticotropin-releasing factor receptor 1	3
26789203	10.1021/acs.jmedchem.5b00926	Rattus norvegicus	2

Data from ChEMBL 36 via Core Engine