Compound Detail

CHEMBL4764326

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CCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4764326
Phase	Preclinical
Structure Type	MOL
InChI Key	HBATXWPQVSWUJT-QYZUYSDHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

4868.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C220H385N57O63S
MW	4868.90

Activity Summary

EC50 2 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Relaxin receptor 1 CHEMBL1293316	EC50	9.0	8.03	1.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
F	47.0	%	Rattus norvegicus
T1/2	5.7	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Relaxin receptor 1	EC50	=	1.0	nM	9.0	Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed...	33555858
Relaxin receptor 1	EC50	=	87.0	nM	7.06	Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed...	33555858

Literature References

PubMed	DOI	Target Context	# Activities
33555858	10.1021/acs.jmedchem.0c01533	Relaxin receptor 1	5
33555858	10.1021/acs.jmedchem.0c01533	ADMET	4
33555858	10.1021/acs.jmedchem.0c01533	No relevant target	1

Data from ChEMBL 36 via Core Engine