Compound Detail

CHEMBL5432868

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C[C@H]1NC(=O)c2cc(C(=N)N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5432868
Phase	Preclinical
Structure Type	MOL
InChI Key	GVLRCXVPKHTHFV-IMAQRSJWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

962.1

MW (Da)

-0.70

ALogP

HBA

HBD

373.9

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C46H55N15O7S
MW	962.11
Aromatic Rings	5
Heavy Atoms	69
NP-Likeness	0.32

Activity Summary

EC50 3 meas. best 9.56

Ki 3 meas. best 9.79

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 4 CHEMBL259	Ki	9.79	9.79	0.2	1
Melanocortin receptor 4 CHEMBL259	EC50	9.56	9.56	0.3	1
Melanocyte-stimulating hormone receptor CHEMBL3795	Ki	8.45	8.45	3.5	1
Melanocyte-stimulating hormone receptor CHEMBL3795	EC50	8.32	8.32	4.8	1
Melanocortin receptor 3 CHEMBL4644	EC50	7.04	7.04	91.2	1
Melanocortin receptor 3 CHEMBL4644	Ki	6.83	6.83	147.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 4	Ki	=	0.1622	nM	9.79	Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells...	36808973
Melanocortin receptor 4	EC50	=	0.2754	nM	9.56	Agonist activity at human MC4R stably expressed in human Flp-In-293 cells assess...	36808973
Melanocyte-stimulating hormone receptor	Ki	=	3.548	nM	8.45	Displacement of sCy5-MT-I from human MC1R stably expressed in human HEK293 cells...	36808973
Melanocyte-stimulating hormone receptor	EC50	=	4.786	nM	8.32	Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assess...	36808973
Melanocortin receptor 3	EC50	=	91.2	nM	7.04	Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assess...	36808973
Melanocortin receptor 3	Ki	=	147.91	nM	6.83	Displacement of sCy5-MT-I from human MC3R stably expressed in human HEK293 cells...	36808973

Literature References

PubMed	DOI	Target Context	# Activities
36808973	10.1021/acs.jmedchem.2c01587	Melanocyte-stimulating hormone receptor	2
36808973	10.1021/acs.jmedchem.2c01587	Melanocortin receptor 3	2
36808973	10.1021/acs.jmedchem.2c01587	Melanocortin receptor 4	2
36808973	10.1021/acs.jmedchem.2c01587	Melanocortin receptor 5	2

Data from ChEMBL 36 via Core Engine