Compound Detail

CHEMBL5568545

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CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5568545
Phase	Preclinical
Structure Type	MOL
InChI Key	MMLADKNFJYWPPD-JNNGBPQHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3996.5

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C169H268N56O53S2
MW	3996.48

Activity Summary

IC50 4 meas. best 9.18

EC50 2 meas. best 9.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amylin receptor AMY3; CALCR/RAMP3 CHEMBL2111190	EC50	9.66	9.66	0.2	1
Amylin receptor AMY3; CALCR/RAMP3 CHEMBL2111190	IC50	9.18	9.18	0.7	1
Amylin receptor AMY3; CALCR/RAMP3 CHEMBL2109235	IC50	8.75	8.75	1.8	1
Calcitonin receptor CHEMBL1832	EC50	8.6	8.6	2.5	1
Calcitonin receptor CHEMBL1832	IC50	7.71	7.71	19.3	1
Calcitonin receptor CHEMBL2204	IC50	7.02	7.02	96.4	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amylin receptor AMY3; CALCR/RAMP3	EC50	=	0.217	nM	9.66	Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster k...	38960379
Amylin receptor AMY3; CALCR/RAMP3	IC50	=	0.662	nM	9.18	Displacement of 125I-rat amylin from human AMY3R complex of CTR/RAMP3 expressed ...	38960379
Amylin receptor AMY3; CALCR/RAMP3	IC50	=	1.768	nM	8.75	Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in...	38960379
Calcitonin receptor	EC50	=	2.522	nM	8.6	Agonist activity at human CTR expressed in Baby hamster kidney cells incubated f...	38960379
Calcitonin receptor	IC50	=	19.28	nM	7.71	Displacement of 125I-Calcitonin from human CTR expressed in Baby hamster kidney ...	38960379
Calcitonin receptor	IC50	=	96.44	nM	7.02	Displacement of 125I-Calcitonin from rat CTR expressed in Baby hamster kidney ce...	38960379

Literature References

PubMed	DOI	Target Context	# Activities
38960379	10.1021/acs.jmedchem.4c00022	No relevant target	8
38960379	10.1021/acs.jmedchem.4c00022	Unchecked	5
38960379	10.1021/acs.jmedchem.4c00022	Amylin receptor AMY3; CALCR/RAMP3	3
38960379	10.1021/acs.jmedchem.4c00022	Calcitonin receptor	3
38960379	10.1021/acs.jmedchem.4c00022	Rattus norvegicus	2

Data from ChEMBL 36 via Core Engine