Compound Detail

CHEMBL3184840

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CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3184840
Phase	Preclinical
Structure Type	BOTH
InChI Key	GGMAXEWLXWJGSF-PEWBXTNBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1533.8

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C69H108N22O16S
MW	1533.83

Activity Summary

EC50 30 meas. best 10.91

Ki 6 meas. best 9.77

Kd 2 meas. best 9.3

IC50 1 meas. best 8.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL1628481	EC50	10.91	8.8354	0.0	24
Apelin receptor CHEMBL2398	EC50	10.22	9.5825	0.1	4
Unchecked CHEMBL612545	EC50	10.22	10.035	0.1	2
Apelin receptor CHEMBL1628481	Ki	9.77	9.214	0.2	5
Apelin receptor CHEMBL2398	Ki	9.52	9.52	0.3	1
Apelin receptor CHEMBL1628481	Kd	9.3	9.3	0.5	1
Apelin receptor CHEMBL1628481	IC50	8.92	8.92	1.2	1
Apelin receptor CHEMBL4879524	Kd	8.35	8.35	4.5	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	3.333	ng.hr.mL-1	Rattus norvegicus
Fu	-	-	Rattus norvegicus
T1/2	0.2333	hr	Rattus norvegicus
T1/2	0.4	hr	Rattus norvegicus
T1/2	0.03833	hr	Rattus norvegicus
T1/2	0.08333	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	EC50	=	0.0122	nM	10.91	Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forsk...	25241924
Apelin receptor	EC50	=	0.047	nM	10.33	Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition...	31724863
Apelin receptor	EC50	=	0.05	nM	10.3	Agonist activity at human APJ receptor expressed in human HEK293 cells assessed ...	33689340
Apelin receptor	EC50	=	0.05	nM	10.3	Agonist activity at human APJ receptor expressed in HEK293T cells assessed as co...	34795866
Apelin receptor	EC50	=	0.05	nM	10.3	Agonist activity at human APJ receptor expressed in HEK293 cells assessed as com...	35817293
Apelin receptor	EC50	=	0.06	nM	10.22	Agonist activity at rat APJ receptor expressed in human HEK293 cells assessed as...	33689340
Unchecked	EC50	=	0.06	nM	10.22	Agonist activity at dog APJ receptor expressed in human HEK293 cells assessed as...	33689340
Apelin receptor	EC50	=	0.062	nM	10.21	Agonist activity at rat APJ-R expressed in HEK293 cells assessed as inhibition o...	31724863
Apelin receptor	EC50	=	0.07	nM	10.15	Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as comp...	34795866
Unchecked	EC50	=	0.14	nM	9.85	Agonist activity at monkey APJ receptor expressed in human HEK293 cells assessed...	33689340
Apelin receptor	Ki	=	0.17	nM	9.77	Displacement of [3H]Apelin-13 from human APJ receptor stably expressed in human ...	33689340
Apelin receptor	EC50	=	0.3	nM	9.52	Agonist activity at human APJ receptor stably expressed in CHO cells assessed as...	31948845
Apelin receptor	Ki	=	0.3	nM	9.52	Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ recep...	28685579
Apelin receptor	EC50	=	0.3	nM	9.52	Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibi...	33705126
Apelin receptor	EC50	=	0.42	nM	9.38	Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expr...	24755525
Apelin receptor	Kd	=	0.5	nM	9.3	Binding affinity towards human APJ receptor expressed in HEK293 cell membranes a...	35817293
Apelin receptor	Ki	=	0.7	nM	9.15	Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ rec...	33350824
Apelin receptor	Ki	=	0.7	nM	9.15	Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ r...	29461833
Apelin receptor	EC50	=	0.84	nM	9.08	Agonist activity at human APJ receptor expressed in HEK293 cells assessed as ind...	25668242
Apelin receptor	Ki	=	1.0	nM	9.0	Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human...	25668242

Literature References

PubMed	DOI	Target Context	# Activities
25668242	10.1021/jm501916k	Apelin receptor	7
32858124	10.1016/j.bmcl.2020.127499	ADMET	6
33350824	10.1021/acs.jmedchem.0c01547	Apelin receptor	4
32858124	10.1016/j.bmcl.2020.127499	Apelin receptor	4
25668242	10.1021/jm501916k	Rattus norvegicus	4
29461833	10.1021/acs.jmedchem.7b01353	Apelin receptor	4
31948845	10.1016/j.bmc.2019.115237	Apelin receptor	4
33689340	10.1021/acs.jmedchem.0c01878	Apelin receptor	4
31724863	10.1021/acs.jmedchem.9b01513	Apelin receptor	4
28685579	10.1021/acs.jmedchem.7b00723	Neprilysin	3
34795866	10.1021/acsmedchemlett.1c00385	Apelin receptor	3
33689340	10.1021/acs.jmedchem.0c01878	Unchecked	2
31724863	10.1021/acs.jmedchem.9b01513	ADMET	2
33705126	10.1021/acs.jmedchem.0c01448	Apelin receptor	2
29461833	10.1021/acs.jmedchem.7b01353	Heart	2
35817293	10.1016/j.bmcl.2022.128882	Apelin receptor	2
32858124	10.1016/j.bmcl.2020.127499	Rattus norvegicus	2
28685579	10.1021/acs.jmedchem.7b00723	Apelin receptor	1
29461833	10.1021/acs.jmedchem.7b01353	Plasma	1
25241924	10.1016/j.bmcl.2014.08.045	Apelin receptor	1

Data from ChEMBL 36 via Core Engine