Compound Detail

CHEMBL4065973

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4065973
Phase	Preclinical
Structure Type	MOL
InChI Key	KLQZDNWCYDAAMM-MOBVNWGTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2201.5

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C97H159BrN34O20
MW	2201.46

Activity Summary

EC50 3 meas. best 8.56

Ki 2 meas. best 9.35

IC50 1 meas. best 9.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL2398	Ki	9.35	9.35	0.4	2
Apelin receptor CHEMBL2398	IC50	9.22	9.22	0.6	1
Apelin receptor CHEMBL1628481	EC50	8.56	8.3933	2.8	3

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	1.2	hr	Homo sapiens
T1/2	0.9	hr	Homo sapiens
T1/2	30.0	hr	Homo sapiens
T1/2	1.2	hr	Homo sapiens
T1/2	0.9	hr	Mus musculus
T1/2	48.0	hr	Homo sapiens
T1/2	8.29	hr	Homo sapiens
T1/2	0.99	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	Ki	=	0.45	nM	9.35	Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ recep...	28685579
Apelin receptor	Ki	=	0.4467	nM	9.35	Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expr...	34458742
Apelin receptor	IC50	=	0.6026	nM	9.22	Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin rec...	33001648
Apelin receptor	EC50	=	2.754	nM	8.56	Activation of recombinant human APJ receptor expressed in rat Chem-5 cells asses...	34458742
Apelin receptor	EC50	=	4.9	nM	8.31	Activation of recombinant human APJ expressed in rat Chem5 cells co-expressing G...	30690406
Apelin receptor	EC50	=	4.898	nM	8.31	Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed a...	33001648

Literature References

PubMed	DOI	Target Context	# Activities
30690406	10.1016/j.ejmech.2019.01.040	Plasma kallikrein	6
28685579	10.1021/acs.jmedchem.7b00723	Neprilysin	4
28685579	10.1021/acs.jmedchem.7b00723	Heart	4
33001648	10.1021/acs.jmedchem.0c01395	ADMET	4
34458742	10.1039/D1MD00120E	ADMET	3
33001648	10.1021/acs.jmedchem.0c01395	Apelin receptor	3
34458742	10.1039/D1MD00120E	Mus musculus	2
34458742	10.1039/D1MD00120E	Apelin receptor	2
33001648	10.1021/acs.jmedchem.0c01395	Heart	2
30690406	10.1016/j.ejmech.2019.01.040	Mus musculus	2
30690406	10.1016/j.ejmech.2019.01.040	Apelin receptor	2
28685579	10.1021/acs.jmedchem.7b00723	Mus musculus	2
33001648	10.1021/acs.jmedchem.0c01395	Mus musculus	1
33001648	10.1021/acs.jmedchem.0c01395	No relevant target	1
30690406	10.1016/j.ejmech.2019.01.040	Neprilysin	1
34458742	10.1039/D1MD00120E	Neprilysin	1
28685579	10.1021/acs.jmedchem.7b00723	Apelin receptor	1

Data from ChEMBL 36 via Core Engine