Compound Detail

CHEMBL4744531

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4744531
Phase	Preclinical
Structure Type	MOL
InChI Key	PTMFVPFXWDUXJR-QRURJPQPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1338.7

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C68H103N15O13
MW	1338.66

Activity Summary

EC50 5 meas. best 9.59

Ki 5 meas. best 9.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neurotensin receptor type 1 CHEMBL4123	EC50	9.59	9.59	0.3	1
Neurotensin receptor type 2 CHEMBL2514	Ki	9.54	9.54	0.3	1
Neurotensin receptor type 1 CHEMBL4123	Ki	8.64	8.64	2.3	1
Mu-type opioid receptor CHEMBL233	Ki	8.31	8.31	4.9	1
Mu-type opioid receptor CHEMBL233	EC50	7.19	6.4	64.6	2
Kappa-type opioid receptor CHEMBL237	Ki	6.7	6.7	201.0	1
Delta-type opioid receptor CHEMBL236	Ki	6.67	6.67	213.0	1
Delta-type opioid receptor CHEMBL236	EC50	5.88	5.88	1320.0	1
Kappa-type opioid receptor CHEMBL237	EC50	5.78	5.78	1649.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neurotensin receptor type 1	EC50	=	0.26	nM	9.59	Agonist activity at human NTS1 expressed in HEK293 cells co-expressing Galphaq/R...	32902268
Neurotensin receptor type 2	Ki	=	0.29	nM	9.54	Displacement of [125I]-neurotensin from human recombinant NTS2 stably expressed ...	32902268
Neurotensin receptor type 1	Ki	=	2.3	nM	8.64	Displacement of [125I]-neurotensin from human recombinant NTS1 stably expressed ...	32902268
Mu-type opioid receptor	Ki	=	4.89	nM	8.31	Displacement of [3H]-DAMGO from recombinant human mu opioid receptor expressed i...	32902268
Mu-type opioid receptor	EC50	=	64.6	nM	7.19	Agonist activity at human MOR stably expressed in CHO cell membranes assessed as...	32902268
Kappa-type opioid receptor	Ki	=	201.0	nM	6.7	Displacement of [3H]-U69593 from recombinant human kappa opioid receptor express...	32902268
Delta-type opioid receptor	Ki	=	213.0	nM	6.67	Displacement of [3H]-Diprenorphine from recombinant human delta opioid receptor ...	32902268
Delta-type opioid receptor	EC50	=	1320.0	nM	5.88	Agonist activity at human DOR stably expressed in CHO cell membranes assessed as...	32902268
Kappa-type opioid receptor	EC50	=	1649.0	nM	5.78	Agonist activity at human KOR stably expressed in CHO cell membranes assessed as...	32902268
Mu-type opioid receptor	EC50	=	2459.0	nM	5.61	Agonist activity at human MOR expressed in human U2OS cells assessed as increase...	32902268

Literature References

PubMed	DOI	Target Context	# Activities
32902268	10.1021/acs.jmedchem.0c01376	Mu-type opioid receptor	6
32902268	10.1021/acs.jmedchem.0c01376	Delta-type opioid receptor	3
32902268	10.1021/acs.jmedchem.0c01376	Kappa-type opioid receptor	3
32902268	10.1021/acs.jmedchem.0c01376	Neurotensin receptor type 1	3
32902268	10.1021/acs.jmedchem.0c01376	Neurotensin receptor type 2	1
32902268	10.1021/acs.jmedchem.0c01376	Unchecked	1

Data from ChEMBL 36 via Core Engine