Compound Detail

CHEMBL5204199

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CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)NCC(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5204199
Phase	Preclinical
Structure Type	MOL
InChI Key	JEYFESDOCVUCNG-LCRLSUSQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3091.6

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C147H208N26O43S2
MW	3091.55

Activity Summary

Kd 1 meas. best 6.79

Ki 1 meas. best 7.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kallikrein-7 CHEMBL2443	Ki	7.51	7.51	31.0	1
Albumin CHEMBL3253	Kd	6.79	6.79	164.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.4	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kallikrein-7	Ki	=	31.0	nM	7.51	Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 resid...	35653695
Albumin	Kd	=	164.0	nM	6.79	Binding affinity to human serum albumin by fluorescence polarization assay	35653695

Literature References

PubMed	DOI	Target Context	# Activities
35653695	10.1021/acs.jmedchem.2c00306	Kallikrein-7	1
35653695	10.1021/acs.jmedchem.2c00306	ADMET	1
35653695	10.1021/acs.jmedchem.2c00306	Albumin	1

Data from ChEMBL 36 via Core Engine