Compound Detail

CHEMBL1801043

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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1801043
Phase	Preclinical
Structure Type	BOTH
InChI Key	IUXJOZOFQRGCGE-YKZDDKAVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3453.0

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C138H223N47O45S6
MW	3452.99

Activity Summary

IC50 1 meas. best 10.52

Ki 1 meas. best 6.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	10.52	10.52	0.0	1
Unchecked CHEMBL612545	Ki	6.89	6.89	129.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.03	nM	10.52	Inhibition of trypsin	20718473
Unchecked	Ki	=	129.0	nM	6.89	Inhibition of human FXIIa using Ac-QRFR-pNA as substrate measured at 10 sec inte...	36383928

Literature References

PubMed	DOI	Target Context	# Activities
20718473	10.1021/np1000413	Unchecked	1
30673219	10.1021/acs.jnatprod.8b00716	Unchecked	1
36383928	10.1021/acs.jmedchem.2c01080	ADMET	1
36383928	10.1021/acs.jmedchem.2c01080	Unchecked	1

Data from ChEMBL 36 via Core Engine