Compound Detail

CHEMBL5286977

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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O)[C@@H](C)CC)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5286977
Phase	Preclinical
Structure Type	MOL
InChI Key	MZJQCHFSBJBWLY-UVUDRLKISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3533.4

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C174H291N33O43
MW	3533.43

Activity Summary

IC50 1 meas. best 6.85

Kd 1 meas. best 6.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PA-I galactophilic lectin CHEMBL3351196	IC50	6.85	6.85	140.0	1
PA-I galactophilic lectin CHEMBL3351196	Kd	6.85	6.85	140.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PA-I galactophilic lectin	IC50	=	140.0	nM	6.85	Inhibition of Pseudomonas aeruginosa LecB	26804741
PA-I galactophilic lectin	Kd	=	140.0	nM	6.85	Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation co...	26804741

Literature References

PubMed	DOI	Target Context	# Activities
26804741	10.1021/acs.jmedchem.5b01698	PA-I galactophilic lectin	2

Data from ChEMBL 36 via Core Engine