[(2R,3R,4R,5R,6S)-2-[(3Z,5S)-3-[[(1S,2S,4aR,5R,8aS)-5-[(2R,4R,5R,6R)-4-[(1S)-1-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]ethyl]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-1-yl]-hydroxymethylidene]-2,4-dioxo-5-propan-2-ylpyrrolidin-1-yl]-5-carbamoyloxy-3-methoxy-6-methyloxan-4-yl] acetate

InChIKey	`NTNKQRBKOGURQE-BWWOCIMWSA-N`
Compound Name	[(2R,3R,4R,5R,6S)-2-[(3Z,5S)-3-[[(1S,2S,4aR,5R,8aS)-5-[(2R,4R,5R,6R)-4-[(1S)-1-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]ethyl]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-8-methylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-1-yl]-hydroxymethylidene]-2,4-dioxo-5-propan-2-ylpyrrolidin-1-yl]-5-carbamoyloxy-3-methoxy-6-methyloxan-4-yl] acetate
Canonical SMILES	`C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12`
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	4
Pfam Stratification	Cross-Family
Avg pChEMBL	7.18
Source	ChEMBL

2D Structure

Activity Profile

Target	Gene	Organism	Category	Pfam	pChEMBL	Type	Source
P0A0K8	gyrB	Staphylococcus aureus	Pathogen	PF00204 PF00986 PF02518 PF01751	8.1	IC50	ChEMBL
P20831	gyrA	Staphylococcus aureus	Pathogen	PF03989 PF00521	8.1	IC50	ChEMBL
P0C1S7	parE	Staphylococcus aureus	Pathogen	PF00204 PF00986 PF02518 PF01751	6.3	IC50	ChEMBL
P0C1U9	parC	Staphylococcus aureus	Pathogen	PF03989 PF00521	6.3	IC50	ChEMBL