Compound Detail

CHEMBL1489769

LASALOCID A SODIUM

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CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1489769
Name	LASALOCID A SODIUM
Phase	Preclinical
Structure Type	MOL
InChI Key	RDHDUYAKDYQPEW-HWLWSTNVSA-M
Parent Compound	CHEMBL145347
Active Moiety	CHEMBL145347

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

590.8

MW (Da)

5.84

ALogP

HBA

HBD

133.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 7.96

EC50 3 meas. best 5.25

Ki 2 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium berghei CHEMBL612653	IC50	7.96	7.96	11.0	1
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	Ki	6.58	6.58	260.0	1
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	IC50	6.32	6.32	478.6	1
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	Ki	6.23	6.23	590.0	1
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	IC50	6.11	6.11	776.2	1
Unchecked CHEMBL612545	IC50	5.49	5.49	3255.0	1
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	EC50	5.25	5.0	5600.0	2
Vero CHEMBL391	IC50	5.08	5.08	8300.0	1
Neurotensin receptor type 1 CHEMBL4123	EC50	4.52	4.52	30500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium berghei	IC50	=	11.0	nM	7.96	HARVARD: Inhibition of liver stage Plasmodium berghei infection in HepG2 cells	22586124
Solute carrier organic anion transporter family member 1B1	Ki	=	260.0	nM	6.58	Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells	23571415
Solute carrier organic anion transporter family member 1B1	IC50	=	478.63	nM	6.32	pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce...	23571415
Solute carrier organic anion transporter family member 1B3	Ki	=	590.0	nM	6.23	Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells	23571415
Solute carrier organic anion transporter family member 1B3	IC50	=	776.25	nM	6.11	pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce...	23571415
Unchecked	IC50	=	3255.0	nM	5.49	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a...	-
Nuclear receptor subfamily 1 group I member 2	EC50	=	5600.0	nM	5.25	Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay	20966043
Vero	IC50	=	8300.0	nM	5.08	PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi...	-
Nuclear receptor subfamily 1 group I member 2	EC50	=	17800.0	nM	4.75	Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc...	20966043
Neurotensin receptor type 1	EC50	=	30500.0	nM	4.52	PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag...	-

PubMed	DOI	Target Context	# Activities
20966043	10.1124/dmd.110.035105	Nuclear receptor subfamily 1 group I member 2	6
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	3
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B1	3
22586124	10.1073/pnas.1118370109	HepG2	1
22586124	10.1073/pnas.1118370109	Plasmodium berghei	1
23062825	10.1016/j.bmc.2012.09.040	Acetylcholinesterase	1
23062825	10.1016/j.bmc.2012.09.040	Cholinesterase	1

Data from ChEMBL 36 via Core Engine