Compound Detail

CHEMBL3085392

PRIEURIANIN

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C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2C(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3085392
Name	PRIEURIANIN
Phase	Preclinical
Structure Type	MOL
InChI Key	KEIRAXFVAMECMP-VFOAQDGDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

748.8

MW (Da)

2.12

ALogP

HBA

HBD

228.5

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C37H48O16
MW	748.78
Aromatic Rings	1
Heavy Atoms	53
NP-Likeness	2.52

Activity Summary

IC50 7 meas. best 6.14

Ki 2 meas. best 5.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	6.14	6.14	730.0	1
A549 CHEMBL392	IC50	6.0	6.0	1000.0	1
SW480 CHEMBL612544	IC50	5.92	5.92	1200.0	1
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	Ki	5.89	5.89	1280.0	1
MCF7 CHEMBL387	IC50	5.66	5.66	2200.0	1
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	IC50	5.63	5.63	2344.2	1
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	Ki	5.58	5.58	2630.0	1
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	IC50	5.47	5.47	3388.4	1
HL-60 CHEMBL383	IC50	5.32	5.32	4800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	730.0	nM	6.14	Cytotoxicity against human SMMC7721 cells incubated for 48 hrs by MTT assay	25798528
A549	IC50	=	1000.0	nM	6.0	Cytotoxicity against human A549 cells incubated for 48 hrs by MTT assay	25798528
SW480	IC50	=	1200.0	nM	5.92	Cytotoxicity against human SW480 cells incubated for 48 hrs by MTT assay	25798528
Solute carrier organic anion transporter family member 1B1	Ki	=	1280.0	nM	5.89	Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells	23571415
MCF7	IC50	=	2200.0	nM	5.66	Cytotoxicity against human MCF7 cells incubated for 48 hrs by MTT assay	25798528
Solute carrier organic anion transporter family member 1B1	IC50	=	2344.23	nM	5.63	pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce...	23571415
Solute carrier organic anion transporter family member 1B3	Ki	=	2630.0	nM	5.58	Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells	23571415
Solute carrier organic anion transporter family member 1B3	IC50	=	3388.44	nM	5.47	pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce...	23571415
HL-60	IC50	=	4800.0	nM	5.32	Cytotoxicity against human HL60 cells incubated for 48 hrs by MTT assay	25798528

Literature References

PubMed	DOI	Target Context	# Activities
14640569	10.1021/jf0304223	Helicoverpa armigera	21
25798528	10.1021/np501057f	Tobacco mosaic virus	10
-	10.1021/np50041a029	Heliothis virescens	6
-	10.1021/np50041a029	Spodoptera eridania	6
-	10.1021/np50041a029	Epilachna varivestis	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
-	10.1021/np50021a010	P388	2
6619886	10.1021/np50027a015	P388	1
25798528	10.1021/np501057f	HL-60	1
25798528	10.1021/np501057f	SMMC-7721	1
25798528	10.1021/np501057f	A549	1
25798528	10.1021/np501057f	MCF7	1
25798528	10.1021/np501057f	SW480	1

Data from ChEMBL 36 via Core Engine