Compound Detail

CHEMBL487005

SCALARADIAL

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CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL487005
Name	SCALARADIAL
Phase	Preclinical
Structure Type	MOL
InChI Key	ADWFEADZGIHPDE-QGERINELSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.6

MW (Da)

5.54

ALogP

HBA

HBD

60.4

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 12 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phospholipase A2, membrane associated CHEMBL3474	IC50	7.82	7.82	15.0	1
ADMET CHEMBL612558	IC50	7.4	7.4	40.0	1
Phospholipase A2 CHEMBL3885667	IC50	7.16	7.16	70.0	1
Phospholipase A2 CHEMBL4807	IC50	7.16	7.16	70.0	1
Transient receptor potential cation channel subfamily M member 2 CHEMBL1250402	IC50	6.68	6.68	210.0	2
Transient receptor potential cation channel subfamily M member 2 CHEMBL4295638	IC50	6.48	6.48	330.0	1
Unchecked CHEMBL612545	IC50	6.22	5.745	600.0	2
Transient receptor potential cation channel subfamily M member 7 CHEMBL3714706	IC50	6.12	6.12	760.0	1
Homo sapiens CHEMBL372	IC50	6.0	6.0	1000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phospholipase A2, membrane associated	IC50	=	15.0	nM	7.82	In vitro inhibitory activity against human synovial fluid phospholipase A2 (HSF-...	-
ADMET	IC50	=	40.0	nM	7.4	In vitro inhibition of PGE-2 production in murine resident peritoneal macrophage	-
Phospholipase A2	IC50	=	70.0	nM	7.16	Inhibition of bee venom PLA2	1294693
Phospholipase A2	IC50	=	70.0	nM	7.16	Inhibition of bee venom PLA2	29019677
Transient receptor potential cation channel subfamily M member 2	IC50	=	210.0	nM	6.68	Inhibition of human FLAG-tagged TRPM2 expressed in HEK293 cells assessed as redu...	29019677
Transient receptor potential cation channel subfamily M member 2	IC50	=	210.0	nM	6.68	Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR...	33784097
Transient receptor potential cation channel subfamily M member 2	IC50	=	330.0	nM	6.48	Inhibition of TRPM2 in rat INS-1 cells assessed as reduction in ADPR-induced int...	29019677
Unchecked	IC50	=	600.0	nM	6.22	Inhibition of cytosolic PLA2	10785432
Transient receptor potential cation channel subfamily M member 7	IC50	=	760.0	nM	6.12	Inhibition of mouse FLAG-tagged TRPM7 expressed in HEK293 cells assessed as redu...	29019677
Homo sapiens	IC50	=	1000.0	nM	6.0	In vitro inhibition of platelet activating factor (PAF) production in human PMN	-
Homo sapiens	IC50	=	1000.0	nM	6.0	In vitro inhibition of LTB4 production in human PMN	-
Unchecked	IC50	=	5400.0	nM	5.27	Inhibition of recombinant human sPLA2 using [1-14C]oleate-labelled autoclaved Es...	29019677

PubMed	DOI	Target Context	# Activities
29019677	10.1021/acs.jnatprod.7b00515	Transient receptor potential cation channel subfamily M member 2	5
29019677	10.1021/acs.jnatprod.7b00515	INS1	4
33784097	10.1021/acs.jmedchem.0c02129	Transient receptor potential cation channel subfamily M member 2	2
-	10.1016/S0960-894X(01)80388-7	Homo sapiens	2
29019677	10.1021/acs.jnatprod.7b00515	Transient receptor potential cation channel subfamily M member 7	2
29019677	10.1021/acs.jnatprod.7b00515	Unchecked	1
29019677	10.1021/acs.jnatprod.7b00515	ORAI1/STIM1	1
29019677	10.1021/acs.jnatprod.7b00515	Transient receptor potential cation channel subfamily M member 4	1
29019677	10.1021/acs.jnatprod.7b00515	Transient receptor potential cation channel subfamily V member 1	1
29019677	10.1021/acs.jnatprod.7b00515	Phospholipase A2	1
-	10.1016/S0960-894X(01)80388-7	Phospholipase A2, membrane associated	1
1294693	10.1021/np50090a001	Phospholipase A2	1
8176402	10.1021/np50104a010	Artemia salina	1
15620263	10.1021/np040087s	Gambusia affinis	1
10785432	10.1021/np990506z	Unchecked	1
10785432	10.1021/np990506z	Gambusia affinis	1
-	10.1016/S0960-894X(01)80388-7	ADMET	1

Data from ChEMBL 36 via Core Engine