Compound Detail

CHEMBL518292

ISOVELLERAL

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CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL518292
Name	ISOVELLERAL
Phase	Preclinical
Structure Type	MOL
InChI Key	PJAAESPGJOSQGZ-DZGBDDFRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

232.3

MW (Da)

2.77

ALogP

HBA

HBD

34.1

PSA (Å²)

0.69

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	C15H20O2
MW	232.32
Aromatic Rings	0
Heavy Atoms	17
NP-Likeness	2.90

Activity Summary

EC50 12 meas. best 6.28

IC50 7 meas. best 6.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.6	6.6	253.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	6.28	6.28	530.0	1
BJ CHEMBL614358	EC50	6.24	5.5475	575.0	4
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	EC50	6.23	6.23	590.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	6.07	6.07	850.0	1
Ammonium transporter MEP2 CHEMBL1741183	EC50	5.9	5.9	1264.0	1
Citrate synthase, peroxisomal CHEMBL1741170	EC50	5.85	5.85	1413.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.63	5.63	2350.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL1075310	EC50	5.59	5.59	2580.0	1
Large ribosomal subunit protein eL19A CHEMBL1741172	EC50	5.44	5.44	3623.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.3	5.3	4962.0	1
Unchecked CHEMBL612545	EC50	5.28	5.28	5286.0	1
Unchecked CHEMBL612545	IC50	5.1	4.8833	7970.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 4	IC50	=	253.0	nM	6.6	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Heat shock factor protein 1	EC50	=	530.0	nM	6.28	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
BJ	EC50	=	575.0	nM	6.24	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
Transient receptor potential cation channel subfamily A member 1	EC50	=	590.0	nM	6.23	Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as in...	20356305
DNA damage-inducible transcript 3 protein	IC50	=	850.0	nM	6.07	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Ammonium transporter MEP2	EC50	=	1264.0	nM	5.9	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
Citrate synthase, peroxisomal	EC50	=	1413.0	nM	5.85	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
X-box-binding protein 1	IC50	=	2350.0	nM	5.63	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Transient receptor potential cation channel subfamily A member 1	EC50	=	2580.0	nM	5.59	Agonist activity at mouse TRPA1 channel expressed in HEK293 cells assessed as in...	20356305
Large ribosomal subunit protein eL19A	EC50	=	3623.0	nM	5.44	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
BJ	EC50	=	3802.0	nM	5.42	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Sphingosine 1-phosphate receptor 1	IC50	=	4962.0	nM	5.3	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
BJ	EC50	=	5110.0	nM	5.29	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	5286.0	nM	5.28	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	5773.0	nM	5.24	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	IC50	=	7970.0	nM	5.1	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	IC50	=	9170.0	nM	5.04	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	31100.0	nM	4.51	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-

Literature References

PubMed	DOI	Target Context	# Activities
20356305	10.1021/jm100062h	Transient receptor potential cation channel subfamily A member 1	3
-	10.1021/np50038a013	Escherichia coli	1
-	10.1021/np50038a013	Micrococcus luteus	1
-	10.1021/np50038a013	Candida albicans	1

Data from ChEMBL 36 via Core Engine