Compound Detail

CHEMBL4170268

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CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4170268
Phase	Preclinical
Structure Type	MOL
InChI Key	SVTKBAIRFMXQQF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

282.4

MW (Da)

4.95

ALogP

HBA

HBD

29.5

PSA (Å²)

0.84

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	C19H22O2
MW	282.38
Aromatic Rings	2
Heavy Atoms	21
NP-Likeness	1.14

Activity Summary

EC50 12 meas. best 6.7

IC50 7 meas. best 6.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	IC50	6.77	6.535	170.0	2
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	EC50	6.7	6.7	200.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	EC50	6.7	6.7	200.0	1
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	IC50	6.3	6.3	500.0	1
Cannabinoid receptor 1 CHEMBL218	EC50	6.25	6.25	565.0	1
Transient receptor potential cation channel subfamily V member 3 CHEMBL5522	IC50	5.8	5.8	1600.0	1
Transient receptor potential cation channel subfamily V member 2 CHEMBL5051	IC50	5.66	5.66	2200.0	1
Transient receptor potential cation channel subfamily V member 2 CHEMBL2863	EC50	5.51	5.51	3100.0	1
Transient receptor potential cation channel subfamily V member 2 CHEMBL5051	EC50	5.51	5.51	3100.0	1
Transient receptor potential cation channel, subfamily V, member 3 CHEMBL4295541	EC50	5.46	5.46	3500.0	1
Transient receptor potential cation channel subfamily V member 3 CHEMBL5522	EC50	5.46	5.46	3500.0	1
Transient receptor potential cation channel subfamily V member 4 CHEMBL3119	IC50	5.4	5.4	4000.0	1
Cannabinoid receptor 2 CHEMBL253	EC50	5.32	5.32	4780.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	EC50	5.18	5.18	6600.0	2
Transient receptor potential cation channel subfamily V member 4 CHEMBL3119	EC50	5.14	5.14	7300.0	1
Transient receptor potential cation channel subfamily V member 4 CHEMBL2775	EC50	5.14	5.14	7300.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	IC50	4.92	4.92	11900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily A member 1	IC50	=	170.0	nM	6.77	Agonist activity at TRPA1 (unknown origin) channel desensitization in presence o...	33356248
Transient receptor potential cation channel subfamily A member 1	EC50	=	200.0	nM	6.7	Agonist activity at TRPA1 (unknown origin) activation	33356248
Transient receptor potential cation channel subfamily A member 1	EC50	=	200.0	nM	6.7	Agonist activity at recombinant rat TRPA1 expressed in HEK293 cells assessed as ...	29240420
Transient receptor potential cation channel subfamily M member 8	IC50	=	500.0	nM	6.3	Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed ...	29240420
Transient receptor potential cation channel subfamily A member 1	IC50	=	500.0	nM	6.3	Agonist activity at TRPA1 (unknown origin) channel desensitization in presence o...	33356248
Cannabinoid receptor 1	EC50	=	565.0	nM	6.25	Displacement of 3H-CP-55940 from recombinant full length human CB1 receptor expr...	29240420
Transient receptor potential cation channel subfamily V member 3	IC50	=	1600.0	nM	5.8	Agonist activity at ionomycin-stimulated TRPV3 (unknown origin) channel desensit...	33356248
Transient receptor potential cation channel subfamily V member 2	IC50	=	2200.0	nM	5.66	Agonist activity at ionomycin-stimulated TRPV2 (unknown origin) channel desensit...	33356248
Transient receptor potential cation channel subfamily V member 2	EC50	=	3100.0	nM	5.51	Agonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as ...	29240420
Transient receptor potential cation channel subfamily V member 2	EC50	=	3100.0	nM	5.51	Agonist activity at ionomycin-stimulated TRPV2 (unknown origin) activation	33356248
Transient receptor potential cation channel, subfamily V, member 3	EC50	=	3500.0	nM	5.46	Agonist activity at recombinant rat TRPV3 expressed in HEK293 cells assessed as ...	29240420
Transient receptor potential cation channel subfamily V member 3	EC50	=	3500.0	nM	5.46	Agonist activity at ionomycin-stimulated TRPV3 (unknown origin) activation	33356248
Transient receptor potential cation channel subfamily V member 4	IC50	=	4000.0	nM	5.4	Agonist activity at ionomycin-stimulated TRPV4 (unknown origin) channel desensit...	33356248
Cannabinoid receptor 2	EC50	=	4780.0	nM	5.32	Displacement of 3H-CP-55940 from recombinant full length human CB2 receptor expr...	29240420
Transient receptor potential cation channel subfamily V member 1	EC50	=	6600.0	nM	5.18	Agonist activity at ionomycin-stimulated TRPV1 (unknown origin) activation	33356248
Transient receptor potential cation channel subfamily V member 1	EC50	=	6600.0	nM	5.18	Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase i...	29240420
Transient receptor potential cation channel subfamily V member 4	EC50	=	7300.0	nM	5.14	Agonist activity at ionomycin-stimulated TRPV4 (unknown origin) activation	33356248
Transient receptor potential cation channel subfamily V member 4	EC50	=	7300.0	nM	5.14	Agonist activity at recombinant rat TRPV4 expressed in HEK293 cells assessed as ...	29240420
Transient receptor potential cation channel subfamily V member 1	IC50	=	11900.0	nM	4.92	Agonist activity at ionomycin-stimulated TRPV1 (unknown origin) channel desensit...	33356248

Literature References

PubMed	DOI	Target Context	# Activities
33356248	10.1021/acs.jnatprod.0c00965	Transient receptor potential cation channel subfamily A member 1	4
33356248	10.1021/acs.jnatprod.0c00965	Transient receptor potential cation channel subfamily V member 1	3
33356248	10.1021/acs.jnatprod.0c00965	Transient receptor potential cation channel subfamily V member 2	3
33356248	10.1021/acs.jnatprod.0c00965	Transient receptor potential cation channel subfamily V member 3	3
33356248	10.1021/acs.jnatprod.0c00965	Transient receptor potential cation channel subfamily V member 4	3
29240420	10.1021/acs.jnatprod.7b00946	Cannabinoid receptor 1	1
29240420	10.1021/acs.jnatprod.7b00946	Cannabinoid receptor 2	1
29240420	10.1021/acs.jnatprod.7b00946	Transient receptor potential cation channel subfamily A member 1	1
29240420	10.1021/acs.jnatprod.7b00946	Transient receptor potential cation channel subfamily M member 8	1
29240420	10.1021/acs.jnatprod.7b00946	Transient receptor potential cation channel subfamily V member 2	1
29240420	10.1021/acs.jnatprod.7b00946	Transient receptor potential cation channel subfamily V member 4	1
29240420	10.1021/acs.jnatprod.7b00946	Transient receptor potential cation channel, subfamily V, member 3	1
29240420	10.1021/acs.jnatprod.7b00946	Transient receptor potential cation channel subfamily V member 1	1

Data from ChEMBL 36 via Core Engine