Compound Detail

CHEMBL4249046

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CCCCCc1cc(O)c2c(c1)O[C@@]1(C)CCCC(C)(C)[C@H]1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4249046
Phase	Preclinical
Structure Type	MOL
InChI Key	KPTGTVLDBMVBEX-CTNGQTDRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

316.5

MW (Da)

5.64

ALogP

HBA

HBD

29.5

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H32O2
MW	316.49
Aromatic Rings	1
Heavy Atoms	23
NP-Likeness	2.26

Activity Summary

IC50 5 meas. best 6.57

EC50 4 meas. best 6.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	6.57	6.57	270.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	EC50	6.54	6.54	290.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	EC50	5.58	5.58	2600.0	1
Transient receptor potential cation channel subfamily V member 4 CHEMBL2775	IC50	5.41	5.41	3900.0	1
Transient receptor potential cation channel subfamily V member 2 CHEMBL2863	EC50	5.24	5.24	5800.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	IC50	5.23	5.23	5900.0	1
Transient receptor potential cation channel, subfamily V, member 3 CHEMBL4295541	EC50	5.17	5.17	6700.0	1
Transient receptor potential cation channel, subfamily V, member 3 CHEMBL4295541	IC50	5.1	5.1	8000.0	1
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	IC50	4.77	4.77	17100.0	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	=	270.0	nM	6.57	Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio...	30077611
Transient receptor potential cation channel subfamily A member 1	EC50	=	290.0	nM	6.54	Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in ...	30077611
Transient receptor potential cation channel subfamily V member 1	EC50	=	2600.0	nM	5.58	Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase i...	30077611
Transient receptor potential cation channel subfamily V member 4	IC50	=	3900.0	nM	5.41	Antagonist activity at rat TRPV3 expressed in HEK293 cells assessed as inhibitio...	30077611
Transient receptor potential cation channel subfamily V member 2	EC50	=	5800.0	nM	5.24	Agonist activity at rat TRPV2 expressed in HEK293 cells assessed as increase in ...	30077611
Transient receptor potential cation channel subfamily V member 1	IC50	=	5900.0	nM	5.23	Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibit...	30077611
Transient receptor potential cation channel, subfamily V, member 3	EC50	=	6700.0	nM	5.17	Agonist activity at rat TRPV3 expressed in HEK293 cells assessed as increase in ...	30077611
Transient receptor potential cation channel, subfamily V, member 3	IC50	=	8000.0	nM	5.1	Antagonist activity at rat TRPV3 expressed in HEK293 cells assessed as inhibitio...	30077611
Transient receptor potential cation channel subfamily M member 8	IC50	=	17100.0	nM	4.77	Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibitio...	30077611

Literature References

PubMed	DOI	Target Context	# Activities
30077611	10.1016/j.bmc.2018.07.044	Transient receptor potential cation channel, subfamily V, member 3	3
30077611	10.1016/j.bmc.2018.07.044	Transient receptor potential cation channel subfamily V member 2	3
30077611	10.1016/j.bmc.2018.07.044	Transient receptor potential cation channel subfamily V member 1	3
30077611	10.1016/j.bmc.2018.07.044	Transient receptor potential cation channel subfamily A member 1	3
30077611	10.1016/j.bmc.2018.07.044	Transient receptor potential cation channel subfamily V member 4	3
30077611	10.1016/j.bmc.2018.07.044	Transient receptor potential cation channel subfamily M member 8	1

Data from ChEMBL 36 via Core Engine