Compound Detail

CHEMBL4238545

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CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@@H](C)CCCC1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4238545
Phase	Preclinical
Structure Type	MOL
InChI Key	HMKNLZZEAWAZDQ-YCRPNKLZSA-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	1.96

Activity Summary

IC50 5 meas. best 6.35

EC50 4 meas. best 6.31

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	6.35	6.35	450.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	EC50	6.31	6.31	490.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	EC50	5.75	5.75	1800.0	1
Transient receptor potential cation channel subfamily V member 4 CHEMBL2775	EC50	5.48	5.48	3300.0	1
Transient receptor potential cation channel subfamily V member 4 CHEMBL2775	IC50	5.37	5.37	4300.0	1
Transient receptor potential cation channel subfamily V member 2 CHEMBL2863	EC50	5.33	5.33	4700.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	IC50	5.15	5.15	7100.0	1
Transient receptor potential cation channel, subfamily V, member 3 CHEMBL4295541	IC50	4.89	4.89	12800.0	1
Transient receptor potential cation channel subfamily V member 2 CHEMBL2863	IC50	4.86	4.86	13700.0	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	=	450.0	nM	6.35	Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio...	30077611
Transient receptor potential cation channel subfamily A member 1	EC50	=	490.0	nM	6.31	Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in ...	30077611
Transient receptor potential cation channel subfamily V member 1	EC50	=	1800.0	nM	5.75	Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase i...	30077611
Transient receptor potential cation channel subfamily V member 4	EC50	=	3300.0	nM	5.48	Agonist activity at rat TRPV4 expressed in HEK293 cells assessed as increase in ...	30077611
Transient receptor potential cation channel subfamily V member 4	IC50	=	4300.0	nM	5.37	Antagonist activity at rat TRPV3 expressed in HEK293 cells assessed as inhibitio...	30077611
Transient receptor potential cation channel subfamily V member 2	EC50	=	4700.0	nM	5.33	Agonist activity at rat TRPV2 expressed in HEK293 cells assessed as increase in ...	30077611
Transient receptor potential cation channel subfamily V member 1	IC50	=	7100.0	nM	5.15	Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibit...	30077611
Transient receptor potential cation channel, subfamily V, member 3	IC50	=	12800.0	nM	4.89	Antagonist activity at rat TRPV3 expressed in HEK293 cells assessed as inhibitio...	30077611
Transient receptor potential cation channel subfamily V member 2	IC50	=	13700.0	nM	4.86	Antagonist activity at rat TRPV2 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