Compound Detail

CHEMBL195437

4-OCTYLPHENOL

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CCCCCCCCc1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL195437
Name	4-OCTYLPHENOL
Phase	Preclinical
Structure Type	MOL
InChI Key	NTDQQZYCCIDJRK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

206.3

MW (Da)

4.30

ALogP

HBA

HBD

20.2

PSA (Å²)

0.66

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	C14H22O
MW	206.33
Aromatic Rings	1
Heavy Atoms	15
NP-Likeness	0.53

Activity Summary

IC50 23 meas. best 5.54

Ki 14 meas. best 5.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.68	5.68	2068.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.54	5.54	2862.0	1
Adenosine receptor A3 CHEMBL256	Ki	5.47	5.47	3399.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.43	5.43	3704.0	1
Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358	IC50	5.39	5.39	4093.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	5.39	5.39	4028.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	5.36	5.36	4338.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	5.35	5.35	4432.0	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.27	5.27	5358.0	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.24	5.24	5705.0	1
Substance-K receptor CHEMBL2327	Ki	5.24	5.24	5810.0	1
Adenosine receptor A3 CHEMBL256	IC50	5.22	5.22	6014.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.17	5.17	6746.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.16	5.16	6973.0	1
Estrogen receptor CHEMBL206	Ki	5.1	5.1	7907.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.07	5.07	8491.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	4.99	4.99	10319.0	1
Acetylcholinesterase CHEMBL220	IC50	4.94	4.94	11471.0	1
Alpha-2B adrenergic receptor CHEMBL1942	IC50	4.9	4.9	12496.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	4.9	4.9	12466.0	1
Adenosine receptor A2a CHEMBL251	Ki	4.9	4.9	12593.0	1
Alpha-2C adrenergic receptor CHEMBL1916	IC50	4.85	4.85	14234.0	1
Alpha-2A adrenergic receptor CHEMBL1867	IC50	4.84	4.84	14288.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	4.82	4.82	15016.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.79	4.79	16219.0	1
Substance-K receptor CHEMBL2327	IC50	4.76	4.76	17430.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	4.74	4.74	18013.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	IC50	4.72	4.72	19004.0	1
Androgen receptor CHEMBL3072	IC50	4.72	4.72	19054.6	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	4.66	4.66	22102.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	4.66	4.66	22054.0	1
Adenosine receptor A2a CHEMBL251	IC50	4.65	4.65	22432.0	1
Estrogen receptor CHEMBL206	IC50	4.56	4.56	27674.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	IC50	4.51	4.51	30764.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	4.21	4.21	61138.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	4.21	4.21	61647.0	1
Thromboxane-A synthase CHEMBL1835	IC50	4.18	4.18	66049.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-2C adrenergic receptor	Ki	=	2068.0	nM	5.68	DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)	-
Prostaglandin G/H synthase 2	IC50	=	2862.0	nM	5.54	DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid)	-
Adenosine receptor A3	Ki	=	3399.0	nM	5.47	DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)	-
Sodium-dependent serotonin transporter	Ki	=	3704.0	nM	5.43	DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand bind...	-
Polyunsaturated fatty acid lipoxygenase ALOX15	IC50	=	4093.0	nM	5.39	DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid)	-
Muscarinic acetylcholine receptor M3	Ki	=	4028.0	nM	5.39	DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)	-
Muscarinic acetylcholine receptor M1	Ki	=	4338.0	nM	5.36	DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)	-
Muscarinic acetylcholine receptor M2	Ki	=	4432.0	nM	5.35	DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)	-
Alpha-2A adrenergic receptor	Ki	=	5358.0	nM	5.27	DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)	-
Substance-K receptor	Ki	=	5810.0	nM	5.24	DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)	-
Alpha-2B adrenergic receptor	Ki	=	5705.0	nM	5.24	DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscin...	-
Adenosine receptor A3	IC50	=	6014.0	nM	5.22	DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)	-
Sodium-dependent dopamine transporter	Ki	=	6746.0	nM	5.17	DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)	-
Sodium-dependent serotonin transporter	IC50	=	6973.0	nM	5.16	DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand bind...	-
Estrogen receptor	Ki	=	7907.0	nM	5.1	DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol)	-
Sodium-dependent dopamine transporter	IC50	=	8491.0	nM	5.07	DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)	-
Prostaglandin G/H synthase 1	IC50	=	10319.0	nM	4.99	DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)	-
Acetylcholinesterase	IC50	=	11471.0	nM	4.94	DRUGMATRIX: Acetylcholinesterase enzyme inhibition (substrate: acetylthiocholine...	-
Alpha-2B adrenergic receptor	IC50	=	12496.0	nM	4.9	DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscin...	-
Adenosine receptor A2a	Ki	=	12593.0	nM	4.9	DRUGMATRIX: Adenosine A2A radioligand binding (ligand: AB-MECA)	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3885881	Rattus norvegicus	1364
16279782	10.1021/jm050567w	L1210	2
16134935	10.1021/jm050403f	Androgen receptor	1
16279782	10.1021/jm050567w	CCRF-CEM	1
16279782	10.1021/jm050567w	ADMET	1

Data from ChEMBL 36 via Core Engine