Compound Detail

CHEMBL39878

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CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL39878
Phase	Preclinical
Structure Type	MOL
InChI Key	IJBZOOZRAXHERC-DOFZRALJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

395.6

MW (Da)

7.48

ALogP

HBA

HBD

49.3

PSA (Å²)

0.18

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	C26H37NO2
MW	395.59
Aromatic Rings	1
Heavy Atoms	29
NP-Likeness	0.32

Activity Summary

EC50 6 meas. best 7.58

IC50 6 meas. best 5.43

Ki 6 meas. best 5.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	EC50	7.58	7.58	26.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL5102	EC50	7.3	7.3	50.1	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.08	6.08	827.0	1
Streptokinase A CHEMBL1293228	EC50	5.92	5.92	1202.0	1
Cannabinoid receptor 2 CHEMBL253	Ki	5.89	5.89	1300.0	1
Cannabinoid receptor 1 CHEMBL218	Ki	5.82	5.785	1500.0	2
Cannabinoid receptor 1 CHEMBL3571	Ki	5.75	5.75	1760.0	2
Streptococcus CHEMBL612313	EC50	5.48	5.48	3324.0	1
Fatty-acid amide hydrolase 1 CHEMBL3229	IC50	5.43	5.43	3700.0	1
Homo sapiens CHEMBL372	IC50	5.4	5.4	4000.0	1
U-937 CHEMBL612794	IC50	5.4	5.4	4000.0	1
Unchecked CHEMBL612545	IC50	5.27	5.135	5400.0	2
Cannabinoid receptor 2 CHEMBL5373	Ki	4.89	4.89	13000.0	1
20S proteasome CHEMBL3831201	EC50	4.55	4.55	28000.0	1
Cruzipain CHEMBL3563	IC50	4.52	4.52	30000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily V member 1	EC50	=	26.0	nM	7.58	Agonist activity at TRPV1	22172309
Transient receptor potential cation channel subfamily V member 1	EC50	=	50.12	nM	7.3	Agonist activity at TRPV1 in rat isolated mesenteric arteries assessed as vasore...	33257173
Streptococcus sp. 'group A'	EC50	=	827.0	nM	6.08	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	1202.0	nM	5.92	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Cannabinoid receptor 2	Ki	=	1300.0	nM	5.89	Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE...	19053765
Cannabinoid receptor 1	Ki	=	1500.0	nM	5.82	Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE...	19053765
Cannabinoid receptor 1	Ki	=	1760.0	nM	5.75	Displacement of [3H]CP-55940 from human recombinant CB1 receptor	16213718
Cannabinoid receptor 1	Ki	=	1760.0	nM	5.75	Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membra...	8893848
Cannabinoid receptor 1	Ki	=	1760.0	nM	5.75	Tested for binding affinity to Cannabinoid receptor 1	10072686
Streptococcus	EC50	=	3324.0	nM	5.48	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Fatty-acid amide hydrolase 1	IC50	=	3700.0	nM	5.43	Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain h...	12672252
Homo sapiens	IC50	=	4000.0	nM	5.4	Inhibition of [3H]anandamide transport(ANT) in human lymphoma U937 cell	12672252
U-937	IC50	=	4000.0	nM	5.4	Ability to inhibit [3H]anandamide uptake in human lymphoma U937 cells	11741470
Unchecked	IC50	=	5400.0	nM	5.27	Inhibition of DsRed-tagged tau deltaK280 mutant C-terminal repeat domain (unknow...	33139110
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of Beta-lactamase AmpC by quantitative high throughput screening	19908840
Cannabinoid receptor 2	Ki	=	13000.0	nM	4.89	Compound was evaluated for its binding affinity for mouse spleen Cannabinoid rec...	8893848
20S proteasome	EC50	=	28000.0	nM	4.55	Stimulation of human 20S proteasome using 11 amino acid FRET peptide as substrat...	30587447
Cruzipain	IC50	=	30000.0	nM	4.52	Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorim...	19908840

Literature References

PubMed	DOI	Target Context	# Activities
12672252	10.1021/jm0210818	Fatty-acid amide hydrolase 1	2
19908840	10.1021/jm901070c	Cruzipain	2
30587447	10.1016/j.bmcl.2018.12.030	HEK-293T	2
19053765	10.1021/jm800807k	Fatty-acid amide hydrolase 1	2
30587447	10.1016/j.bmcl.2018.12.030	20S proteasome	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
36324496	10.1039/d2md00133k	20S proteasome	2
33257173	10.1016/j.ejmech.2020.113042	Transient receptor potential cation channel subfamily V member 1	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
10072686	10.1021/jm980461j	Fatty-acid amide hydrolase 1	2
12672252	10.1021/jm0210818	Homo sapiens	2
8893848	10.1021/jm960152y	Cannabinoid receptor 2	1
8893848	10.1021/jm960152y	Cannabinoid receptor 1	1
11741470	10.1021/jm015545y	U-937	1
11741470	10.1021/jm015545y	Cannabinoid receptor 1	1
11741470	10.1021/jm015545y	Cannabinoid receptor 2	1
11741470	10.1021/jm015545y	Transient receptor potential cation channel subfamily V member 1	1
19053765	10.1021/jm800807k	Cannabinoid receptor 1	1
12672252	10.1021/jm0210818	Transient receptor potential cation channel subfamily V member 1	1
33139110	10.1016/j.ejmech.2020.112915	Unchecked	1

Data from ChEMBL 36 via Core Engine