Compound Detail

CHEMBL122413

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COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL122413
Phase	Preclinical
Structure Type	MOL
InChI Key	RYAMDQKWNKKFHD-JXMROGBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

287.8

MW (Da)

4.00

ALogP

HBA

HBD

38.3

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily M member 1 CHEMBL4879460	IC50	8.22	8.22	6.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	IC50	6.72	6.645	190.0	2
Histone deacetylase 6 CHEMBL1865	IC50	6.54	6.54	285.7	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL5102	IC50	5.43	5.43	3700.0	1
Plasmodium falciparum CHEMBL364	IC50	5.0	4.98	10000.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily M member 1	IC50	=	6.0	nM	8.22	Inhibition of mouse TRPM1 expressed in HEK293T cells assessed as blocked of caps...	33784097
Transient receptor potential cation channel subfamily V member 1	IC50	=	190.0	nM	6.72	Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells...	26850005
Transient receptor potential cation channel subfamily V member 1	IC50	=	270.0	nM	6.57	Antagonist activity at recombinant human TRPV1 channel expressed in CHO cells as...	26850005
Histone deacetylase 6	IC50	=	285.7	nM	6.54	Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi...	-
Transient receptor potential cation channel subfamily V member 1	IC50	=	3700.0	nM	5.43	Antagonist activity at rat TRPV1 expressed in human HEK293 cells assessed as inh...	36325399
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr...	19734910
Plasmodium falciparum	IC50	=	12589.25	nM	4.9	Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g...	19734910

PubMed	DOI	Target Context	# Activities
19734910	10.1038/nchembio.215	Plasmodium falciparum	5
26850005	10.1016/j.bmcl.2016.01.071	Transient receptor potential cation channel subfamily V member 1	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
15203132	10.1016/j.bmcl.2004.05.028	Transient receptor potential cation channel subfamily V member 1	1
15139748	10.1021/jm030560j	Transient receptor potential cation channel subfamily V member 1	1
17417631	10.1038/nchembio873	Unchecked	1
26850005	10.1016/j.bmcl.2016.01.071	Fatty-acid amide hydrolase 1	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
30878828	10.1016/j.ejmech.2019.02.074	Transient receptor potential cation channel subfamily A member 1	1
33784097	10.1021/acs.jmedchem.0c02129	Transient receptor potential cation channel subfamily M member 8	1
33784097	10.1021/acs.jmedchem.0c02129	Transient receptor potential cation channel subfamily M member 1	1
36325399	10.1039/d2md00158f	Transient receptor potential cation channel subfamily V member 1	1

Data from ChEMBL 36 via Core Engine