Compound Detail

CHEMBL60718

TPCK

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Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL60718
Name	TPCK
Phase	Preclinical
Structure Type	MOL
InChI Key	MQUQNUAYKLCRME-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

351.9

MW (Da)

2.69

ALogP

HBA

HBD

63.2

PSA (Å²)

0.78

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	C17H18ClNO3S
MW	351.86
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-0.74

Activity Summary

IC50 34 meas. best 6.19

EC50 1 meas. best 6.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	6.19	6.19	640.0	1
Protein RecA CHEMBL1741171	EC50	6.15	6.15	712.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	5.86	5.86	1370.0	1
Perilipin-1/ABHD5 CHEMBL3883313	IC50	5.73	5.73	1868.0	1
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 CHEMBL3885501	IC50	5.72	5.72	1901.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.66	5.66	2180.0	1
Chymase CHEMBL4068	IC50	5.48	5.48	3300.0	1
Nuclear factor NF-kappa-B complex CHEMBL2094258	IC50	5.42	5.355	3800.0	2
Unchecked CHEMBL612545	IC50	5.42	5.3182	3760.0	17
HEK293 CHEMBL614818	IC50	5.42	5.19	3800.0	2
Cyclin-dependent kinase 8 CHEMBL5719	IC50	4.92	4.905	12000.0	2
Protein-arginine deiminase type-4 CHEMBL6111	IC50	4.89	4.89	13000.0	1
Chymotrypsin-like elastase family member 2A CHEMBL2407	IC50	4.32	4.32	48000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	640.0	nM	6.19	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Protein RecA	EC50	=	712.0	nM	6.15	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Replicase polyprotein 1ab	IC50	=	1370.0	nM	5.86	SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ...	-
Perilipin-1/ABHD5	IC50	=	1868.0	nM	5.73	PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a...	-
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5	IC50	=	1901.0	nM	5.72	PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	2180.0	nM	5.66	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Chymase	IC50	=	3300.0	nM	5.48	Inhibitory activity against human serine protease chymase	10698435
Unchecked	IC50	=	3760.0	nM	5.42	Inhibition of TNF-alpha-induced NFkappaB activation in human HEK293 cells after ...	21261296
Unchecked	IC50	=	3800.0	nM	5.42	Inhibition of TNFalpha-induced NF-kappaB activity expressed in human HEK 293 cel...	22850207
HEK293	IC50	=	3800.0	nM	5.42	Cytotoxicity against human HEK293 cells assessed as cell survival by SRB assay	23316950
Unchecked	IC50	=	3800.0	nM	5.42	Inhibition of TNFalpha-induced nuclear factor-kappa-B activation in human HEK293...	23994869
Unchecked	IC50	=	3800.0	nM	5.42	Inhibition of TNF-alpha-induced NF-kappaB activity in HEK293 cells after 6 hrs b...	24533857
Nuclear factor NF-kappa-B complex	IC50	=	3800.0	nM	5.42	Inhibition of TNF-alpha-induced NF-kappaB activity in HEK293 cells after 6 hrs b...	24992702
Unchecked	IC50	=	3800.0	nM	5.42	Inhibition of TNFalpha-induced NF-kappaB activity (unknown origin) transfected i...	26343828
Unchecked	IC50	=	3800.0	nM	5.42	Inhibition of TNF-alpha-activated NFkappaB (unknown origin) transfected in HEK29...	27196335
Unchecked	IC50	=	4900.0	nM	5.31	Inhibition of TNF-alpha-induced NFkappaB activation in human HEK293 cells after ...	21978950
Unchecked	IC50	=	5050.0	nM	5.3	Inhibition of TNF-alpha activated nuclear factor-kappa B in HEK293 cells after 6...	26048799
Unchecked	IC50	=	5090.0	nM	5.29	Inhibition of NF-kappaB expressed in human HEK293 cells by luciferase reporter g...	21105712
Unchecked	IC50	=	5090.0	nM	5.29	Inhibition of TNFalpha-activated NF-kappaB expressed in HEK293 cells by lucifera...	22115839
Unchecked	IC50	=	5090.0	nM	5.29	Inhibition of TNF-alpha activated NF-kappaB expressed in HEK293 cells by lucifer...	22386564

Literature References

PubMed	DOI	Target Context	# Activities
316462	10.1021/jm00197a027	Mus musculus	5
592323	10.1021/jm00222a009	Ehrlich	3
19651911	10.1128/aac.00088-09	Plasmodium falciparum	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
10698435	10.1016/s0960-894x(99)00659-9	Unchecked	2
30852084	10.1016/j.bmcl.2019.02.028	GroEL/GroES	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.1016/0960-894X(96)00178-3	Chymotrypsinogen A	2
33522230	10.1021/acs.jmedchem.0c01683	Unchecked	2
21261296	10.1021/np100373f	Unchecked	1
22712432	10.1021/jm3006806	Unchecked	1
22850207	10.1016/j.bmcl.2012.07.010	Unchecked	1
22115839	10.1016/j.bmc.2011.09.031	Unchecked	1
21978950	10.1016/j.bmc.2011.09.020	Unchecked	1
21775152	10.1016/j.bmc.2011.06.069	RAW264.7	1
21105712	10.1021/jm1011066	Unchecked	1
19362485	10.1016/j.bmc.2009.03.026	Unchecked	1
10698435	10.1016/s0960-894x(99)00659-9	Chymotrypsin-like elastase family member 2A	1
-	10.6019/EOS300108	HepG2	1
10698435	10.1016/s0960-894x(99)00659-9	Chymotrypsinogen A	1

Data from ChEMBL 36 via Core Engine