Compound Detail

CHEMBL1085588

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Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(N)c3)c(=O)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1085588
Phase	Preclinical
Structure Type	MOL
InChI Key	ZWKJWVSEDISQIS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.5

MW (Da)

2.32

ALogP

HBA

HBD

88.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 4.31

EC50 3 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Pyruvate kinase PKM CHEMBL1075189	EC50	7.05	7.0433	90.0	3
Unchecked CHEMBL612545	IC50	4.31	4.31	49000.0	1
NIH3T3 CHEMBL614822	IC50	4.25	4.25	56580.0	1
U-251 CHEMBL615022	IC50	4.18	4.18	65430.0	1
C6 CHEMBL614657	IC50	4.09	4.09	81800.0	1
U-118-MG CHEMBL1075602	IC50	4.07	4.07	85000.0	1
U-87 MG CHEMBL614247	IC50	4.06	4.06	86300.0	1
HCT-116 CHEMBL394	IC50	4.05	4.05	89910.0	1
SF-126 CHEMBL614905	IC50	4.05	4.05	88980.0	1
SW480 CHEMBL612544	IC50	4.03	4.03	92950.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Pyruvate kinase PKM	EC50	=	90.0	nM	7.05	Activation of PKM2 (unknown origin)	38408027
Pyruvate kinase PKM	EC50	=	92.0	nM	7.04	Activation of recombinant human PKM2 expressed in Escherichia coli BL21 at 4 uM ...	29641204
Pyruvate kinase PKM	EC50	=	92.0	nM	7.04	Activation of human recombinant full length His-tagged PKM2 (Asp354, Lys311, Glu...	34726055
Unchecked	IC50	=	49000.0	nM	4.31	Antiproliferative activity against human SHG44 cells assessed as reduction in ce...	31977207
NIH3T3	IC50	=	56580.0	nM	4.25	Cytotoxicity against mouse 3T3 cells assessed as reduction in cell viability aft...	31977207
U-251	IC50	=	65430.0	nM	4.18	Antiproliferative activity against human U251 cells assessed as reduction in cel...	31977207
C6	IC50	=	81800.0	nM	4.09	Antiproliferative activity against rat C6 cells assessed as reduction in cell vi...	31977207
U-118-MG	IC50	=	85000.0	nM	4.07	Antiproliferative activity against human U118MG cells assessed as reduction in c...	31977207
U-87 MG	IC50	=	86300.0	nM	4.06	Antiproliferative activity against human U87 cells assessed as reduction in cell...	31977207
SF-126	IC50	=	88980.0	nM	4.05	Antiproliferative activity against human SF126 cells assessed as reduction in ce...	31977207
HCT-116	IC50	=	89910.0	nM	4.05	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	34847663
SW480	IC50	=	92950.0	nM	4.03	Cytotoxicity against human SW480 cells assessed as reduction in cell viability i...	34847663

PubMed	DOI	Target Context	# Activities
36731272	10.1016/j.ejmech.2023.115166	NCI-H1299	14
20451379	10.1016/j.bmcl.2010.04.015	Pyruvate kinase PKM	4
20451379	10.1016/j.bmcl.2010.04.015	Pyruvate kinase PKLR	4
31977207	10.1021/acs.jmedchem.9b01328	Pyruvate kinase PKM	3
34726055	10.1021/acs.jmedchem.1c00981	Pyruvate kinase PKM	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
31977207	10.1021/acs.jmedchem.9b01328	SF-126	1
31977207	10.1021/acs.jmedchem.9b01328	Unchecked	1
31977207	10.1021/acs.jmedchem.9b01328	U-251	1
31977207	10.1021/acs.jmedchem.9b01328	C6	1
31977207	10.1021/acs.jmedchem.9b01328	NIH3T3	1
31977207	10.1021/acs.jmedchem.9b01328	U-118-MG	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
31977207	10.1021/acs.jmedchem.9b01328	U-87 MG	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
38408027	10.1021/acs.jmedchem.3c01512	Pyruvate kinase PKM	1
34847663	10.1021/acs.jmedchem.1c01380	SW480	1
34847663	10.1021/acs.jmedchem.1c01380	HCT-116	1
29641204	10.1021/acs.jmedchem.8b00241	Pyruvate kinase PKM	1

Data from ChEMBL 36 via Core Engine