Compound Detail

CHEMBL1233654

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C[C@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1233654
Phase	Preclinical
Structure Type	MOL
InChI Key	BDVFVCGFMNCYPV-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.4

MW (Da)

1.22

ALogP

HBA

HBD

62.3

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 7 meas. best 5.52

IC50 6 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase (PKA) CHEMBL2094138	IC50	5.52	5.52	3000.0	1
cAMP-dependent protein kinase alpha-catalytic subunit CHEMBL4885	Ki	5.52	5.52	3000.0	1
Plasmodium falciparum CHEMBL364	IC50	5.27	5.27	5400.0	1
Unchecked CHEMBL612545	Ki	5.24	4.5167	5800.0	3
Protein kinase C (PKC) CHEMBL2093867	IC50	5.22	5.22	6000.0	1
Protein kinase C (PKC) CHEMBL2093867	Ki	5.22	5.22	6000.0	1
L1210 CHEMBL386	IC50	4.63	4.63	23500.0	1
SH-SY5Y CHEMBL614910	IC50	4.4	4.25	40000.0	2
Myosin light chain kinase, smooth muscle CHEMBL3062	Ki	4.01	4.01	97000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP-dependent protein kinase (PKA)	IC50	=	3000.0	nM	5.52	Inhibition of c-AMP dependent kinase (PKA) using histone II A protein	-
cAMP-dependent protein kinase alpha-catalytic subunit	Ki	=	3000.0	nM	5.52	Inhibitory constant against cAPK (PKA)	8824261
Plasmodium falciparum	IC50	=	5400.0	nM	5.27	Antimalarial activity against drug-resistant Plasmodium falciparum W2	17588749
Unchecked	Ki	=	5800.0	nM	5.24	Inhibitory constant against cGPK (PKG)	8824261
Protein kinase C (PKC)	IC50	=	6000.0	nM	5.22	Inhibition of protein kinase C (PKC) using histone III S protein	-
Protein kinase C (PKC)	Ki	=	6000.0	nM	5.22	Inhibitory constant against PKC	8824261
L1210	IC50	=	23500.0	nM	4.63	Antiproliferative activity against mouse L1210 cells after 48 hrs by coulter cou...	1812212
SH-SY5Y	IC50	=	40000.0	nM	4.4	Cytotoxicity against human wild type SH-SY5Y cells	12027749
Unchecked	Ki	=	49000.0	nM	4.31	Inhibition of Staphylococcus sp. APH(3')-3a	21235241
SH-SY5Y	IC50	=	80000.0	nM	4.1	Cytotoxicity against human SH-SY5Y cells overexpressing dominant negative mutant...	12027749
Myosin light chain kinase, smooth muscle	Ki	=	97000.0	nM	4.01	Inhibitory constant against MLCK	8824261
Unchecked	Ki	=	100000.0	nM	4.0	Inhibitory constant against CK1	8824261

PubMed	DOI	Target Context	# Activities
29909615	10.1021/acs.jmedchem.8b00105	cAMP-dependent protein kinase catalytic subunit alpha	5
8824261	10.1074/jbc.271.42.26157	Unchecked	2
17588749	10.1016/j.bmcl.2007.06.032	Plasmodium falciparum	2
1812212	10.1021/np50078a016	L1210	2
12027749	10.1021/np0104572	SH-SY5Y	2
17850214	10.1042/bj20070797	Unchecked	2
17850214	10.1042/bj20070797	Mitogen-activated protein kinase 13	1
17850214	10.1042/bj20070797	Serine/threonine-protein kinase pim-2	1
17850214	10.1042/bj20070797	Serine/threonine-protein kinase pim-1	1
17850214	10.1042/bj20070797	3-phosphoinositide-dependent protein kinase 1	1
17850214	10.1042/bj20070797	Serine/threonine-protein kinase PAK 6	1
17850214	10.1042/bj20070797	Serine/threonine-protein kinase PAK 5	1
17850214	10.1042/bj20070797	Serine/threonine-protein kinase PAK 4	1
17850214	10.1042/bj20070797	Mitogen-activated protein kinase 12	1
-	10.1016/S0960-894X(01)80826-X	Protein kinase C (PKC)	1
17850214	10.1042/bj20070797	Ribosomal protein S6 kinase alpha-1	1
17850214	10.1042/bj20070797	Rho-associated protein kinase 2	1
18055068	10.1016/j.ejmech.2007.10.011	KB	1
18055068	10.1016/j.ejmech.2007.10.011	Protein kinase C (PKC)	1
17588749	10.1016/j.bmcl.2007.06.032	Protein kinase Pfmrk	1

Data from ChEMBL 36 via Core Engine