Compound Detail

CHEMBL3330410

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NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3330410
Phase	Preclinical
Structure Type	MOL
InChI Key	JBZRAEUHDPMQSF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

481.6

MW (Da)

3.71

ALogP

HBA

HBD

121.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H23N5O3S2
MW	481.60
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-2.30

Activity Summary

IC50 12 meas. best 8.54

EC50 1 meas. best 6.38

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase TTK CHEMBL3983	IC50	8.54	8.54	2.9	2
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	7.05	7.05	89.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	IC50	7.0	7.0	100.0	1
Dual specificity protein kinase TTK CHEMBL3983	EC50	6.38	6.38	420.0	1
Aurora kinase B CHEMBL2185	IC50	6.14	6.14	720.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	6.05	6.05	900.0	1
Cytochrome P450 CHEMBL4523986	IC50	6.05	6.05	900.0	1
Aurora kinase A CHEMBL4722	IC50	6.05	6.05	900.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.4	5.4	4000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.28	5.28	5300.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.0	5.0	10000.0	1
Serine/threonine-protein kinase PLK2 CHEMBL5938	IC50	5.0	5.0	10000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	25.0	ng.hr.mL-1	Mus musculus
Cmax	14.53	nM	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase TTK	IC50	=	2.9	nM	8.54	Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for ...	25043312
Dual specificity protein kinase TTK	IC50	=	2.9	nM	8.54	Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK...	25763473
Serine/threonine-protein kinase PLK4	IC50	=	89.0	nM	7.05	Inhibition of GST-tagged human PLK4 (1-391 residues) phosphorylation by ELISA	25043312
Serine/threonine-protein kinase Chk2	IC50	=	100.0	nM	7.0	Inhibition of CHK2 (unknown origin) by FRET-based homogenous assay	25043312
Dual specificity protein kinase TTK	EC50	=	420.0	nM	6.38	Inhibition of TTK in human HCT116 cells assessed as phosphorylation of histone H...	25043312
Aurora kinase B	IC50	=	720.0	nM	6.14	Inhibition of Aurora B (unknown origin) by FRET-based homogenous assay	25043312
Aurora kinase A	IC50	=	900.0	nM	6.05	Inhibition of Aurora A (unknown origin) by FRET-based homogenous assay	25043312
Cytochrome P450 2C9	IC50	=	900.0	nM	6.05	Inhibition of CYP2C9 in supersomes (unknown origin) using MFC as substrate after...	25043312
Cytochrome P450	IC50	=	900.0	nM	6.05	Inhibition of CYP450 (unknown origin)	38795520
Cytochrome P450 3A4	IC50	=	4000.0	nM	5.4	Inhibition of CYP3A4 in supersomes (unknown origin) using 7-benzyloxy-4-trifluor...	25043312
Cytochrome P450 2C19	IC50	=	5300.0	nM	5.28	Inhibition of CYP2C19 in supersomes (unknown origin) using MFC as substrate afte...	25043312
Serine/threonine-protein kinase PLK2	IC50	=	10000.0	nM	5.0	Inhibition of PLK2 (unknown origin) by FRET-based homogenous assay	25043312
Cytochrome P450 2D6	IC50	=	10000.0	nM	5.0	Inhibition of CYP2D6 in supersomes (unknown origin) using AMMC as substrate afte...	25043312

Literature References

PubMed	DOI	Target Context	# Activities
25043312	10.1016/j.bmc.2014.06.027	Unchecked	15
25043312	10.1016/j.bmc.2014.06.027	Serine/threonine-protein kinase Chk2	2
25043312	10.1016/j.bmc.2014.06.027	Mitogen-activated protein kinase 1	2
25043312	10.1016/j.bmc.2014.06.027	Protein kinase C beta type	2
25043312	10.1016/j.bmc.2014.06.027	Cytochrome P450 3A4	2
25043312	10.1016/j.bmc.2014.06.027	Dual specificity protein kinase TTK	2
25043312	10.1016/j.bmc.2014.06.027	Aurora kinase A	2
25763473	10.1021/jm501740a	Mus musculus	2
38795520	10.1016/j.ejmech.2024.116504	HCT-116	2
25043312	10.1016/j.bmc.2014.06.027	Serine/threonine-protein kinase PLK3	1
25043312	10.1016/j.bmc.2014.06.027	Aurora kinase B	1
25043312	10.1016/j.bmc.2014.06.027	Serine/threonine-protein kinase PLK2	1
25043312	10.1016/j.bmc.2014.06.027	Serine/threonine-protein kinase PLK1	1
25043312	10.1016/j.bmc.2014.06.027	Cytochrome P450 2C19	1
25043312	10.1016/j.bmc.2014.06.027	Cytochrome P450 2C9	1
25043312	10.1016/j.bmc.2014.06.027	Cytochrome P450 1A2	1
38795520	10.1016/j.ejmech.2024.116504	MDA-MB-468	1
25043312	10.1016/j.bmc.2014.06.027	No relevant target	1
25043312	10.1016/j.bmc.2014.06.027	Molecular identity unknown	1
25043312	10.1016/j.bmc.2014.06.027	MDA-MB-468	1

Data from ChEMBL 36 via Core Engine