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Compound Detail

CHEMBL3330409

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CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330409
Phase Preclinical
Structure Type MOL
InChI Key JAHXQCZCZURPTI-UHFFFAOYSA-N
10
Targets
12
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
3.68
ALogP
5
HBA
3
HBD
121.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O3S
MW 477.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.63

Activity Summary

IC50 11 meas. best 8.44
EC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.44 8.44 3.6 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 7.08 7.08 83.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.4 6.4 400.0 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 6.38 6.38 420.0 1
Aurora kinase B
CHEMBL2185
 IC50 6.32 6.32 480.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 EC50 6.28 6.28 520.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.16 5.85 700.0 2
Cytochrome P450
CHEMBL4523986
 IC50 6.16 6.16 700.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.64 5.64 2300.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.6 5.6 2500.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.3 5.3 5000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3000.0 ng.hr.mL-1 Mus musculus
AUC 140.0 ng.hr.mL-1 Mus musculus
Cmax 10050.46 nM Mus musculus
Cmax 272.2 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 = 3.6 nM 8.44 Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for ... 25043312
Serine/threonine-protein kinase PLK4 IC50 = 83.0 nM 7.08 Inhibition of GST-tagged human PLK4 (1-391 residues) phosphorylation by ELISA 25043312
Aurora kinase A IC50 = 400.0 nM 6.4 Inhibition of Aurora A (unknown origin) by FRET-based homogenous assay 25043312
Serine/threonine-protein kinase Chk2 IC50 = 420.0 nM 6.38 Inhibition of CHK2 (unknown origin) by FRET-based homogenous assay 25043312
Aurora kinase B IC50 = 480.0 nM 6.32 Inhibition of Aurora B (unknown origin) by FRET-based homogenous assay 25043312
Dual specificity protein kinase TTK EC50 = 520.0 nM 6.28 Inhibition of TTK in human HCT116 cells assessed as phosphorylation of histone H... 25043312
Cytochrome P450 3A4 IC50 = 700.0 nM 6.16 Inhibition of CYP3A4 in supersomes (unknown origin) using 7-benzyloxy-4-trifluor... 25043312
Cytochrome P450 IC50 = 700.0 nM 6.16 Inhibition of CYP450 (unknown origin) 38795520
Cytochrome P450 2C19 IC50 = 2300.0 nM 5.64 Inhibition of CYP2C19 in supersomes (unknown origin) using MFC as substrate afte... 25043312
Cytochrome P450 2C9 IC50 = 2500.0 nM 5.6 Inhibition of CYP2C9 in supersomes (unknown origin) using MFC as substrate after... 25043312
Cytochrome P450 3A4 IC50 = 2900.0 nM 5.54 Inhibition of CYP3A4 in supersomes (unknown origin) using Dibenzylfluorescein as... 25043312
Cytochrome P450 2D6 IC50 = 5000.0 nM 5.3 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 14
25043312 10.1016/j.bmc.2014.06.027 Mus musculus 8
25043312 10.1016/j.bmc.2014.06.027 NON-PROTEIN TARGET 5
25043312 10.1016/j.bmc.2014.06.027 Dual specificity protein kinase TTK 2
25043312 10.1016/j.bmc.2014.06.027 Cytochrome P450 3A4 2
25043312 10.1016/j.bmc.2014.06.027 Cytochrome P450 2C19 1
25043312 10.1016/j.bmc.2014.06.027 MDA-MB-468 1
38795520 10.1016/j.ejmech.2024.116504 HCT-116 1
25043312 10.1016/j.bmc.2014.06.027 No relevant target 1
25043312 10.1016/j.bmc.2014.06.027 ADMET 1
25043312 10.1016/j.bmc.2014.06.027 Cytochrome P450 2D6 1
25043312 10.1016/j.bmc.2014.06.027 Cytochrome P450 1A2 1
25043312 10.1016/j.bmc.2014.06.027 Cytochrome P450 2C9 1
25043312 10.1016/j.bmc.2014.06.027 A549 1
25043312 10.1016/j.bmc.2014.06.027 Serine/threonine-protein kinase Chk2 1
25043312 10.1016/j.bmc.2014.06.027 Aurora kinase B 1
25043312 10.1016/j.bmc.2014.06.027 Aurora kinase A 1
25043312 10.1016/j.bmc.2014.06.027 Serine/threonine-protein kinase PLK4 1
25043312 10.1016/j.bmc.2014.06.027 Serine/threonine-protein kinase PLK3 1
25043312 10.1016/j.bmc.2014.06.027 Serine/threonine-protein kinase PLK2 1

Data from ChEMBL 36 via Core Engine