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Compound Detail

CHEMBL1825089

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CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1825089
Phase Preclinical
Structure Type MOL
InChI Key XFWNXRYYGPIPLI-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

513.7
MW (Da)
3.56
ALogP
9
HBA
1
HBD
105.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N7O3S
MW 513.67
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.79

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2C9
CHEMBL3397
 IC50 9.0 9.0 1.0 1
Aurora kinase A
CHEMBL4722
 IC50 7.85 7.85 14.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 7.64 7.64 23.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 7.52 7.52 30.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 7.4 7.4 40.0 2
K562
CHEMBL385
 IC50 7.0 7.0 100.0 1
HCT-116
CHEMBL394
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2C9 IC50 = 1.0 nM 9.0 Inhibition of CYP2C9 using a fluorescent probe 7-methoxy-4-trifluoromethylcoumar... 21798738
Aurora kinase A IC50 = 14.0 nM 7.85 Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at ... 21798738
Cyclin-dependent kinase 1/cyclin B1 IC50 = 23.0 nM 7.64 Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.0... 21798738
Cytochrome P450 2C19 IC50 = 30.0 nM 7.52 Inhibition of CYP2C19 21798738
Cytochrome P450 3A4 IC50 = 40.0 nM 7.4 Inhibition of CYP3A4 using a fluorescent probe 7-benzyloxy-4(trifluoromethyl)-co... 21798738
Cytochrome P450 3A4 IC50 = 40.0 nM 7.4 Inhibition of CYP3A4 using a fluorescent probe 7-benzyloxyquinoline 21798738
K562 IC50 = 100.0 nM 7.0 Cell cycle arrest in human K562 cells assessed as accumulation of cells at G2/M ... 21798738
HCT-116 IC50 = 160.0 nM 6.8 Cytotoxicity against human HCT116 cells assessed as growth inhibition at 0.01 to... 21798738

Literature References

PubMed DOI Target Context # Activities
21798738 10.1016/j.bmcl.2011.06.129 Cytochrome P450 3A4 2
21798738 10.1016/j.bmcl.2011.06.129 HCT-116 2
21798738 10.1016/j.bmcl.2011.06.129 Caco-2 2
21798738 10.1016/j.bmcl.2011.06.129 Liver microsomes 2
21798738 10.1016/j.bmcl.2011.06.129 Cytochrome P450 2C9 1
21798738 10.1016/j.bmcl.2011.06.129 Aurora kinase A 1
21798738 10.1016/j.bmcl.2011.06.129 Cyclin-dependent kinase 1/cyclin B1 1
21798738 10.1016/j.bmcl.2011.06.129 Cytochrome P450 2C19 1
21798738 10.1016/j.bmcl.2011.06.129 K562 1
21798738 10.1016/j.bmcl.2011.06.129 Cytochrome P450 2D6 1
21798738 10.1016/j.bmcl.2011.06.129 Cytochrome P450 1A2 1
21798738 10.1016/j.bmcl.2011.06.129 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21798738 10.1016/j.bmcl.2011.06.129 Liver 1
21798738 10.1016/j.bmcl.2011.06.129 Mus musculus 1

Data from ChEMBL 36 via Core Engine