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Compound Detail

CHEMBL472202

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O=C(Nc1ccccc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472202
Phase Preclinical
Structure Type MOL
InChI Key KLMNDRZFWQDVRL-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
4.45
ALogP
7
HBA
3
HBD
91.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N6OS2
MW 396.50
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.35

Activity Summary

IC50 6 meas. best 7.28
EC50 5 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 7.8 7.53 16.0 5
Aurora kinase A
CHEMBL4722
 IC50 7.28 7.28 52.0 3
Aurora kinase B
CHEMBL2185
 IC50 6.92 6.92 120.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 16.0 nM 7.8 Cell cycle arrest in human HCT116 cells assessed as accumulation of 4N DNA phase... 18678489
HCT-116 EC50 = 16.0 nM 7.8 Cell cycle arrest in human HCT116 cells assessed as accumulation of 4N DNA by FA... 19646866
HCT-116 EC50 = 45.0 nM 7.35 Antiproliferative activity against human HCT116 cells assessed as BrdU incorpora... 18678489
HCT-116 EC50 = 45.0 nM 7.35 Antiproliferative activity against human HCT116 cells assessed as BrdU incorpora... 19320489
HCT-116 EC50 = 45.0 nM 7.35 Antiproliferative activity against human HCT116 cells by BrdU incorporation assa... 19646866
Aurora kinase A IC50 = 52.0 nM 7.28 Inhibition of Aurora A by radiometric assay 18678489
Aurora kinase A IC50 = 52.0 nM 7.28 Inhibition of aurora A kinase 19320489
Aurora kinase A IC50 = 52.0 nM 7.28 Inhibition of Aurora A after 60 mins 19646866
Aurora kinase B IC50 = 120.0 nM 6.92 Inhibition of Aurora B by radiometric assay 18678489
Aurora kinase B IC50 = 120.0 nM 6.92 Inhibition of aurora B kinase 19320489
Aurora kinase B IC50 = 120.0 nM 6.92 Inhibition of Aurora B after 60 mins 19646866

Literature References

PubMed DOI Target Context # Activities
18678489 10.1016/j.bmcl.2008.07.073 HCT-116 2
19646866 10.1016/j.bmcl.2009.07.016 HCT-116 2
18678489 10.1016/j.bmcl.2008.07.073 Aurora kinase A 1
18678489 10.1016/j.bmcl.2008.07.073 Aurora kinase B 1
19320489 10.1021/jm8012129 Aurora kinase A 1
19320489 10.1021/jm8012129 Aurora kinase B 1
19320489 10.1021/jm8012129 HCT-116 1
19646866 10.1016/j.bmcl.2009.07.016 Aurora kinase B 1
19646866 10.1016/j.bmcl.2009.07.016 Aurora kinase A 1
19646866 10.1016/j.bmcl.2009.07.016 No relevant target 1

Data from ChEMBL 36 via Core Engine