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Compound Detail

CHEMBL4474534

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COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2nc[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474534
Phase Preclinical
Structure Type MOL
InChI Key OFRMASLPWOMYHN-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

537.6
MW (Da)
3.99
ALogP
10
HBA
4
HBD
145.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N7O4S
MW 537.65
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.27

Activity Summary

IC50 12 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 7.82 7.4733 15.0 3
HCT-116
CHEMBL394
 IC50 5.79 5.5167 1624.0 3
DLD-1
CHEMBL614285
 IC50 5.62 5.36 2415.0 2
HeLa
CHEMBL399
 IC50 5.47 5.2525 3417.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 15.0 nM 7.82 Inhibition of human recombinant TTK expressed in Escherichia coli Rossetta 2 (DE... 38795520
Dual specificity protein kinase TTK IC50 = 50.0 nM 7.3 Inhibition of glioblastoma patient derived MPS1 31121430
Dual specificity protein kinase TTK IC50 = 50.0 nM 7.3 Inhibition of MPS1 (unknown origin) 38095579
HCT-116 IC50 = 1624.0 nM 5.79 Inhibition of colony formation in human HCT-116 cells assessed as cell survival ... 26364596
DLD-1 IC50 = 2415.0 nM 5.62 Inhibition of colony formation in human DLD-1 cells assessed as cell survival in... 26364596
HCT-116 IC50 = 3234.0 nM 5.49 Inhibition of colony formation in human HCT-116 cells harboring Mps1 I531M mutan... 26364596
HeLa IC50 = 3417.0 nM 5.47 Inhibition of colony formation in human HeLa cells assessed as cell survival inc... 26364596
HeLa IC50 = 4793.0 nM 5.32 Inhibition of colony formation in human HeLa cells harboring Mps1 I598F mutant a... 26364596
HCT-116 IC50 = 5403.0 nM 5.27 Inhibition of colony formation in human HCT-116 cells harboring Mps1 C604Y mutan... 26364596
HeLa IC50 = 6793.0 nM 5.17 Inhibition of colony formation in human HeLa cells harboring Mps1 C604F mutant a... 26364596
DLD-1 IC50 = 7931.0 nM 5.1 Inhibition of colony formation in human DLD-1 cells harboring Mps1 S611R mutant ... 26364596
HeLa IC50 = 8974.0 nM 5.05 Inhibition of colony formation in human HeLa cells harboring Mps1 C604Y mutant a... 26364596

Literature References

PubMed DOI Target Context # Activities
26364596 10.1038/onc.2015.319 HeLa 4
26364596 10.1038/onc.2015.319 HCT-116 3
38095579 10.1021/acs.jmedchem.3c00963 Dual specificity protein kinase TTK 2
26364596 10.1038/onc.2015.319 DLD-1 2
31121430 10.1016/j.ejmech.2019.04.047 Dual specificity protein kinase TTK 1
38795520 10.1016/j.ejmech.2024.116504 Dual specificity protein kinase TTK 1

Data from ChEMBL 36 via Core Engine