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Compound Detail

CHEMBL4456085

BAY-1217389
Phase I
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Phase I
COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456085
Name BAY-1217389
Phase Phase I
Structure Type MOL
InChI Key WNEILUNVMHVMPH-UHFFFAOYSA-N

Known Names

Bay-1217389
4
Targets
15
Activities
1
Assay Types
24
PK Parameters
20
Publications
1
Known Names
1
Indications
1
Mechanisms

Molecular Properties

561.5
MW (Da)
6.04
ALogP
7
HBA
2
HBD
89.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Chemical Probe

Extended Properties

Molecular Formula C27H24F5N5O3
MW 561.51
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.27

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Dual specificity protein kinase TTK inhibitor INHIBITOR Dual specificity protein kinase TTK ✓ ✓

Indications

Neoplasms

Activity Summary

IC50 15 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 9.96 9.04 0.1 2
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 9.6 8.6882 0.2 11
MDA-MB-468
CHEMBL614335
 IC50 8.05 8.05 9.0 1
HT-29
CHEMBL384
 IC50 7.21 7.21 62.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.667 mL.min-1.kg-1 Rattus norvegicus
CL 7.333 mL.min-1.kg-1 Canis lupus familiaris
CL 8.667 mL.min-1.kg-1 Rattus norvegicus
CL 7.333 mL.min-1.kg-1 Canis lupus familiaris
CL 9.0 mL.min-1.kg-1 Rattus norvegicus
CL 13.67 mL.min-1.kg-1 Mus musculus
Cmax 131.79 nM Mus musculus
Cmax 315.22 nM Rattus norvegicus
F 72.0 % Rattus norvegicus
F 71.0 % Canis lupus familiaris
F 72.0 % Rattus norvegicus
F 71.0 % Canis lupus familiaris
F 72.0 % Rattus norvegicus
F 71.0 % Canis lupus familiaris
F 37.0 % Mus musculus
F 73.0 % Rattus norvegicus
T1/2 7.8 hr Rattus norvegicus
T1/2 13.0 hr Canis lupus familiaris
T1/2 7.8 hr Rattus norvegicus
T1/2 13.0 hr Canis lupus familiaris
T1/2 7.8 hr Rattus norvegicus
T1/2 4.1 hr Mus musculus
Tmax 7.0 hr Mus musculus
Tmax 1.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.11 nM 9.96 Induction of cell cycle arrest in human HeLa cells assessed as metaphase arrest ... 26832791
Dual specificity protein kinase TTK IC50 = 0.25 nM 9.6 Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly... 32338514
Dual specificity protein kinase TTK IC50 = 0.63 nM 9.2 Inhibition of MPS1 (unknown origin) using biotin-AhxPWDPDDADITEILG-NH2 as substr... 31121430
Dual specificity protein kinase TTK IC50 = 0.63 nM 9.2 Affinity Biochemical interaction (TR-FRET-based in vitro kinase assays) EUB00006... -
Dual specificity protein kinase TTK IC50 = 0.63 nM 9.2 Inhibition of N-terminally GST-tagged human full length recombinant human Mps1 u... 26832791
Dual specificity protein kinase TTK IC50 = 0.7 nM 9.15 Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... 32338514
Dual specificity protein kinase TTK IC50 = 0.7 nM 9.15 Competitive binding affinity to MPS1 (unknown origin) in presence of ATP 38095579
Dual specificity protein kinase TTK IC50 = 1.0 nM 9.0 Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... 32338514
Dual specificity protein kinase TTK IC50 = 4.842 nM 8.31 Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate... 37037136
HeLa IC50 = 7.6 nM 8.12 Antiproliferative activity against human HeLa cells after 96 hrs by crystal viol... 32338514
MDA-MB-468 IC50 = 9.0 nM 8.05 Antiproliferative activity against human MDA-MB-468 cells assessed inhibition of... 37037136
Dual specificity protein kinase TTK IC50 = 12.0 nM 7.92 Affinity Phenotypic Cellular interaction (Mps1 kinase phosphorylation assay (abo... -
Dual specificity protein kinase TTK IC50 = 12.0 nM 7.92 Inhibition of Mps1 in human A2780 cells assessed as abolish in KNL-1 phosphoryla... 26832791
HT-29 IC50 = 62.0 nM 7.21 Antiproliferative activity against human HT-29 cells after 96 hrs by crystal vio... 32338514
Dual specificity protein kinase TTK IC50 = 121.1 nM 6.92 Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate... 37037136

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 262
- 10.6019/CHEMBL4689842 U2OS 261
- 10.6019/CHEMBL4689842 Fibroblast 261
26832791 10.1158/1535-7163.mct-15-0500 Unchecked 16
26832791 10.1158/1535-7163.mct-15-0500 ADMET 14
32338514 10.1021/acs.jmedchem.9b02035 ADMET 13
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
38795520 10.1016/j.ejmech.2024.116504 ADMET 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
32338514 10.1021/acs.jmedchem.9b02035 HeLa 5
26832791 10.1158/1535-7163.mct-15-0500 Dual specificity protein kinase TTK 5
26832791 10.1158/1535-7163.mct-15-0500 SUM149PT 4
26832791 10.1158/1535-7163.mct-15-0500 Mitogen-activated protein kinase 10 3
26832791 10.1158/1535-7163.mct-15-0500 Serine/threonine-protein kinase MAK 3
26832791 10.1158/1535-7163.mct-15-0500 Mitogen-activated protein kinase 9 3
26832791 10.1158/1535-7163.mct-15-0500 Dual specificity protein kinase CLK1 3
26832791 10.1158/1535-7163.mct-15-0500 Dual specificity protein kinase CLK2 3
26832791 10.1158/1535-7163.mct-15-0500 Mitogen-activated protein kinase 8 3
26832791 10.1158/1535-7163.mct-15-0500 Mast/stem cell growth factor receptor Kit 3

Data from ChEMBL 36 via Core Engine