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Compound Detail

CHEMBL4303241

BAY-1161909
🧪 Phase II
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🧪 Phase II
COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4303241
Name BAY-1161909
Phase Phase II
Structure Type MOL
InChI Key NRJKIOCCERLIDG-GOSISDBHSA-N

Known Names

(-)-BAY-1161909 BAY 1161909 Bay-1161909 BAY1161909 Empesertib MPS1-IN-5
12
Targets
19
Activities
2
Assay Types
17
PK Parameters
20
Publications
6
Known Names
1
Indications
1
Mechanisms

Molecular Properties

559.6
MW (Da)
5.43
ALogP
8
HBA
2
HBD
114.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C29H26FN5O4S
MW 559.62
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.74

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

Kd 11 meas. best 9.14
IC50 8 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 9.47 8.4433 0.3 6
Dual specificity protein kinase TTK
CHEMBL3983
 Kd 9.14 9.14 0.7 1
HeLa
CHEMBL399
 IC50 7.25 6.915 56.0 2
Mitogen-activated protein kinase 10
CHEMBL2637
 Kd 7.02 7.02 96.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 Kd 6.8 6.8 160.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 Kd 6.62 6.62 240.0 1
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma
CHEMBL1770034
 Kd 6.55 6.55 280.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 6.43 6.43 370.0 1
Serine/threonine-protein kinase 38
CHEMBL1075155
 Kd 4.4 4.4 40000.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 4.4 4.4 40000.0 1
Serine/threonine-protein kinase BRSK2
CHEMBL4574
 Kd 4.4 4.4 40000.0 1
Misshapen-like kinase 1
CHEMBL5518
 Kd 4.4 4.4 40000.0 1
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 Kd 4.4 4.4 40000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 23.33 mL.min-1.kg-1 Canis lupus familiaris
CL 3.167 mL.min-1.kg-1 Rattus norvegicus
CL 11.5 mL.min-1.kg-1 Mus musculus
CL 3.167 mL.min-1.kg-1 Rattus norvegicus
Cmax 214.43 nM Mus musculus
Cmax 196.56 nM Rattus norvegicus
F 49.0 % Rattus norvegicus
F 63.0 % Canis lupus familiaris
F 59.0 % Mus musculus
F 49.0 % Rattus norvegicus
MRT 1.072 hr Homo sapiens
T1/2 6.3 hr Canis lupus familiaris
T1/2 14.0 hr Rattus norvegicus
T1/2 4.9 hr Mus musculus
T1/2 14.0 hr Rattus norvegicus
Tmax 4.0 hr Mus musculus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 0.34 nM 9.47 Inhibition of N-terminally GST-tagged human full length recombinant human Mps1 u... 26832791
Dual specificity protein kinase TTK IC50 = 0.34 nM 9.47 Inhibition of MPS1 (unknown origin) using biotin-AhxPWDPDDADITEILG-NH2 as substr... 31121430
Dual specificity protein kinase TTK Kd = 0.73 nM 9.14 Binding affinity to TTK (unknown origin) assessed as dissociation constant 26832791
Dual specificity protein kinase TTK IC50 = 1.7 nM 8.77 Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... 32338514
Dual specificity protein kinase TTK IC50 = 2.55 nM 8.59 TTK Enzyme Assay: The inhibitory activity of compounds on biochemically purified... -
Dual specificity protein kinase TTK IC50 = 53.0 nM 7.28 Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly... 32338514
HeLa IC50 = 56.0 nM 7.25 Induction of cell cycle arrest in human HeLa cells assessed as metaphase arrest ... 26832791
Dual specificity protein kinase TTK IC50 = 84.0 nM 7.08 Inhibition of Mps1 in human A2780 cells assessed as abolish in KNL-1 phosphoryla... 26832791
Mitogen-activated protein kinase 10 Kd = 96.0 nM 7.02 Binding affinity to JNK3 (unknown origin) assessed as dissociation constant 26832791
Mitogen-activated protein kinase 9 Kd = 160.0 nM 6.8 Binding affinity to JNK2 (unknown origin) assessed as dissociation constant 26832791
Mitogen-activated protein kinase 8 Kd = 240.0 nM 6.62 Binding affinity to JNK1 (unknown origin) assessed as dissociation constant 26832791
HeLa IC50 = 260.0 nM 6.58 Antiproliferative activity against human HeLa cells after 96 hrs by crystal viol... 32338514
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma Kd = 280.0 nM 6.55 Binding affinity to PIP5K2C (unknown origin) assessed as dissociation constant 26832791
Mast/stem cell growth factor receptor Kit Kd = 370.0 nM 6.43 Binding affinity to KIT (unknown origin) assessed as dissociation constant 26832791
Serine/threonine-protein kinase BRSK2 Kd = 40000.0 nM 4.4 Binding affinity to BRSK2 (unknown origin) assessed as dissociation constant 26832791
Mitogen-activated protein kinase kinase kinase kinase 1 Kd = 40000.0 nM 4.4 Binding affinity to HPK1 (unknown origin) assessed as dissociation constant 26832791
Misshapen-like kinase 1 Kd = 40000.0 nM 4.4 Binding affinity to MINK (unknown origin) assessed as dissociation constant 26832791
Serine/threonine-protein kinase mTOR Kd = 40000.0 nM 4.4 Binding affinity to MTOR (unknown origin) assessed as dissociation constant 26832791
Serine/threonine-protein kinase 38 Kd = 40000.0 nM 4.4 Binding affinity to NDR1 (unknown origin) assessed as dissociation constant 26832791

Literature References

PubMed DOI Target Context # Activities
26832791 10.1158/1535-7163.mct-15-0500 Unchecked 29
26832791 10.1158/1535-7163.mct-15-0500 ADMET 13
32338514 10.1021/acs.jmedchem.9b02035 ADMET 13
26832791 10.1158/1535-7163.mct-15-0500 Mitogen-activated protein kinase 10 5
26832791 10.1158/1535-7163.mct-15-0500 Mitogen-activated protein kinase 9 5
26832791 10.1158/1535-7163.mct-15-0500 Mitogen-activated protein kinase 8 5
26832791 10.1158/1535-7163.mct-15-0500 U2OS 4
26832791 10.1158/1535-7163.mct-15-0500 Dual specificity protein kinase TTK 4
26832791 10.1158/1535-7163.mct-15-0500 Dual specificity mitogen-activated protein kinase kinase 7 3
26832791 10.1158/1535-7163.mct-15-0500 HCT-116 3
26832791 10.1158/1535-7163.mct-15-0500 Dual specificity mitogen-activated protein kinase kinase 6 3
26832791 10.1158/1535-7163.mct-15-0500 Dual specificity mitogen-activated protein kinase kinase 4 3
26832791 10.1158/1535-7163.mct-15-0500 Tyrosine-protein kinase HCK 3
26832791 10.1158/1535-7163.mct-15-0500 Glycogen synthase kinase-3 beta 3
26832791 10.1158/1535-7163.mct-15-0500 NCI-H1299 3
32338514 10.1021/acs.jmedchem.9b02035 Dual specificity protein kinase TTK 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
26832791 10.1158/1535-7163.mct-15-0500 Serine/threonine-protein kinase 38 2
26832791 10.1158/1535-7163.mct-15-0500 Serine/threonine-protein kinase mTOR 2
26832791 10.1158/1535-7163.mct-15-0500 Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma 2

Data from ChEMBL 36 via Core Engine