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Compound Detail

CHEMBL4802045

BAY-091
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CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4802045
Name BAY-091
Phase Preclinical
Structure Type MOL
InChI Key DVIVLYHDLNAXAT-OAQYLSRUSA-N
6
Targets
27
Activities
3
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
5.56
ALogP
5
HBA
2
HBD
98.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H21FN4O2
MW 440.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.82

Activity Summary

IC50 17 meas. best 9.0
EC50 6 meas. best 5.96
Ki 4 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
CHEMBL1795194
 IC50 9.0 8.2493 1.0 14
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
CHEMBL1795194
 EC50 5.96 5.855 1100.0 6
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.82 5.82 1502.8 2
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.51 5.51 3100.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 5.17 5.17 6760.8 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.8 4.8 16000.0 1
EBC-1
CHEMBL4296411
 IC50 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 46.67 mL.min-1.kg-1 Rattus norvegicus
CL 38.33 mL.min-1.kg-1 Rattus norvegicus
CL - mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 1.0 nM 9.0 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 1.0 nM 9.0 Selectivity interaction (ADP Glo assay ) EUB0001564a PIP4K2A -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 1.3 nM 8.89 Quantification of produced ADP with 10 uM ATP -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 2.6 nM 8.59 Quantification of produced ADP with 250 uM ATP -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 3.0 nM 8.52 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 3.0 nM 8.52 Selectivity interaction (ADP Glo assay ) EUB0001564a PIP4K2A -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 8.0 nM 8.1 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 8.5 nM 8.07 Quantification of produced PI(4,5)P2 with 10 uM ATP -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 9.0 nM 8.05 Selectivity interaction (HTRF assay ) EUB0001564a PIP4K2A -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 16.0 nM 7.8 Selectivity interaction (HTRF assay ) EUB0001564a PIP4K2A -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 16.0 nM 7.8 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 16.4 nM 7.79 Quantification of produced PI(4,5)P2 with 2 mM ATP -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 21.0 nM 7.68 Affinity Biochemical interaction: (Enzymatic assay (Eurofins)) EUB0001564a PIP4K... -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 21.0 nM 7.68 Eurofins Kinase panel (PIP4K2A) -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha EC50 = 1100.0 nM 5.96 Binding affinity to human PIP4K2A in human THP-1 intact cells sessed as thermal ... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha EC50 = 1100.0 nM 5.96 Affinity On-target Cellular interaction: (CETSA (intact K-562 cells)) EUB0001564... -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha EC50 = 1100.0 nM 5.96 CETSA intact cells -
5-hydroxytryptamine receptor 2B Ki = 1502.8 nM 5.82 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 1513.56 nM 5.82 GPCRScan assay: inhibition of 5-HT2B -
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha EC50 = 1800.0 nM 5.75 Selectivity interaction (CETSA (lysates K-562 cells)) EUB0001564a PIP4K2A -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4800729 Unchecked 18
34699202 10.1021/acs.jmedchem.1c01245 Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha 12
- 10.6019/CHEMBL5303304 Fibroblast 10
34699202 10.1021/acs.jmedchem.1c01245 ADMET 10
- 10.6019/CHEMBL5303304 HEK-293T 9
- 10.6019/CHEMBL4800729 Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha 8
- 10.6019/CHEMBL5465560 Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha 6
34699202 10.1021/acs.jmedchem.1c01245 No relevant target 5
- 10.6019/CHEMBL5303304 U2OS 4
- 10.6019/CHEMBL4800729 5-hydroxytryptamine receptor 2B 4
- 10.6019/CHEMBL4800729 GABA-A receptor; anion channel 3
- 10.6019/CHEMBL4800729 D(2) dopamine receptor 3
- 10.6019/CHEMBL4800729 Insulin receptor 3
- 10.6019/CHEMBL4800729 5-hydroxytryptamine receptor 7 3
- 10.6019/CHEMBL4800729 Beta-1 adrenergic receptor 2
- 10.6019/CHEMBL4800729 Alpha-2C adrenergic receptor 2
- 10.6019/CHEMBL4800729 D(1A) dopamine receptor 2
- 10.6019/CHEMBL4800729 Alpha-2B adrenergic receptor 2
- 10.6019/CHEMBL4800729 Beta-3 adrenergic receptor 2
- 10.6019/CHEMBL4800729 Beta-2 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine