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Compound Detail

CHEMBL4538591

BAY-440
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CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538591
Name BAY-440
Phase Preclinical
Structure Type MOL
InChI Key FNGNFKLDKUCGLD-UHFFFAOYSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

574.0
MW (Da)
4.47
ALogP
8
HBA
2
HBD
106.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27ClF3N9O
MW 574.01
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.55

Activity Summary

IC50 10 meas. best 6.27
Ki 3 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.27 6.27 536.0 1
ACHN
CHEMBL614519
 IC50 5.96 5.96 1110.0 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 5.94 5.94 1140.0 3
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
 IC50 5.89 5.89 1280.0 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.66 5.66 2187.8 3
IKK epsilon/TBK1
CHEMBL3038486
 IC50 5.41 5.41 3890.0 1
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 IC50 5.21 5.21 6110.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.2 5.2 6330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 536.0 nM 6.27 Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)... 31859507
ACHN IC50 = 1110.0 nM 5.96 Antiproliferative activity against human ACHN cells harboring CDKN2A mutation as... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 1140.0 nM 5.94 Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 1140.0 nM 5.94 Affinity Biochemical interaction (TR-FRET-based kinase activity inhibition assay... -
Serine/threonine-protein kinase TBK1 IC50 = 1140.0 nM 5.94 TBK1 Low ATP Kinase Assay: Recombinant full-length N-terminally His-tagged human... -
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 1280.0 nM 5.89 Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp... 31859507
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 1280.0 nM 5.89 Affinity Biochemical interaction (TR-FRET-based kinase activity inhibition assay... -
Sigma intracellular receptor 2 Ki = 2194.58 nM 5.66 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 2187.76 nM 5.66 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 2195.0 nM 5.66 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000701a TMEM97 -
IKK epsilon/TBK1 IC50 = 3890.0 nM 5.41 Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir... 31859507
Ribosomal protein S6 kinase alpha-6 IC50 = 6110.0 nM 5.21 Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo... 31859507
SK-MEL-2 IC50 = 6330.0 nM 5.2 Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta... 31859507

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 261
- 10.6019/CHEMBL4689842 U2OS 261
- 10.6019/CHEMBL4689842 Fibroblast 261
- 10.6019/CHEMBL4507318 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507318 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507318 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507318 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507318 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4507318 Unchecked 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507318 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507318 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507318 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507318 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507318 Tyrosine-protein kinase JAK1 2
- 10.6019/CHEMBL4507318 Ribosomal protein S6 kinase alpha-5 2
- 10.6019/CHEMBL4507318 Ribosomal protein S6 kinase alpha-4 2

Data from ChEMBL 36 via Core Engine