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Compound Detail

CHEMBL4592872

BAY-897
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O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4592872
Name BAY-897
Phase Preclinical
Structure Type MOL
InChI Key AEOSDPHCSPJLGL-AREMUKBSSA-N
6
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
6.33
ALogP
3
HBA
1
HBD
54.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21F2N3O2
MW 457.48
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.22

Activity Summary

Ki 17 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.17 6.17 675.6 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.97 5.9633 1071.5 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.62 5.62 2398.0 3
Kappa-type opioid receptor
CHEMBL237
 Ki 5.5 5.5 3134.7 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.43 5.43 3674.5 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.28 5.28 5248.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 676.08 nM 6.17 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 676.0 nM 6.17 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000340a TMEM97 -
Sigma intracellular receptor 2 Ki = 675.62 nM 6.17 GPCRScan assay: inhibition of Sigma 2 -
5-hydroxytryptamine receptor 2C Ki = 1071.52 nM 5.97 GPCRScan assay: inhibition of 5-HT2C -
5-hydroxytryptamine receptor 2C Ki = 1082.93 nM 5.96 GPCRScan assay: inhibition of 5-HT2C -
5-hydroxytryptamine receptor 2C Ki = 1083.0 nM 5.96 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000340a HTR2C -
Sigma non-opioid intracellular receptor 1 Ki = 2398.0 nM 5.62 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000340a SIGMAR1 -
Sigma non-opioid intracellular receptor 1 Ki = 2398.83 nM 5.62 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 2398.28 nM 5.62 GPCRScan assay: inhibition of Sigma 1 -
Kappa-type opioid receptor Ki = 3134.73 nM 5.5 GPCRScan assay: inhibition of KOR -
Kappa-type opioid receptor Ki = 3162.28 nM 5.5 GPCRScan assay: inhibition of KOR -
Kappa-type opioid receptor Ki = 3135.0 nM 5.5 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000340a OPRK1 -
5-hydroxytryptamine receptor 2A Ki = 3674.51 nM 5.43 GPCRScan assay: inhibition of 5-HT2A -
5-hydroxytryptamine receptor 2A Ki = 3715.35 nM 5.43 GPCRScan assay: inhibition of 5-HT2A -
5-hydroxytryptamine receptor 2B Ki = 5254.12 nM 5.28 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 5248.07 nM 5.28 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 5254.0 nM 5.28 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000340a HTR2B -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507317 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507317 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507317 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4507317 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4507317 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4507317 Unchecked 8
- 10.6019/CHEMBL4689842 U2OS 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507317 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507317 5-hydroxytryptamine receptor 2A 3
- 10.6019/CHEMBL4507317 5-hydroxytryptamine receptor 2B 3
- 10.6019/CHEMBL4507317 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507317 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507317 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507317 Sigma non-opioid intracellular receptor 1 3

Data from ChEMBL 36 via Core Engine