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Compound Detail

CHEMBL4458424

BAY-899
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O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458424
Name BAY-899
Phase Preclinical
Structure Type MOL
InChI Key VKQBTIMLSDGNLG-QHCPKHFHSA-N
9
Targets
19
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
5.12
ALogP
5
HBA
1
HBD
80.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C25H19F2N5O2
MW 459.46
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.42

Activity Summary

IC50 10 meas. best 7.34
Ki 9 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lutropin-choriogonadotropic hormone receptor
CHEMBL2456
 IC50 7.34 7.34 46.0 1
Lutropin-choriogonadotropic hormone receptor
CHEMBL1854
 IC50 6.73 6.73 185.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.84 5.84 1431.5 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.69 5.69 2041.7 3
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.51 5.51 3100.0 1
Kappa-type opioid receptor
CHEMBL237
 Ki 5.12 5.12 7585.8 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.0 5.0 9900.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.97 4.97 10600.0 1
Thyrotropin receptor
CHEMBL1963
 IC50 4.62 4.62 24000.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 1.667 mL.min-1.kg-1 Homo sapiens
CL 3.333 mL.min-1.kg-1 Rattus norvegicus
CL 21.67 mL.min-1.kg-1 Rattus norvegicus
CL 6.833 mL.min-1.kg-1 Rattus norvegicus
F 108.0 % Rattus norvegicus
Fu 0.017 - Homo sapiens
T1/2 31.0 hr Rattus norvegicus
T1/2 33.0 hr Rattus norvegicus
Tmax 8.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lutropin-choriogonadotropic hormone receptor IC50 = 46.0 nM 7.34 Antagonist activity at rat luteinizing hormone receptor expressed in rat ovary g... 31670515
Lutropin-choriogonadotropic hormone receptor IC50 = 185.0 nM 6.73 Antagonist activity at human luteinizing hormone receptor assessed as reduction ... 31670515
Lutropin-choriogonadotropic hormone receptor IC50 = 185.0 nM 6.73 Cell-based assay (LH Antagonism) -
Lutropin-choriogonadotropic hormone receptor IC50 = 185.0 nM 6.73 Affinity On-target Cellular interaction (Cell-based assay (LH Antagonism)) EUB00... -
Sigma non-opioid intracellular receptor 1 Ki = 1431.53 nM 5.84 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 1445.44 nM 5.84 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 1431.53 nM 5.84 Selectivity interaction (GPCR panel (Eurofins, Bayer)) EUB0000240b SIGMAR1 -
Sigma intracellular receptor 2 Ki = 2051.16 nM 5.69 Selectivity interaction (GPCR panel (Eurofins, Bayer)) EUB0000240b TMEM97 -
Sigma intracellular receptor 2 Ki = 2041.74 nM 5.69 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 2051.16 nM 5.69 GPCRScan assay: inhibition of Sigma 2 -
Cytochrome P450 2C8 IC50 = 3100.0 nM 5.51 Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate by... 31670515
Kappa-type opioid receptor Ki = 7634.84 nM 5.12 Selectivity interaction (GPCR panel (Eurofins, Bayer)) EUB0000240b OPRK1 -
Kappa-type opioid receptor Ki = 7585.78 nM 5.12 GPCRScan assay: inhibition of KOR -
Kappa-type opioid receptor Ki = 7634.84 nM 5.12 GPCRScan assay: inhibition of KOR -
Cytochrome P450 2C9 IC50 = 9900.0 nM 5.0 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate by ... 31670515
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10600.0 nM 4.97 Inhibition of human ERG expressed in HEK293 cells at holding potential -80 mV by... 31670515
Thyrotropin receptor IC50 = 24000.0 nM 4.62 Selectivity interaction (hTSH antagonism experiment) EUB0000240b TSHR -
Thyrotropin receptor IC50 = 24000.0 nM 4.62 Cell-based assay (TSH Antagonism) -
Thyrotropin receptor IC50 = 24000.0 nM 4.62 Antagonist activity at human thyroid stimulating hormone receptor expressed in r... 31670515

Literature References

PubMed DOI Target Context # Activities
31670515 10.1021/acs.jmedchem.9b01382 ADMET 23
- 10.6019/CHEMBL4507317 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507317 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 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/CHEMBL4507317 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL4507317 Unchecked 8
- 10.6019/CHEMBL4689842 Fibroblast 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507317 Kappa-type opioid receptor 5
- 10.6019/CHEMBL4507317 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507317 Histamine H2 receptor 3
- 10.6019/CHEMBL4507317 Muscarinic acetylcholine receptor M4 3
- 10.6019/CHEMBL4507317 Mu-type opioid receptor 3
- 10.6019/CHEMBL4507317 Histamine H3 receptor 3

Data from ChEMBL 36 via Core Engine