lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea-pig ileum assessed as inhibition of histamine-induced contractions incubated for 15 mins
Measurement: Kd = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 20900.2 nM (pChEMBL 4.679999828338623)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 = 29300.2 nM (pChEMBL 4.53000020980835)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 25969.9 nM (pChEMBL 4.590000152587891)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNC3=NCCCN3)c2)C(=O)O)c(C)c1
InChIKey: ZVHWZTVDVSZEDO-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of adhesion of integrin beta-3-transfected HEK293 cells to fibrinogen
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 569.69, ALogP 1.45, HBA 9, HBD 5, PSA 166.81, QED 0.22
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNC3=NCCN3)c2)C(=O)O)c(C)c1
InChIKey: JSQQOUSTKYAWEQ-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of adhesion of integrin beta-3-transfected HEK293 cells to fibrinogen
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 555.66, ALogP 1.06, HBA 9, HBD 5, PSA 166.81, QED 0.22
Compound (SMILES): O=C(NC(C(=O)O)C1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1)OCc1ccccc1
InChIKey: VFCMVBNMCTUTLZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 481.55, ALogP 3.33, HBA 7, HBD 3, PSA 118.48, QED 0.48
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: YBKFCWABWAQJTN-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.4, ALogP 3.61, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): N=C(N)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-MERQFXBCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-RFVHGSKJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): O=C(O)CCNC(=O)CC1CC(CC2CCNCC2)=NO1
InChIKey: COHHRYKQZGFRPC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.36, ALogP 0.5, HBA 5, HBD 3, PSA 100.02, QED 0.64
Compound (SMILES): O=C(O)CCNC(=O)CC1CC(CCCC2CCNCC2)=NO1
InChIKey: FTHCPLFVMYSFCZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 1.28, HBA 5, HBD 3, PSA 100.02, QED 0.59
Compound (SMILES): O=C(O)CCC1CC(c2ccc(OCC3CCNCC3)cc2)=NO1
InChIKey: XRAIJRDBBSUIAG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 332.4, ALogP 2.42, HBA 5, HBD 2, PSA 80.15, QED 0.8
Compound (SMILES): O=C(O)C1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1
InChIKey: BUCRNJQHAKLPNZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 318.37, ALogP 2.03, HBA 5, HBD 2, PSA 80.15, QED 0.84
Compound (SMILES): O=C(O)CC1CC(c2ccc(OCC3CCNCC3)cc2)=NO1
InChIKey: UTJCVIZXVOTCDJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 318.37, ALogP 2.03, HBA 5, HBD 2, PSA 80.15, QED 0.84
Compound (SMILES): CCCCS(=O)(=O)NC(CC1CC(c2ccc(OCC3CCNCC3)cc2)=NO1)C(=O)O
InChIKey: KRUSDHIFSCLRHT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 467.59, ALogP 2.12, HBA 7, HBD 3, PSA 126.32, QED 0.43
Compound (SMILES): O=C(O)CCNC(=O)CC1CC(CCC2CCNCC2)=NO1
InChIKey: XIWZIQNUMUQYRV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.38, ALogP 0.89, HBA 5, HBD 3, PSA 100.02, QED 0.62
Compound (SMILES): O=C(O)CC1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1
InChIKey: WLLIIQXAXPGRSL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 332.4, ALogP 2.42, HBA 5, HBD 2, PSA 80.15, QED 0.8
Compound (SMILES): O=C(O)CCC1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1
InChIKey: LJTAEGANPRMDLY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 346.43, ALogP 2.81, HBA 5, HBD 2, PSA 80.15, QED 0.76
Compound (SMILES): Nc1ccc(C(=O)NO)cc1
InChIKey: DKGYBSPSUUVQRL-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489) expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 18402 nM (pChEMBL 4.739999771118164)
Descriptors: MW 152.15, ALogP 0.39, HBA 3, HBD 3, PSA 75.35, QED 0.31
Compound (SMILES): O=C(NC(C(=O)O)C1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1)OCc1ccccc1
InChIKey: VFCMVBNMCTUTLZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 481.55, ALogP 3.33, HBA 7, HBD 3, PSA 118.48, QED 0.48
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: YBKFCWABWAQJTN-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 497.4, ALogP 3.61, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CCCCS(=O)(=O)NC(CC1CC(c2ccc(OCC3CCNCC3)cc2)=NO1)C(=O)O
InChIKey: KRUSDHIFSCLRHT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 467.59, ALogP 2.12, HBA 7, HBD 3, PSA 126.32, QED 0.43
Compound (SMILES): COCCN(C)Cc1c(C(C)(C)C(=O)OC)nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n12
InChIKey: AXEKRUVFUPEUSM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 564.66, ALogP 4.2, HBA 9, HBD 0, PSA 87.3, QED 0.25
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CNCc4ccccc4)n3c2=O)c1
InChIKey: SBIRIYYEUHHGEN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 538.67, ALogP 6.25, HBA 6, HBD 1, PSA 60.56, QED 0.25
Compound (SMILES): CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: YKOCHIUQOBQIAC-YDALLXLXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]pentazocine binding to Opioid receptor sigma 1
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(NCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)Nc1ccc(I)cc1
InChIKey: ZHFUJRBAYSOUBG-NHCUHLMSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.4, ALogP 4.04, HBA 3, HBD 2, PSA 47.61, QED 0.48
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition constant (Ki) for TEM-1 beta-lactamase
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIKey: RPFYDENHBPRCTN-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.37, ALogP 1.81, HBA 8, HBD 1, PSA 99.88, QED 0.49
Compound (SMILES): CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1.Cl.Cl
InChIKey: IFRYUPJKZJDGCJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonism on the right atrium of the guinea pig
Measurement: Kd = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 228.3, ALogP 2.93, HBA 2, HBD 2, PSA 53.07, QED 0.62
Compound (SMILES): CCCCC1(CCCC)CC[C@H]2CC(=O)N[C@H](CO)C[C@]2(C)C1
InChIKey: CUVHDZLGDFJHNN-JENIJYKNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant Protein kinase C alpha
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 323.52, ALogP 4.43, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)/C(Cc1cc(OC)c(OC)c(OC)c1)=C(\C(=O)[O-])c1ccc2nsnc2c1.[Na+]
InChIKey: GPJZMKOGHIRKMC-XWASNXTISA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.56, ALogP 4.69, HBA 9, HBD 1, PSA 117.07, QED 0.23
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc2cc(Br)ccc2cc1OC
InChIKey: YEGVCAFFWCDEDG-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vivo compound was evaluated for binding towards Dopamine receptor D2 in rat striatal membranes using competitive binding assay and [125I]IBZM radioligand
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 391.31, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: MJOXWVYKMFPFPL-CFAAZYDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: CUKAUEXJVJXEDL-YQYWCZHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 667.8, ALogP 4.92, HBA 7, HBD 5, PSA 146.22, QED 0.11