lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 21251 nM (pChEMBL 4.670000076293945)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  368 nM (pChEMBL 6.434000015258789)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4011 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  50700 nM (pChEMBL 4.295000076293945)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 15460 nM (pChEMBL 4.809999942779541)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCCC(N5CCc6c(cccc6-c6cccnc6)C5)C4)ncn3)[nH]c2cc1Cl
InChIKey: YBSRGQCJZVKVHS-KEASEGHRSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP assessed as angiotensin 3 cleavage after 8 mins by LC/MS analysis
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 625.61, ALogP 7.09, HBA 7, HBD 1, PSA 77.07, QED 0.22
Compound (SMILES): C[C@H](Nc1cc(N2CCCC(C(C)(C)O)C2)ncn1)c1ccc(Cl)cc1
InChIKey: MHZCCOSHJBQIHU-LBAUFKAWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP assessed as angiotensin 3 cleavage after 8 mins by LC/MS analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.92, ALogP 4.29, HBA 5, HBD 2, PSA 61.28, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N(C)c1cc(N2CCCC(C(C)(C)O)C2)ncn1
InChIKey: FBTDIZNMTYEIBL-MYJWUSKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.94, ALogP 4.31, HBA 5, HBD 1, PSA 52.49, QED 0.83
Compound (SMILES): CC(=O)c1cc(-c2ccccn2)c2ccccn12
InChIKey: WOSGOHDUUBVSBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His-6 tagged BRD3-RD12 interaction precoupled with biotinylated tetra-acetylated histone H4 expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.27, ALogP 3.2, HBA 3, HBD 0, PSA 34.37, QED 0.64
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)cnc3c2)ccn1
InChIKey: RMPZMQHKGMSUFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 5.22, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)ccc3c2)ccn1
InChIKey: NEHBNDOQIMPXPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 5.82, HBA 5, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: FEGPUMZPRQGWFH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 467.52, ALogP 3.51, HBA 8, HBD 0, PSA 107.92, QED 0.64
Compound (SMILES): COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: WPDCHTSXOPUOII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 479.56, ALogP 2.72, HBA 10, HBD 1, PSA 132.84, QED 0.63
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: DWVJASHDNJMDNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.54, ALogP 5.34, HBA 7, HBD 1, PSA 88.69, QED 0.38
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12
InChIKey: DFFVLCZIIWJVNO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.5, ALogP 4.72, HBA 4, HBD 4, PSA 111.8, QED 0.37
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human full length CK1delta1 (2 to 415 residues) using PLSRTLpSVASLPGL as substrate after 2 hrs by kinase-glo assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: BJBOAPYAMPEKGS-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.62, ALogP 2.57, HBA 10, HBD 1, PSA 127.76, QED 0.41
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
InChIKey: NQNTUCLHZLYJJD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.56, ALogP 1.79, HBA 9, HBD 1, PSA 100.88, QED 0.45
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: YKSPNNYIWLFVCY-JQYIIUTOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetidine from human Erg
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 503.57, ALogP 3.76, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.CS(=O)(=O)O
InChIKey: SOUKAJZEGIHVAV-VXBHWDOESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2-mediated intracellular calcium mobilization by cell based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: QOSMEMHKXNNIGG-SSEXGKCCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 639.83, ALogP 4.07, HBA 6, HBD 0, PSA 95.07, QED 0.37
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CCNCC4)nc32)c1
InChIKey: OZAALIWIRMBCOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.39, ALogP 3.13, HBA 7, HBD 2, PSA 76.89, QED 0.69
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NC4CCNCC4)nc32)c1
InChIKey: KRZFOHDWKJHXLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.36, ALogP 2.88, HBA 7, HBD 2, PSA 76.89, QED 0.73
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NC4CC5(CCNCC5)C4)nc32)c1
InChIKey: NRHBVVQSMCFGOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 418.42, ALogP 3.66, HBA 7, HBD 2, PSA 76.89, QED 0.67
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CC5(CCNCC5)C4)nc32)c1
InChIKey: GUNWLRDFSJIUEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 432.45, ALogP 3.91, HBA 7, HBD 2, PSA 76.89, QED 0.64
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: YOXRHHNVUJXJFA-AULYBMBSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.37, ALogP 3.43, HBA 7, HBD 2, PSA 85.09, QED 0.71
Compound (SMILES): O[C@H]1CC[C@@H](Nc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: YOXRHHNVUJXJFA-BJHJDKERSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.37, ALogP 3.43, HBA 7, HBD 2, PSA 85.09, QED 0.71
Compound (SMILES): CN(C)c1cccc(-n2nnc3ccc(NCC4CCNCC4)nc32)c1
InChIKey: NFMGQYVXXDIVFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.46, ALogP 2.29, HBA 7, HBD 2, PSA 70.9, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-n2nnc3ccc(NCC4CC5(CCNCC5)C4)nc32)c1
InChIKey: XSOGQUXEVBPTQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 416.45, ALogP 4.03, HBA 6, HBD 2, PSA 67.66, QED 0.67
Compound (SMILES): FC(F)(F)c1cccc(-n2nnc3ccc(NC4CC5(CCNCC5)C4)nc32)c1
InChIKey: UWWMNBSTTVYINO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.42, ALogP 3.78, HBA 6, HBD 2, PSA 67.66, QED 0.7
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.O=S(=O)(O)O
InChIKey: SWWUERNOFRFXQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD phosphorylation at S112 in absense of serum
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.41, ALogP 3.13, HBA 8, HBD 2, PSA 86.12, QED 0.63