lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): C=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-HNNXBMFYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity against human recombinant 5-HT6 receptor expressed in CHOK1 cells assessed as reduction in serotonin-induced increase in intracellular Ca2+ levels by aequorin based radiometric and luminescence plate counting method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): C=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in CHOK1 cells assessed as calcium mobilization by radiometric and luminescence plate counting method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): C=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-HNNXBMFYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Allosteric modulatory activity at FLAG-tagged wild type human cytomegalovirus US28 receptor expressed in HEK293T cells by PathDetectElk1 assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 26854.5 nM (pChEMBL 4.570000171661377)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Allosteric modulatory activity at FLAG-tagged wild type human cytomegalovirus US28 receptor expressed in HEK293T cells by PathDetectElk1 assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: G protein-coupled receptor (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: Q9IP65
Assay: Allosteric modulatory activity at FLAG-tagged human cytomegalovirus US28 receptor delta300 mutant expressed in HEK293T cells by PathDetectElk1 assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: G protein-coupled receptor (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: Q9IP65
Assay: Allosteric modulatory activity at FLAG-tagged human cytomegalovirus US28 receptor delta300 mutant expressed in HEK293T cells by PathDetectElk1 assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as inhibition of 5-CT-induced cAMP production preincubated for 15 mins followed by 5-CT addition measured after 15 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]-LSD from rat 5-Ht6 receptor expressed in HEK cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]-LSD from recombinant rat 5-Ht6 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]-5HT from recombinant rat 5-Ht6 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1-mediated rhodamine 123 efflux in mouse L5178 cells expressing human MDR1 after 20 mins by FACS analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of recombinant human DYRK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-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 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81