lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human secreted carbonic anhydrase 4 measured by CO2 hydration reaction assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Affinity against 5-hydroxytryptamine 7 receptor
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in mouse C2C12 cells cotransfected with GRE/ARE reporter plasmid assessed as receptor transactivation after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of Astrosclera willeyana recombinant GST-tagged astrosclerin 3 expressed in Escherichia coli BL21-DE3-RIPL cells preincubated for 15 mins measured for 10 to 100 secs by stopped flow CO2 hydration assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Affinity against Dopamine receptor D1
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-methyltrienolone from progesterone receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydration assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against Dopamine receptor D2
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (NIBR assay) measured by Hamamatsu Functional Drug Screening System
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from mineralocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity against Dopamine receptor D3
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from glucocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity against Dopamine receptor D4.4
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 3031 nM (pChEMBL 5.519999980926514)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Affinity against Corticotropin releasing factor receptor 1
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at GAL4 DNA-binding domain fused androgen receptor (unknown origin) ligand binding domain expressed in UAS-bla GripTite 293 cells assessed as beta-lactamase transcriptional activation by FRET-based GeneBLAzer assay
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-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 = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Competitive displacement of [3H]R1881 from human AR-LBD expressed in LNCaP cells incubated for 24 hrs by scintillation counting method based radioligand competitive binding assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-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 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of Androgen receptor (unknown origin)
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit skeletal muscle microsomes FITC-labelled SERCA1a incubated for 1 hr by fluorescence spectrophotometric method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR-activated current by whole cell patch clamp electrophysiology
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells cotransfected with GFP assessed as reduction in ADPR-induced current by whole cell patch-clamp method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of FLAG-tagged mouse TRPM7 transfected in HEK293 cells assessed as inhibition of channel-mediated Mn2+ influx incubated for ~15 mins and measured for 90 secs by Fura-2-dye based fluorescence analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 μL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (−70-230 mP) and a Z′ factor in the range of 0.57-0.78 (FIGS. 4A and 4B). "Hits" were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate).
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73