lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOWMKBFJCNLRTC-XWXSNNQWSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: LPMOTUSFDTTWJL-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCNCCO
InChIKey: VQCDZFWRGXFUMS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit autophosphorylation in intact cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 501.63, ALogP 6.04, HBA 7, HBD 3, PSA 84.87, QED 0.22
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]cnc2c1
InChIKey: CGVCBANYMPJILL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 24459 nM (pChEMBL 4.610000133514404)
Descriptors: MW 222.25, ALogP 2.79, HBA 2, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-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 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: NSQSYMQZJMZXRY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 238.29, ALogP 3.45, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): N/C(S)=N/CCC[C@@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-SCSAIBSYSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): c1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: XATKRQREMKIRLA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His6-tagged ROR gamma ligand binding domain (residues 262 to 507) expressed in Escherichia coli BL21 (DE3) cells assessed as increase in recruitment of coactivator peptide by AlphaScreen biochemical assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphavbeta3 by surface plasmon resonance method
Measurement: Kd = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCNCCO
InChIKey: VQCDZFWRGXFUMS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-receptor autophosphorylation in intact cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 6.04, HBA 7, HBD 3, PSA 84.87, QED 0.22
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-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 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): N/C(S)=N/CCC[C@@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-SCSAIBSYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): c1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: XATKRQREMKIRLA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of human HMGCR-dCat-ELuc degradation expressed in HEK293 cells assessed as reduction in luciferase activity after 4 hrs by luciferase reporter assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCNCCO
InChIKey: VQCDZFWRGXFUMS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-receptor 1 autophosphorylation in intact cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 6.04, HBA 7, HBD 3, PSA 84.87, QED 0.22
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 36029 nM (pChEMBL 4.440000057220459)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): c1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: XATKRQREMKIRLA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activation of GAL4 fused human LXR beta expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Binding affinity to human OSBP
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCNCCO
InChIKey: VQCDZFWRGXFUMS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation of in intact cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 6.04, HBA 7, HBD 3, PSA 84.87, QED 0.22
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Binding affinity to human ORP4
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-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 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64577 nM (pChEMBL 4.190000057220459)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Mixed inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-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 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 93141 nM (pChEMBL 4.03000020980835)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 15570 nM (pChEMBL 4.809999942779541)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-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 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-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 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-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 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-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 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 29320 nM (pChEMBL 4.53000020980835)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-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 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 12728 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  78300 nM (pChEMBL 4.105999946594238)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35