lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: MXGAKTKGEOCUSX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C(C)C)ccc1F
InChIKey: MJIIDESAXYMCEX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1(KCNK3) -selectivity assay against TASK3(KCNK9): Automated Electrophysiology.   (Class of assay: confirmatory) 
Measurement: IC50  710 nM (pChEMBL 6.14900016784668)
Descriptors: MW 406.46, ALogP 5.46, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CN(C)c1ccc(C=O)cc1
InChIKey: BGNGWHSBYQYVRX-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 149.19, ALogP 1.57, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)c1
InChIKey: QVDJTEHMKDLCFJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 383.92, ALogP 4.7, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: PZZKJZYWFMWDJO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  222 nM (pChEMBL 6.6539998054504395)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): C=C1Nc2cc(-c3ccc(Cl)cc3)nn2C(NCCN(C)C)=C1C
InChIKey: HYXCHUSYVQQMBQ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 31630 nM (pChEMBL 4.5)
Descriptors: MW 343.86, ALogP 3.48, HBA 5, HBD 2, PSA 45.12, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: QVADGDGGPKULIY-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  1410 nM (pChEMBL 5.85099983215332)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1
InChIKey: XXYGTCZJJLTAGH-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine in mouse L Wnt3A cells co-cultured with HEK293 cells after 48 hrs by Super-top flash reporter gene assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 396.45, ALogP 3.79, HBA 6, HBD 1, PSA 93.55, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)c1
InChIKey: ZUSOJHCYWNWOHQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.46, ALogP 4.57, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](O)[C@H](N)CCCCCCCCl
InChIKey: QYOGCHNVZHLFTR-RYWAYVEBSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: PubChem BioAssay. MLPCN ERAP2 Measured in Biochemical System Using Plate Reader - 7016-02_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 615.17, ALogP 1.12, HBA 8, HBD 7, PSA 202.52, QED 0.08
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2ccccc2)nc(C)n1
InChIKey: KHNANIUNOIDHDH-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 284.36, ALogP 2.88, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
InChIKey: XTKLTGBKIDQGQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.43, ALogP 4.26, HBA 5, HBD 1, PSA 67.59, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC(C)Cc2ccccn2)cc1OC1CCN(C(C)C)CC1
InChIKey: FHLVOZBERTUZSC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 411.55, ALogP 3.7, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): COC(=O)c1cc(Cl)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: GRLXORJUIODJLW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  159 nM (pChEMBL 6.798999786376953)
Descriptors: MW 351.88, ALogP 3.41, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CC(=NNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1cccc2ccccc12
InChIKey: GXYKUBCLNXLDAO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 533.7, ALogP 7.02, HBA 6, HBD 1, PSA 72.17, QED 0.14
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: AVZCPICCWKMZDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (880 to 1401 residues) (unknown origin) using H3 ( 21 to 44 residues) K27me3 as substrate preincubated for 15 min followed by substrate addition measured after 15 mins by FDH-coupled demethylase assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): Clc1ccc2c(Nc3ccc4c(c3)OCO4)ccnc2c1
InChIKey: UWSPBYIZLDIQHB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.73, ALogP 4.36, HBA 4, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2cccc(F)c2)ncn1
InChIKey: ZGMMFIVBWLMADB-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 288.33, ALogP 2.71, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(CNC2CCCCC2)CC1
InChIKey: KYIARVHKBVXESL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 410.36, ALogP 3.77, HBA 5, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)cc1
InChIKey: SUGHDBQKQHRRIZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): COCCN(C(=O)N1CCN(c2ccccc2C)CC1)c1ccc(OC)cc1
InChIKey: ZEHRRFGFKCHHCB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  29290 nM (pChEMBL 4.5329999923706055)
Descriptors: MW 383.49, ALogP 3.4, HBA 4, HBD 0, PSA 45.25, QED 0.77
Compound (SMILES): CCN(C(=O)N1CCN(c2ccccc2C)CC1)c1ccc(OC)cc1
InChIKey: GYDZXTDZPCJSEO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  8810 nM (pChEMBL 5.054999828338623)
Descriptors: MW 353.47, ALogP 3.77, HBA 3, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3[nH]c(=O)oc3c2)CC1
InChIKey: ZZAUOFGQYHOMJV-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Insulin reductase assay: Insulin reductase assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 3.74, HBA 6, HBD 1, PSA 84.77, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: CARYSSCEHMYPQM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 430.38, ALogP 5.1, HBA 4, HBD 2, PSA 76.66, QED 0.57
Compound (SMILES): CN(C)c1cc(NC(=O)c2cccc(C#N)c2)ncn1
InChIKey: IVEAIPXOVLQROR-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 267.29, ALogP 1.67, HBA 5, HBD 1, PSA 81.91, QED 0.91
Compound (SMILES): O=C(CCNC(=O)c1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCCc2ccccc21
InChIKey: DUWZLKSJDBFXQH-MRXNPFEDSA-N
Target: Envelope protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q78116
Assay: PubChem BioAssay. Dose response of compounds that promote myeloid differentiation with U937 cells with SAR compounds, set1.   (Class of assay: confirmatory) 
Measurement: EC50  4410 nM (pChEMBL 5.355999946594238)
Descriptors: MW 402.4, ALogP 3.32, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c1
InChIKey: ICGUNWJVOUCAAB-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(CCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21
InChIKey: VUPODUAAOCEPJS-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.3, ALogP 4.31, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): O=C1C=CC(=O)N1c1cccc([N+](=O)[O-])c1
InChIKey: CJENYVWFVWQVPS-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: High-Throughput Screening Assay: To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleavage of the chromogenic peptide. In addition, the NINDS II library of 1040 compounds (MicroSource Discovery) was screened to identify hepsin inhibitors among established drugs and known bioactive molecules. Screens were performed in a 96-well format at a final compound concentration of 2 uM. To minimize false positives, positions 1 and 12 of each row contained DMSO/buffer controls. As a measure of reproducibility, the Z' score for this assay was 0.78 (Zhang et al., 1999 J Biomol Screen 4:67).
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 218.17, ALogP 1.02, HBA 4, HBD 0, PSA 80.52, QED 0.42
Compound (SMILES): CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPYHLSBUTAPNGT-BKWLFHPQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.58, ALogP 5.87, HBA 3, HBD 0, PSA 43.37, QED 0.57
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc2ccccc2c1
InChIKey: DVSYEJYCSOPZQR-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 332.41, ALogP 3.87, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: RZVZPWRRYRPMHD-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2.Cl
InChIKey: LUWHVONVCYWRMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat whole brain after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1ccccc1Nc1nc(NCCCO)c2ccccc2n1
InChIKey: WNIKCXFVAWEQAC-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as inhibition of DNA pairing using [32P]-ssDNA by measuring D-loop formation incubated for 15 mins by gel electrophoresis method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 324.38, ALogP 3.18, HBA 6, HBD 3, PSA 79.3, QED 0.58
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1O
InChIKey: PWZFZUPDBHKSKN-CXUHLZMHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.3, ALogP 2.72, HBA 5, HBD 3, PSA 82.53, QED 0.51
Compound (SMILES): CCOc1ccc(/C=N/Nc2nc(O)nnc2C)cc1OC
InChIKey: JMVYTEPRPHUMBV-OVCLIPMQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.32, ALogP 1.74, HBA 8, HBD 2, PSA 101.75, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)COc2cccc3cccnc23)c1O
InChIKey: RELQHVHMZJVWMT-SRZZPIQSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.36, ALogP 2.48, HBA 6, HBD 2, PSA 93.04, QED 0.53
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N/Cc1ccc(Cl)cc1
InChIKey: BJXKLMRSJJNUKT-JXAWBTAJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.73, ALogP 3.8, HBA 5, HBD 1, PSA 88.87, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/c2cccnc2N)cc1
InChIKey: HMJBDTRTYHHRMW-CXUHLZMHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 211.27, ALogP 2.72, HBA 3, HBD 1, PSA 51.27, QED 0.78
Compound (SMILES): CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)Cn1nc(C)cc1C
InChIKey: JCDHVSCUADTDLR-ZNGUSHDYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.46, ALogP 3.83, HBA 4, HBD 1, PSA 59.28, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1O
InChIKey: PQVJKQYWNAZHTI-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.38
Compound (SMILES): COc1ccc(-c2cnnc(N/N=C/c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: GVPOKOHGGPVADM-RGVLZGJSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 365.39, ALogP 3.01, HBA 8, HBD 1, PSA 90.75, QED 0.51
Compound (SMILES): Cc1ccc2nc(N/N=C/c3ccccc3C#N)nc(-c3ccccc3)c2c1
InChIKey: YHDPPNLENUXOBE-MFKUBSTISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.42, ALogP 4.92, HBA 5, HBD 1, PSA 73.96, QED 0.41
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(Cl)cc2)cc1
InChIKey: PPIYTGBVCIRTTE-UDWIEESQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.87, ALogP 4.25, HBA 3, HBD 2, PSA 45.65, QED 0.48
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccc(Br)cc23)s1
InChIKey: IOHAKDQNILPXDV-SSDVNMTOSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.36, ALogP 5.26, HBA 4, HBD 1, PSA 54.35, QED 0.45
Compound (SMILES): S=C(NCc1ccco1)N/N=C/c1ccncc1
InChIKey: OKOBPJTYUCLJFY-OVCLIPMQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.32, ALogP 1.67, HBA 4, HBD 2, PSA 62.45, QED 0.5
Compound (SMILES): Cc1cccc(N/N=C2/COC(C)(C)CC2=O)c1
InChIKey: SJUABYXAEFHESU-VBKFSLOCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.31, ALogP 2.53, HBA 4, HBD 1, PSA 50.69, QED 0.82
Compound (SMILES): COc1ccc(CCCC(=O)N/N=C/c2cccc(OC)c2O)cc1C
InChIKey: JZIFMGQPPURAJR-FYJGNVAPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.42, ALogP 3.19, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)s1
InChIKey: XBQDVIQDNLZMQA-UFFVCSGVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.49, ALogP 2, HBA 11, HBD 2, PSA 140.35, QED 0.33
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cc(Br)ccc2O)c1O
InChIKey: AHNHIJJERWHYPR-NGYBGAFCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.2, ALogP 1.82, HBA 6, HBD 4, PSA 115.04, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccncc1
InChIKey: ZETJWUYSOZVRMV-CMHRUIPMSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 337.41, ALogP 3.18, HBA 7, HBD 1, PSA 65.19, QED 0.57
Compound (SMILES): Cc1ccc(/C(=N\O)c2oc3c(C)c4oc(=O)cc(C)c4cc3c2C)cc1
InChIKey: TTXHLRLFRMLKRI-FCDQGJHFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.4, ALogP 5, HBA 5, HBD 1, PSA 75.94, QED 0.24
Compound (SMILES): NC(=O)c1c(/N=C/c2cccs2)sc2c1CCCC2
InChIKey: VBXIGYKYWIVTLO-LZYBPNLTSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.41, ALogP 3.54, HBA 4, HBD 1, PSA 55.45, QED 0.86
Compound (SMILES): COc1cc(/C=N/NC(=O)/C(O)=C/C2=NC(C)(C)Cc3ccccc32)ccc1O
InChIKey: IZPROYOYIKIZTC-FASIFTCYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.44, ALogP 3.12, HBA 6, HBD 3, PSA 103.51, QED 0.31
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: CIFDXSAYRDRSGU-IWIPYMOSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.64, ALogP 3.68, HBA 6, HBD 2, PSA 87.96, QED 0.31
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccs1
InChIKey: QYIGWVSKOVPXJX-SDNWHVSQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.4, ALogP 2.76, HBA 4, HBD 1, PSA 58.53, QED 0.7
Compound (SMILES): N#C/C(=N\Nc1c(Cl)cccc1Cl)C(=O)NN
InChIKey: YHCVNWRRYQVTIU-VIZOYTHASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.1, ALogP 1.27, HBA 5, HBD 3, PSA 103.3, QED 0.33
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1
InChIKey: FZUBPXBVUFERKC-FYJGNVAPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.81, ALogP 3.4, HBA 3, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1O
InChIKey: QPSHUKGRWZETMY-UFWORHAWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.27, ALogP 3.77, HBA 6, HBD 2, PSA 96.99, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)N/N=C/c2ccoc2)c1
InChIKey: DFINPYZFMGDNEW-RIYZIHGNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.25, ALogP 2.35, HBA 3, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1C(F)(F)F
InChIKey: OJMMDJVOLZFCLW-JFLMPSFJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.54, ALogP 5.12, HBA 5, HBD 2, PSA 57.48, QED 0.31
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc2ccccc2nc1Cl
InChIKey: LQJZSQNIRIQIHA-DHRITJCHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.86, ALogP 4.6, HBA 4, HBD 2, PSA 66.38, QED 0.3
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1
InChIKey: CCASRPVWNMDLJA-OQLLNIDSSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.31, ALogP 2.85, HBA 4, HBD 1, PSA 50.17, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: BPIUHQAWACPABD-XNTDXEJSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.34, ALogP 2.22, HBA 5, HBD 1, PSA 101.67, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cccnc1
InChIKey: TWVCSGAIWZQENO-YBFXNURJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 339.36, ALogP 2.35, HBA 6, HBD 1, PSA 100.73, QED 0.51
Compound (SMILES): COc1cccc(C(=O)/C=C(\O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)c1
InChIKey: LZRBSHPJLNXOGA-WQRHYEAKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.43, ALogP 1.78, HBA 7, HBD 3, PSA 138.87, QED 0.35
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VAWYRLWHTOPCAN-FSJBWODESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.38, ALogP 2.98, HBA 8, HBD 1, PSA 133.02, QED 0.2
Compound (SMILES): CC1CCC/C(=N\Nc2ccc(Cl)c(C(=O)O)c2)C1
InChIKey: FWTUMAZCMBLXRM-MHWRWJLKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.76, ALogP 4.02, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): O=C(N/N=C/c1cccs1)C1CC(=O)N(c2ccccc2)C1
InChIKey: QWLKMIKMDIXLJB-LICLKQGHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 2.25, HBA 4, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: TYXAJBUJEACKIC-SZNVCQNNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 641.81, ALogP 7.1, HBA 9, HBD 0, PSA 91.71, QED 0.08
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(N)=S
InChIKey: XIBHORBWBCFLFL-KPSZGOFPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.77, ALogP 2.9, HBA 3, HBD 3, PSA 79.51, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2cnc(Cl)s2)cc1)c1ccncc1
InChIKey: UGCVCPZPXFXGRD-ZVBGSRNCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.84, ALogP 3.53, HBA 6, HBD 1, PSA 76.47, QED 0.53
Compound (SMILES): O=C(CN1CCCc2ccccc21)N/N=C/c1c(O)ccc2ccccc12
InChIKey: ODYAWFDSDTWYKZ-OEAKJJBVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.43, ALogP 3.45, HBA 4, HBD 2, PSA 64.93, QED 0.55
Compound (SMILES): Cc1cccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)c1
InChIKey: JEISUQHPNDMVPO-ZPHPHTNESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 2.78, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\O)c1O
InChIKey: XBDDCKSTOLCWJB-SILNSSARSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 3.38, HBA 5, HBD 3, PSA 85.94, QED 0.39
Compound (SMILES): CN1C(=O)/C(=C/c2ccco2)S/C1=N\c1ccc(N2CCOCC2)cc1
InChIKey: SDLRKEOANMGCQU-CJGMICOPSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.45, ALogP 3.35, HBA 6, HBD 0, PSA 58.28, QED 0.78
Compound (SMILES): Cc1ccc(C)c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIKey: PISRJCBGEZXYSZ-UDWIEESQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.35, ALogP 5.22, HBA 4, HBD 0, PSA 68.64, QED 0.38
Compound (SMILES): COc1ccc2nc(/N=C/c3cccc(OC)c3O)sc2c1
InChIKey: XTFDMVIAHXLDTE-RQZCQDPDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.37, ALogP 3.77, HBA 6, HBD 1, PSA 63.94, QED 0.74
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2cccc(OC)c2)n(C)c1C
InChIKey: LRGNZPRZUQBJIQ-MSUUIHNZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.4, ALogP 2.32, HBA 6, HBD 0, PSA 69.89, QED 0.8
Compound (SMILES): Cc1cc(O)nc(N/N=C/C=C/c2ccccc2)n1
InChIKey: PDBMAISMFGGOFJ-MSNJMMSUSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.29, ALogP 2.6, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=O)CN3CCOCC3)o2)cc1[N+](=O)[O-]
InChIKey: KOSIRPOFLSHMNW-YBFXNURJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.38, ALogP 1.95, HBA 7, HBD 1, PSA 110.21, QED 0.47
Compound (SMILES): CNC(=S)N/N=C/c1ccccc1OCC(=O)O
InChIKey: HTWFCXHKJZADAD-AWNIVKPZSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.31, ALogP 0.58, HBA 4, HBD 3, PSA 82.95, QED 0.41
Compound (SMILES): CN(C)/C=N/c1ncc2c3ccccc3n(CCN(C)C)c2c1C#N
InChIKey: YITHKOBKHNYAFH-LPYMAVHISA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.43, ALogP 2.84, HBA 5, HBD 0, PSA 60.45, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: VYBAMIRYGYKXLO-BRJLIKDPSA-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 529.12, ALogP 5.53, HBA 9, HBD 1, PSA 85.06, QED 0.17
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccncc1
InChIKey: XPVPRNSITMKBHS-CXUHLZMHSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 300.27, ALogP 1.52, HBA 6, HBD 1, PSA 106.72, QED 0.49
Compound (SMILES): C/C(=N\N(c1ccccc1)c1ccccc1)c1ccco1
InChIKey: UVFSEYWZFMXVGD-XDJHFCHBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.34, ALogP 4.84, HBA 3, HBD 0, PSA 28.74, QED 0.5
Compound (SMILES): CN(/N=C/c1ccc(O)cc1O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: UNVYPRQZSMDVIN-PCLIKHOPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.45, ALogP 4.69, HBA 6, HBD 2, PSA 81.84, QED 0.38
Compound (SMILES): Cn1ccc(C(=O)N/N=C/c2cccnc2)n1
InChIKey: BTAGRDZBRPUVJN-MDWZMJQESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.24, ALogP 0.58, HBA 5, HBD 1, PSA 72.17, QED 0.62
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: OZLVPDRQEMUIBD-GIDUJCDVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.18, ALogP 1.95, HBA 5, HBD 2, PSA 88.6, QED 0.64
Compound (SMILES): COc1ccc(/C=N/Nc2nonc2N)c(OC)c1
InChIKey: XVFAGIUJZJQTPJ-AWNIVKPZSA-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 = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.26, ALogP 1.11, HBA 8, HBD 2, PSA 107.79, QED 0.61
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O
InChIKey: CJSTXIHKKPOTLD-BMRADRMJSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.38, ALogP 2.86, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): O=C(CCn1cnc(-c2ccccc2)c1-c1ccccc1)N/N=C/c1ccc(O)cc1
InChIKey: LUDGLSGXQLBFOO-WPWMEQJKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.48, ALogP 4.46, HBA 5, HBD 2, PSA 79.51, QED 0.35