lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(NCC(=O)c2ccccc2)cc1
InChIKey: UGCZUTLGRZMATM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.77, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1Cl
InChIKey: BEGKFDPUBVELIU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.14, ALogP 3.65, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C
InChIKey: XVAKBFGFQSCBJZ-UYRXBGFRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.49, ALogP 4.96, HBA 5, HBD 2, PSA 100.03, QED 0.4
Compound (SMILES): CC(C)c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1
InChIKey: KDLVYURNHIOMKF-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.44, ALogP 4.26, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccccn3)sc2c1
InChIKey: LNDSTXMUPUPEEE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.33, ALogP 3.25, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1cccc(NC(S)=Nc2ccc(O)cc2)c1
InChIKey: QMAJUXRVBPSIHG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 274.35, ALogP 3.43, HBA 3, HBD 3, PSA 53.85, QED 0.46
Compound (SMILES): CC(C)Cc1nnc(NC(=O)Cc2cccs2)s1
InChIKey: SIILNOLGPIOEMP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.41, ALogP 2.98, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Oc1ccc(CN2CCc3ccccc3C2)c2cccnc12
InChIKey: ZCKNVVFRDNVGHS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.37, ALogP 3.5, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(C)cc3)c(=O)n2CC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: DGPFOYXAWRJZHK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.53, ALogP 4.28, HBA 7, HBD 1, PSA 83.72, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1
InChIKey: YPWDFHDOOAKSOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.31, ALogP 2.25, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1
InChIKey: QZVLALCHSFACLK-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 290.71, ALogP 3.68, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): F[B-](F)(F)F.O=[N+]([O-])c1ccc2[nH]c(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)nc2c1
InChIKey: BFEQAKYVJQLGNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.52, ALogP 6.75, HBA 3, HBD 1, PSA 75.7, QED 0.17
Compound (SMILES): O=C1SC(c2ccccc2)=C/C1=C\N1CCCCC1
InChIKey: OSXGYYAJBRUXAH-WYMLVPIESA-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  45890 nM (pChEMBL 4.3379998207092285)
Descriptors: MW 271.39, ALogP 3.67, HBA 3, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIKey: TXQVQPSKCVXJKG-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.56, ALogP 2.37, HBA 5, HBD 1, PSA 103.86, QED 0.68
Compound (SMILES): CCOC(=S)SCc1cn2ccc(C)cc2n1
InChIKey: YNJALGVTFFIBEX-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.39, ALogP 3.2, HBA 5, HBD 0, PSA 26.53, QED 0.8
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: ZATJMMZPGVDUOM-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity towards FOXM1 (unknown origin) measured by FRET assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 437.44, ALogP 6.02, HBA 5, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)cnn2c(N)c1-c1ccccc1
InChIKey: HOXLUNPGBHFNJP-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.36, ALogP 4.09, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cccc(Cl)c1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: YVPUHCJLDDRJSF-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54696 nM (pChEMBL 4.26200008392334)
Descriptors: MW 395.17, ALogP 4.84, HBA 5, HBD 2, PSA 80.09, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)o1
InChIKey: ZJSBTGFSUSSADM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.4, ALogP 3.13, HBA 5, HBD 1, PSA 96.69, QED 0.64
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: XTLXHMQPLGBQFX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.46, ALogP 0.57, HBA 9, HBD 0, PSA 96.94, QED 0.6
Compound (SMILES): c1ccc2c(SCc3cn4cccnc4n3)ncnc2c1
InChIKey: GEBZKWOJZFSOJI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.36, ALogP 2.96, HBA 6, HBD 0, PSA 55.97, QED 0.43
Compound (SMILES): C#CCSc1nsc(SCC#C)c1C#N
InChIKey: XWYJKRZSAPDODU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.37, ALogP 2.47, HBA 5, HBD 0, PSA 36.68, QED 0.61
Compound (SMILES): COc1cc(N=Nc2ccc3ccccc3c2)ccc1O
InChIKey: GROKUDWFNHFFSO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 278.31, ALogP 4.97, HBA 4, HBD 1, PSA 54.18, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2C/C=C/c2ccccc2)n(C)c1=O
InChIKey: JODZPCBJSRWBIJ-UXBLZVDNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.43, ALogP 2.35, HBA 8, HBD 1, PSA 86.99, QED 0.55
Compound (SMILES): CN1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIKey: JUTNPNBAQUDRSX-VAQFQWRASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.35, ALogP 2.46, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): CCCSc1nc(C)c(-c2csc(C(C#N)=C3CCCC3)n2)cc1C#N
InChIKey: WWRZBXNMCDMKHB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.54, ALogP 5.74, HBA 6, HBD 0, PSA 73.36, QED 0.49
Compound (SMILES): C[C@@]12CC[C@@H]3c4ccc(O)cc4C[C@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-DFYCQNRSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Nc1ccc(Nc2ccccc2N)cc1
InChIKey: DDLOISMWPUUWPL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 199.26, ALogP 2.59, HBA 3, HBD 3, PSA 64.07, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c3c(S)ncnc3c2c1
InChIKey: OPSQLIZRTSSPAW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 215.28, ALogP 2.71, HBA 3, HBD 2, PSA 41.57, QED 0.45
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)Nc3ccccc3)cc12
InChIKey: RKBOFHAWKFPLIT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.48, ALogP 3.94, HBA 4, HBD 2, PSA 60.5, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1
InChIKey: KYIWXQOFAPTVCE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 385.45, ALogP 4.05, HBA 6, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc([N+](=O)[O-])o1
InChIKey: GMFTUXQMPOLTIV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.3, ALogP 2.96, HBA 7, HBD 1, PSA 111.16, QED 0.58
Compound (SMILES): COc1ccccc1-c1cc(SC)c(C#N)c(=O)o1
InChIKey: OUQLNLLIMKLHQP-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 273.31, ALogP 2.91, HBA 5, HBD 0, PSA 63.23, QED 0.8
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1
InChIKey: QZTBVIHVLXPFAO-DGIAZZNKSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.55, ALogP 5.07, HBA 5, HBD 1, PSA 73.81, QED 0.7
Compound (SMILES): Cc1ccc(-n2ncc(N(C)C)c(Cl)c2=O)cc1
InChIKey: IOQRBNSNIRQGRR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.73, ALogP 2.26, HBA 4, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C(C#N)c3ccc(OC)cc3)C(c3ccccc3)C2)cc1
InChIKey: PQOONWXYKHRVJH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.48, ALogP 5.12, HBA 5, HBD 0, PSA 57.85, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1Sc1ccccc1
InChIKey: KOFSSDQVCBBJDO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.43, ALogP 5.02, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C(NNc1nc2cc3c(cc2s1)OCCO3)c1ccccc1
InChIKey: HXNFCTJDBFLZSH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.37, ALogP 2.82, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1
InChIKey: LCGMLPPGXVKXSO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.48, ALogP 4.23, HBA 6, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): CNC(=O)c1ccsc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: KTLTYOTVQCLRRK-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.85, ALogP 4.23, HBA 4, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1snc2sc(C(=O)c3ccc(Br)cc3)c(N)c12
InChIKey: IBGCCJPSMROWRG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.27, ALogP 4.24, HBA 5, HBD 1, PSA 55.98, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(N)nc3n2)cc1
InChIKey: WTAKILPHJPKHOL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.25, ALogP 2.4, HBA 6, HBD 1, PSA 78.33, QED 0.79
Compound (SMILES): CC(C)c1ccccc1OCC(=O)NC1CCCc2ccccc21
InChIKey: FTSMFYCOJXCORG-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. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.44, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): C=C(C)COc1ccc(-c2ncncc2Oc2ccc(OC)cc2)c(O)c1
InChIKey: UQGQNYXGFUXKHH-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.4, ALogP 4.61, HBA 6, HBD 1, PSA 73.7, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1nc(CSc2nnc(-c3ccoc3C)n2C)cs1
InChIKey: VIRDXNLHYXNDFQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.53, ALogP 5.18, HBA 8, HBD 1, PSA 68.77, QED 0.45
Compound (SMILES): CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)[O-].[K+]
InChIKey: QRSPJBLLJXVPDD-UHFFFAOYSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.48, ALogP 1.41, HBA 5, HBD 2, PSA 89.95, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NC3CCCC3)nc(=O)n1CC2
InChIKey: NHVLKUAKTVQGNU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.41, ALogP 2.84, HBA 6, HBD 1, PSA 65.38, QED 0.93
Compound (SMILES): COc1ccc(-c2cn3cccc(C)c3n2)cc1F
InChIKey: IZWGAOFKZCCRIH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.28, ALogP 3.46, HBA 3, HBD 0, PSA 26.53, QED 0.7
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccc(N(C)C)cc1
InChIKey: BBOIFOBVWJBYCF-PLOBCEGZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.42, ALogP 4.11, HBA 3, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)c3ccco3)nc2c1
InChIKey: IBUCBCPFBXTDRB-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 288.33, ALogP 3.14, HBA 5, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C.[I-]
InChIKey: NGIYPOKIAWXJRX-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced ERK activation after 20 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.45, ALogP 2.83, HBA 2, HBD 0, PSA 9.03, QED 0.4
Compound (SMILES): CCC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIKey: YIALPHXJRDVQMY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.37, ALogP 3.36, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCNC[C@H]1COc2ccccc2O1
InChIKey: BVMYCHKQPGEOSI-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.44, ALogP 2.13, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CYVFNDPUQJENIO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.56, ALogP 2.25, HBA 8, HBD 0, PSA 68.3, QED 0.44
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccco3)C(c3nnnn3Cc3ccccc3)C(C)C)cc2c1
InChIKey: FTDZEEOTGXGJBA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 498.59, ALogP 4.98, HBA 9, HBD 1, PSA 102.33, QED 0.29
Compound (SMILES): CCNC(=O)Oc1cccnc1O
InChIKey: CNLUJDWHUYJSJZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 182.18, ALogP 0.9, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): COCCn1c(SCc2csc(-c3ccccc3)n2)nc2ccccc21
InChIKey: JDIMXSHKKMKXJN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.53, ALogP 5.1, HBA 6, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): CN(C(S)=Nc1cccnc1)c1ccc(O)cc1
InChIKey: AWBXRVFGPFVWHD-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 259.33, ALogP 2.84, HBA 3, HBD 2, PSA 48.72, QED 0.5
Compound (SMILES): Nc1nc(-c2ccccc2)c(N=Nc2cccc3ccccc23)s1
InChIKey: QAEAFNVULNJJSX-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.42, ALogP 5.96, HBA 5, HBD 1, PSA 63.63, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIKey: NDVOXAWNJXIRLQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 3.2, HBA 5, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIKey: GWUVRBRWNNWQJC-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.3, ALogP 3.06, HBA 7, HBD 1, PSA 107.5, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIKey: ZMIJRDRLJCMQAQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.3, ALogP 2.15, HBA 6, HBD 0, PSA 83.47, QED 0.71
Compound (SMILES): CCN(CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O)Cc1ccccc1
InChIKey: PDUSSOKKNZJREL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 395.5, ALogP 3.11, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1
InChIKey: CIRAHSPFEYHGJN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 3635 nM (pChEMBL 5.440000057220459)
Descriptors: MW 337.36, ALogP 4, HBA 6, HBD 0, PSA 69.4, QED 0.41
Compound (SMILES): CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1
InChIKey: FEGNGDZLEHJWID-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.3, ALogP 2.3, HBA 5, HBD 1, PSA 107.19, QED 0.84
Compound (SMILES): CC(=O)/C=C/c1ccc2ccccc2n1
InChIKey: ZFAXBDTVRSPYNB-SOFGYWHQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 197.24, ALogP 2.84, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4ccncc4)sc3n2)cc1
InChIKey: BGCCAUJOMXNARX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.43, ALogP 4.03, HBA 6, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): CCOc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12
InChIKey: HLAKLRLRVLQHCS-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 478.56, ALogP 4.33, HBA 7, HBD 2, PSA 118.41, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: DMLJIAHPQUMYHG-UHFFFAOYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 338.39, ALogP 3.42, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): c1ccc2c(c1)ncn2-c1ncnc2sc3c(c12)CCCC3
InChIKey: RLVIUQSKHZTGPS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 306.39, ALogP 3.91, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21
InChIKey: PMPNTJQPLDGDLF-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 311.3, ALogP 1.6, HBA 6, HBD 3, PSA 104.45, QED 0.67
Compound (SMILES): COc1ccccc1N(C(=O)c1ccncc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: DGMQVHUOCGJJIA-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.46, ALogP 5.1, HBA 7, HBD 0, PSA 98.46, QED 0.31
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: WESYOALHBUWABX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.52, ALogP 4.41, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): CN1c2cccc3cccc(c23)N(C)C1(C)C
InChIKey: MWDXCMRAXBNEEH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.32, ALogP 3.46, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Cl)s1
InChIKey: VBGAHMPOZZJMQQ-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.73, ALogP 3.11, HBA 4, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)OC1c1ccc([N+](=O)[O-])s1
InChIKey: UUSQVTZBPLYRHV-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8653 nM (pChEMBL 5.059999942779541)
Descriptors: MW 317.33, ALogP 2.9, HBA 6, HBD 0, PSA 85.04, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3C)cs2)cc1
InChIKey: ZBUOKWBPHLPYTI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.63, ALogP 6.44, HBA 8, HBD 1, PSA 68.52, QED 0.28
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: ZYFRABZQNQSBDX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.46, ALogP 4.01, HBA 5, HBD 1, PSA 71.01, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)c1onc2c1CCCC2
InChIKey: MPGPWXWDJFDOQG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 256.3, ALogP 3.11, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CC(C)OC(=O)c1c2nc3ccccc3nc2n2c1nc(O)c1ccccc12
InChIKey: BWJIRZLGRWMLIW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 372.38, ALogP 3.85, HBA 7, HBD 1, PSA 89.61, QED 0.47
Compound (SMILES): COc1nc(C)ccc1-c1noc(-c2ccco2)n1
InChIKey: CWWOHKJSFMAKHS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.25, ALogP 2.71, HBA 6, HBD 0, PSA 74.18, QED 0.72
Compound (SMILES): Clc1ccc(Cn2cc(Br)cn2)cc1Cl
InChIKey: KDQPQDQNMAPJKZ-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 34430 nM (pChEMBL 4.460000038146973)
Descriptors: MW 305.99, ALogP 4, HBA 2, HBD 0, PSA 17.82, QED 0.82
Compound (SMILES): CN(CCc1ccccn1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: XJAFCMGMTBBHAW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.43, ALogP 2.66, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): COc1ccccc1Sc1nc(-c2ccccn2)ncc1OC
InChIKey: RULBLZKSANQWSB-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 7521 nM (pChEMBL 5.119999885559082)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 0, PSA 57.13, QED 0.67
Compound (SMILES): COc1ccc(-c2c(Oc3ccc(F)cc3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: LUHKAFLEPLFVGB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 6.18, HBA 4, HBD 0, PSA 50.75, QED 0.38
Compound (SMILES): COc1cnc(SCc2ccc(Cl)cc2Cl)nc1Cl
InChIKey: JOJHZHHIFKJCTJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.64, ALogP 4.74, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1O
InChIKey: IEFGICUUJSRKRW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.63, HBA 6, HBD 2, PSA 80.68, QED 0.66
Compound (SMILES): CCc1ccccc1NC(=O)COc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1
InChIKey: MUWWXLXICPSZEO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.47, ALogP 5.05, HBA 5, HBD 1, PSA 77.77, QED 0.44
Compound (SMILES): CCC(=O)Nc1cc(NC(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)ccc1C
InChIKey: KLLOSLZJSAZTJZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.58, ALogP 5.72, HBA 6, HBD 2, PSA 89.16, QED 0.29
Compound (SMILES): Cc1ccccc1CSCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIKey: OXHKEYROTNDRAM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.53, ALogP 4.19, HBA 5, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): Cc1ccc(C2=CC(c3ccc(N(C)C)cc3)n3nnnc3N2)cc1
InChIKey: IGPQRWQMGLHBLQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.41, ALogP 3.1, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2)CC1
InChIKey: BHOZQYCAEWBMCV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.42, ALogP 2.84, HBA 8, HBD 0, PSA 93.18, QED 0.47