lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12
InChIKey: SZPIPPMFXMBRHQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.34, ALogP 4.4, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): Brc1cc2[nH]cnc2c2ccccc12
InChIKey: NOQABCGGRDYROW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 247.1, ALogP 3.48, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cc1ccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)cc1C
InChIKey: OZDDDLNVCYJDSU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.37, ALogP 2.78, HBA 7, HBD 2, PSA 97.87, QED 0.55
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: CJIAWTKLSNTXKY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 472.35, ALogP 3.62, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3ccc(C)nc32)cc1
InChIKey: DPPVPKQLZIJFAK-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 382.46, ALogP 4.6, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)NCc1ccco1)(C3)C2
InChIKey: TZSTVOFUJBCRMP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.4, ALogP 3.89, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIKey: QFVDRXOYYUEFBE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 322.37, ALogP 2.84, HBA 6, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OCC(N)=O
InChIKey: YLVGLEJXVAWWSD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.92, ALogP 2.02, HBA 5, HBD 1, PSA 92.94, QED 0.77
Compound (SMILES): CCOc1cc(-c2ccccc2)nc(N)n1
InChIKey: YPEHVZHWDUELGC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.26, ALogP 2.12, HBA 4, HBD 1, PSA 61.03, QED 0.85
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cc(OC)c1O
InChIKey: SPAHJMQYMCWDQT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.52, ALogP 2.79, HBA 6, HBD 2, PSA 65.4, QED 0.71
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1
InChIKey: FWAKBTOSPQMBMW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.47, ALogP 5.63, HBA 5, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccccc1NCc1ccc(O)c2ncccc12
InChIKey: OZOHLTIUFJTDOA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: MALDI-TOF-MS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 295.3, ALogP 3.46, HBA 5, HBD 2, PSA 88.29, QED 0.57
Compound (SMILES): C=CCN(C(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCN(CC)CC)c1ccccc1
InChIKey: DMCSIGZFIGEEOE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.7, ALogP 5.26, HBA 7, HBD 0, PSA 58.44, QED 0.16
Compound (SMILES): Cc1ccc(OCc2nc(-c3ccccc3)no2)cc1
InChIKey: QXOWFMYRZSTHIB-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 266.3, ALogP 3.62, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1CSc1nc[nH]n1
InChIKey: KGSNCWBNHYYEEA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.73, ALogP 2.76, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: CCSWDIGVNQVIAF-STQMWFEESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 386.45, ALogP 2.36, HBA 5, HBD 3, PSA 113.18, QED 0.66
Compound (SMILES): COC(=O)c1ccc(NC(S)=NCCc2ccccc2)cc1
InChIKey: UFNDIDOQBVAAOI-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 314.41, ALogP 3.41, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCCCC(Sc2nnc3ccccn23)C1=O
InChIKey: OHAQDWUKBFBCMX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.44, ALogP 3.18, HBA 6, HBD 0, PSA 67.57, QED 0.65
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(C(=O)NCc2ccco2)c1
InChIKey: BPKBIZIKUJPWKX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.39, ALogP 3.58, HBA 3, HBD 2, PSA 71.34, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1OC
InChIKey: RYSZSZLUHCUXBY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.37, ALogP 1.33, HBA 5, HBD 1, PSA 93.14, QED 0.88
Compound (SMILES): CCOC(=O)Cn1c2c(c(=N)c3c1CCC3)CCCC2.Cl
InChIKey: QPMUCXCFCOOIMW-UHFFFAOYSA-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 274.36, ALogP 1.9, HBA 4, HBD 1, PSA 55.08, QED 0.86
Compound (SMILES): Oc1nc(CSc2ncc(C(F)(F)F)cc2Cl)nc2ccccc12
InChIKey: RWBLJAAIOZWPLG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.77, ALogP 4.69, HBA 5, HBD 1, PSA 58.9, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIKey: OOSDYDWRZUIMAM-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 469.61, ALogP 4.09, HBA 5, HBD 1, PSA 80.64, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@@]2(C)[C@@H]3C[C@H]3CC(C)=CC(=O)[C@H]32)C1
InChIKey: XQNWOIOMJJWHCN-MELUEOGRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.57, ALogP 4.9, HBA 4, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): Cc1ccccc1Cn1nnc(-c2ccc3c(c2)OCO3)n1
InChIKey: KVJAVZWBOZIPEX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.31, ALogP 2.43, HBA 6, HBD 0, PSA 62.06, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1
InChIKey: GYWDOVOZYWBYQE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.83, ALogP 3.35, HBA 4, HBD 1, PSA 59.37, QED 0.9
Compound (SMILES): CC(O)CNCc1ccc(-c2ccccc2)cc1.Cl
InChIKey: VIXXIFOGGBKQTP-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 241.33, ALogP 2.82, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1
InChIKey: WPBDQJARBIKWJA-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 486.64, ALogP 2.94, HBA 6, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccccn1
InChIKey: MFJAQXJDYDHLQK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.26, ALogP 2.09, HBA 4, HBD 0, PSA 47.78, QED 0.65
Compound (SMILES): CC(C)c1ccccc1[S+]([O-])c1ccccc1C(C)(C)O
InChIKey: BNAGKGMIYANWAW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.44, ALogP 4.2, HBA 2, HBD 1, PSA 43.29, QED 0.86
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2n1
InChIKey: NNZZNPOTZHAVPJ-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 390.49, ALogP 4.79, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNc1cc(Cl)ccc1Cl
InChIKey: KTZRKQLDCOKQSJ-XFXZXTDPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.2, ALogP 4.6, HBA 4, HBD 1, PSA 59.31, QED 0.65
Compound (SMILES): O=C(CCSCCc1ccccn1)Nc1nccs1
InChIKey: NJEHTVBIWMOPAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.42, ALogP 2.84, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2)c1
InChIKey: BCEGJYQKOASYMN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.85, ALogP 2.36, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N)cc3)cc2)cc1
InChIKey: RPOHXHHHVSGUMN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 346.39, ALogP 3.36, HBA 4, HBD 4, PSA 110.24, QED 0.54
Compound (SMILES): NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1
InChIKey: XZPJCPAGHHRZNA-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 487.79, ALogP 4.02, HBA 4, HBD 4, PSA 96.25, QED 0.23
Compound (SMILES): CC(c1ccccc1)n1cc(C(=O)NCC2COc3ccccc3O2)nn1
InChIKey: IHWBXVFYMUQQNG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.4, ALogP 2.46, HBA 6, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCC(C)C)c1C
InChIKey: QBJUYEYUZBOEFG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.38, ALogP 2.15, HBA 4, HBD 2, PSA 88.26, QED 0.6
Compound (SMILES): CN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCCC1
InChIKey: DEXFJISESMYBQT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.19, ALogP 4.4, HBA 1, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCOc1ccccc1C(=O)NC1(C(F)(F)F)NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O
InChIKey: BOWCZKSHWOSLTL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.45, ALogP 2.89, HBA 6, HBD 2, PSA 106.2, QED 0.52
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cs1)N1CCc2ccccc21
InChIKey: NWPOPFMCLDSXNA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.48, ALogP 4.49, HBA 4, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)C(=O)NCCc2sc(-c3ccc(C)cc3)nc2C)cc1
InChIKey: FIDBUYLGBHHGDQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 407.54, ALogP 4.29, HBA 4, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(NCc2cccs2)n1
InChIKey: MAGRYKCIBXUZJH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.35, ALogP 4.84, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): COc1cc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc(OC)c1OC
InChIKey: PEMKGCRKBZTUIW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 370.45, ALogP 4.45, HBA 5, HBD 0, PSA 53.99, QED 0.59
Compound (SMILES): O=C1NC(=O)C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N1
InChIKey: NRVIVRCXGQOXFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.37, ALogP -1.16, HBA 8, HBD 3, PSA 146.27, QED 0.56
Compound (SMILES): c1ccc(CNc2c3ccccc3nc3ccccc23)cc1
InChIKey: BCTFNTVNBAELQN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 284.36, ALogP 5, HBA 2, HBD 1, PSA 24.92, QED 0.54
Compound (SMILES): CN1CCN(NC(=O)c2ccc(F)cc2)CC1
InChIKey: KFYULSKYCTVXKZ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 237.28, ALogP 0.72, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): c1ccc2c(c1)CSc1ccccc1C2C1=NCCN1
InChIKey: HBQNDKWJHWTOSZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.4, ALogP 3.43, HBA 3, HBD 1, PSA 24.39, QED 0.87
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cccnc2)CC1
InChIKey: IHUOTJBOWFHOIJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.31, ALogP 1.5, HBA 4, HBD 0, PSA 59.5, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(N)=O
InChIKey: KSEPAOQMIFTJJQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.36, ALogP 0.75, HBA 8, HBD 2, PSA 137.51, QED 0.51
Compound (SMILES): Cc1nc(C(=O)NCC(=O)c2ccc(Cl)cc2)c(C(F)(F)F)o1
InChIKey: ZTHCGDLNAGHYDK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.69, ALogP 3.27, HBA 4, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1.[Br-]
InChIKey: SEGYZQUVCZNDCB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.36, ALogP 3.18, HBA 3, HBD 1, PSA 76.12, QED 0.44
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)NCC2CCCO2)c1C
InChIKey: LIJQHSZILWQQSS-XDHOZWIPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.46, ALogP 3.6, HBA 4, HBD 1, PSA 67.05, QED 0.65
Compound (SMILES): CCCn1c(S)nc2ccc(C(F)(F)F)cc21
InChIKey: WQJPVWAGTNRUIJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.28, ALogP 3.75, HBA 3, HBD 1, PSA 17.82, QED 0.81
Compound (SMILES): CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C
InChIKey: XXXOYUVSIGWHMG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.4, ALogP 1.3, HBA 7, HBD 1, PSA 73.85, QED 0.87
Compound (SMILES): CC1CCN(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c(=O)c3ccccc23)CC1
InChIKey: HLTXIIHBCGXWDF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.53, ALogP 3.2, HBA 5, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(C2CC2)on1
InChIKey: VGYOISGUWZRGGA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.26, ALogP 2.53, HBA 5, HBD 1, PSA 73.59, QED 0.93
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Cl)c1
InChIKey: PCAUXQNXCAPRIA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.79, ALogP 3.2, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC1(C)NC(=O)N(CCCOc2ccccc2Br)C1=O
InChIKey: AYWWSTBXFYYPPF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.21, ALogP 2.55, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): COc1ccc2nc3cccc(OC)c3nc2c1
InChIKey: CXHKQNZBSNIFHR-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 240.26, ALogP 2.8, HBA 4, HBD 0, PSA 44.24, QED 0.65
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2ccc(OC)c(OC)c2)cc1Cl
InChIKey: OULDJIDCKIRPOE-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 366.8, ALogP 4.02, HBA 5, HBD 2, PSA 78.05, QED 0.81
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)c1
InChIKey: ZWOPTFYRXIIHSB-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 359.39, ALogP 4.54, HBA 5, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/NCc3ccccn3)c3ccccc3C2=O)cc1C
InChIKey: RJJYJQZAWSESAG-PXLXIMEGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.45, ALogP 4.02, HBA 4, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): Cc1cc(OCCCN2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: OQUJAKPDNGJVMB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.47, ALogP 3.49, HBA 5, HBD 0, PSA 58.85, QED 0.4
Compound (SMILES): CC(=O)c1ccc2c3c(ccc(O)c13)CC2
InChIKey: WKQXQXDJRLCOTQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.25, ALogP 2.85, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cnnc1N
InChIKey: BDBXBPBTMYPAIP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.11, ALogP 2.36, HBA 4, HBD 1, PSA 75.59, QED 0.87
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl
InChIKey: NOGYZJNQIMELLM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.84, ALogP 2.46, HBA 7, HBD 1, PSA 100.16, QED 0.73
Compound (SMILES): COc1ccc(CCN2C(=O)CC(NNC(=O)c3ccc(F)cc3)C2=O)cc1OC
InChIKey: YWWVFAAEYGOGKX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 415.42, ALogP 1.45, HBA 6, HBD 2, PSA 96.97, QED 0.5
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: KKNWITJNLWIOQD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.5, ALogP 3.98, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: ORQLUQDNOVETCR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 519.02, ALogP 3.5, HBA 7, HBD 0, PSA 96.19, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N(C)C)c3c2)c1
InChIKey: CWAHEBLFACFUBY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)Nc1ccccc1S2
InChIKey: TZCBPVYEETWLEX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.36, ALogP 4.46, HBA 4, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: RLZHKQMAERGBMN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 457.51, ALogP 1.72, HBA 6, HBD 1, PSA 113.09, QED 0.63
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1
InChIKey: QGFQXIFFVOORDZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.5, ALogP 3.76, HBA 7, HBD 1, PSA 80.49, QED 0.59
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1ccc(O)cc1
InChIKey: RYTNSJKGXXJLDT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.24, ALogP 0.34, HBA 4, HBD 3, PSA 94.03, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(OC(C)=O)cc2)nc1C
InChIKey: JKMRBUYXTDCEQD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.38, ALogP 2.81, HBA 7, HBD 1, PSA 94.59, QED 0.66
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccc(Cl)c1
InChIKey: QKYJCICPUCVLKV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.79, ALogP 3.84, HBA 3, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1
InChIKey: DQAGVSGTKVEBBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.32, ALogP 2.4, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO
InChIKey: MNYLSMIPGVQKBP-UMEGOILYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 445.56, ALogP 3.96, HBA 6, HBD 1, PSA 77.46, QED 0.68
Compound (SMILES): Cc1cccc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c1
InChIKey: MWSZKVGNCOPHEV-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 318.76, ALogP 2.89, HBA 4, HBD 1, PSA 73.91, QED 0.4
Compound (SMILES): CCOC(=O)CSCC(=O)Nc1cc(C)ccc1C
InChIKey: YZVUBONXVHNLNP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.38, ALogP 2.54, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCOCC1
InChIKey: NHNVDTFKTKGEEU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.87, ALogP 4.1, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)CCn2cnc3ccccc3c2=O)cc1
InChIKey: DMSCEURTWVWJIN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.38, ALogP 2.41, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIKey: NJHQOVCHTNOTSL-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 398.94, ALogP 3.71, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)N(CCC#N)c2ccc(C)cc2)cc1
InChIKey: CDBNBJUUIFAKTR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 3.99, HBA 4, HBD 1, PSA 73.2, QED 0.75
Compound (SMILES): COc1cc(CNCCc2ccc3c(c2)OCO3)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: YNLFKFPEUHMURM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.4, ALogP 2.77, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: LAUOUSAZTZOGMR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.32, ALogP 5.34, HBA 4, HBD 1, PSA 54.71, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3ccc4ccc(C)nc4c3[nH]2)CC1
InChIKey: PXSWIBDXZBMHMW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.48, ALogP 4, HBA 4, HBD 1, PSA 61.46, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(OCC)cc3)C2=O)cc1
InChIKey: MYVJHZSNQHDWSO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 547.63, ALogP 5.25, HBA 8, HBD 1, PSA 98.69, QED 0.22
Compound (SMILES): Oc1nc2c(s1)C=Nc1ccccc1N2
InChIKey: FQVPUUQTGFAENE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 217.25, ALogP 2.66, HBA 5, HBD 2, PSA 57.51, QED 0.61