lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/NC(=O)c2ccc(OC)cc2)cc1
InChIKey: YPHPYMAYNNCAPP-VAWYXSNFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.33, ALogP 3.1, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIKey: XNJNLZDHFVAXFI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.39, ALogP 2.82, HBA 4, HBD 1, PSA 53.01, QED 0.95
Compound (SMILES): CCN(CC)CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HEJGSXRNXDWMAH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(CSc1nnc(Cc2csc(Nc3cccc(Cl)c3)n2)o1)N1CCc2ccccc21
InChIKey: PUMFTEJGEDLSPY-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 484.01, ALogP 5.2, HBA 8, HBD 1, PSA 84.15, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncccc2C(=O)Oc2cccc([N+](=O)[O-])c2)cc1Cl
InChIKey: VYGOUDGUDJJEQV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.9, ALogP 4.9, HBA 7, HBD 1, PSA 111.43, QED 0.18
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1
InChIKey: HCSGRABLSNGLNO-WOJGMQOQSA-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 384.39, ALogP 2.81, HBA 5, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): O=C(Cn1cc(/C=C\[N+](=O)[O-])c2ccccc21)Nc1ccccc1
InChIKey: ADXBIMIKLYJREK-KHPPLWFESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.34, ALogP 3.53, HBA 4, HBD 1, PSA 77.17, QED 0.58
Compound (SMILES): O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: IAHTYMSKHYMGBZ-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.27, ALogP 5.2, HBA 5, HBD 1, PSA 85.13, QED 0.46
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccs4)c3)nc2c1
InChIKey: WAGOIPZKCCKUBO-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 393.49, ALogP 4.99, HBA 5, HBD 2, PSA 67.16, QED 0.48
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccccc3O)sc2c1
InChIKey: KVPJVNVLBXIDIP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.34, ALogP 3.26, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: XGZTTXGMRAOTBG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.53, ALogP 4.17, HBA 9, HBD 1, PSA 102.33, QED 0.32
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)c(N3CCC(C)CC3)nc12
InChIKey: WISICRYVALTLSE-SFQUDFHCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.57, ALogP 1.45, HBA 8, HBD 1, PSA 124.64, QED 0.53
Compound (SMILES): NC(=O)C1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)CC1
InChIKey: AZJYNEIYCBNRIT-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 411.38, ALogP 2.47, HBA 6, HBD 2, PSA 106.39, QED 0.81
Compound (SMILES): Cc1cccn2cc(-c3cc4ccccc4oc3=O)nc12
InChIKey: MYVGHDCBGHLCNI-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 276.3, ALogP 3.42, HBA 4, HBD 0, PSA 47.51, QED 0.5
Compound (SMILES): COc1ccc(-c2nc3nc(C)cc(C)n3n2)cc1
InChIKey: RPELWPYFWNZHOL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.29, ALogP 2.42, HBA 5, HBD 0, PSA 52.31, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1
InChIKey: MSDLVWHFAGWMGB-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.89, ALogP 4.54, HBA 5, HBD 1, PSA 65.9, QED 0.68
Compound (SMILES): CC(=O)c1nnn(-c2nc(N)nc(N(c3ccccc3)c3ccccc3)n2)c1C
InChIKey: BXKPXOLOHHWWCM-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 386.42, ALogP 3.02, HBA 9, HBD 1, PSA 115.71, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2)c2ccccc23)cc1
InChIKey: MNMDRPHWUXEJIT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.51, ALogP 4.47, HBA 7, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): CCCCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1
InChIKey: WLMHYGXRUWDIRC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.76, ALogP 2.69, HBA 6, HBD 3, PSA 96.95, QED 0.73
Compound (SMILES): COc1ccccc1-c1oc2ccccc2c(=O)c1OC
InChIKey: SJZIKJCJJAPNQI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1C(=O)N1CCCCC1
InChIKey: AHQKZBVUNTZNEQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.53, ALogP 5.68, HBA 5, HBD 1, PSA 67.35, QED 0.43
Compound (SMILES): CCNc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: MENNRQXMFWMWAH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 238.74, ALogP 3.9, HBA 3, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): COc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F.Cl
InChIKey: LATXOPPVWXDKFZ-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 431.31, ALogP 4.86, HBA 4, HBD 1, PSA 43.38, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: OONQICAXMKRCAH-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 335.41, ALogP 4.8, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): CCCCNC(=O)C1CCN(Cc2ccccn2)CC1
InChIKey: VGFUERGAVHEJSJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.4, ALogP 2.21, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)c1ccccc1
InChIKey: JHKAPHKPMPKZHG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.3, ALogP 2.69, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCOc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1
InChIKey: XFCAXJIYEYPZET-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 571.68, ALogP 5.99, HBA 9, HBD 3, PSA 129.28, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: GATFAFCOQKIUEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 325.78, ALogP 2.63, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: NHNOUKJKERHCRL-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 448.86, ALogP 3.88, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): CC(C)OC(=O)c1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc(C(=O)OC(C)C)c1
InChIKey: XBGRXJILLRDHNG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 2.63, HBA 7, HBD 2, PSA 128.23, QED 0.63
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(OC)cc2)on1
InChIKey: VXNRQYFVXSPHOU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.29, ALogP 2.49, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CC(=O)OC)c21
InChIKey: XJVHXUNHGLPMHT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.26, ALogP 1.69, HBA 5, HBD 0, PSA 80.75, QED 0.73
Compound (SMILES): CCOc1cc(C)c(S(=O)(=O)Nc2ccc3c[nH]nc3c2)cc1C
InChIKey: CBRXZXKNYLAJTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.42, ALogP 3.38, HBA 4, HBD 2, PSA 84.08, QED 0.74
Compound (SMILES): Fc1ccc(CCN=C(S)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: ZDTKCTUGJHVDLJ-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 326.8, ALogP 4.56, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1
InChIKey: XHMVHHQJKIBIQD-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 482.57, ALogP 3.04, HBA 9, HBD 1, PSA 111.47, QED 0.49
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccc(C)cc3o2)cc1
InChIKey: QHFPLQJQGDKMSF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.28, ALogP 3.59, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC2CC2)cc1
InChIKey: LKZHBUZAWUGNOM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.37, ALogP 1.19, HBA 3, HBD 3, PSA 84.55, QED 0.44
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PUSFXUZHCQDZJP-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 422.55, ALogP 4.14, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CC(C)(C)n1cnc2cc(NCc3cccs3)ccc21
InChIKey: GZSJXRCQVHNQRL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.42, ALogP 4.46, HBA 4, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): Oc1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: MYNKLGZVBMXIGU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.38, ALogP 4.58, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CN(C)/C=C1/C=C(c2ccccc2)OC1=O
InChIKey: FUUCTFSVJSWKLR-LUAWRHEFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.25, ALogP 2.03, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCc1ccccc1N1C(=O)c2cccc3c(N4CCOCC4)c([N+](=O)[O-])cc(c23)C1=O
InChIKey: VKOYSQJPCHQQTQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.45, ALogP 3.95, HBA 6, HBD 0, PSA 92.99, QED 0.35
Compound (SMILES): N#CC1=C(N)N=C(S)C(C(N)=O)C1c1ccc(Cl)cc1Cl
InChIKey: UZHSBSIQKNYBSL-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 341.22, ALogP 2.21, HBA 4, HBD 3, PSA 105.26, QED 0.72
Compound (SMILES): COc1cc(N)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: NYESKLOWXNLPID-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 354.41, ALogP 3.44, HBA 6, HBD 1, PSA 75.83, QED 0.68
Compound (SMILES): O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: ZBDUBPPJQMBWPQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.52, ALogP 4.16, HBA 5, HBD 2, PSA 91.4, QED 0.59
Compound (SMILES): Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)cc1C
InChIKey: POKICEMLTVVMKV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.37, ALogP 3.53, HBA 8, HBD 3, PSA 132.14, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccccc3O)c3ccccc3n2)cc1OC
InChIKey: BORFWCAWZDSKHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.43, ALogP 4.88, HBA 5, HBD 2, PSA 80.68, QED 0.47
Compound (SMILES): CC1=CCC(C(=O)O)C(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C1
InChIKey: XQHIJENHNLBVQI-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 394.47, ALogP 2.7, HBA 6, HBD 2, PSA 113.43, QED 0.77
Compound (SMILES): O=C(CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1)Nc1ccccc1
InChIKey: AUUVCUNDFOZPPU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 468.55, ALogP 3.7, HBA 9, HBD 1, PSA 103.41, QED 0.35
Compound (SMILES): COc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1Cl
InChIKey: CRWKWBYNLHFIFG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  40300 nM (pChEMBL 4.394999980926514)
Descriptors: MW 397.97, ALogP 3.62, HBA 4, HBD 1, PSA 36.97, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)NNC(=S)NC(=O)c1cccs1
InChIKey: ZRSWLZKUIFDLKB-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 = 6919 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.41, ALogP 1.71, HBA 5, HBD 3, PSA 79.46, QED 0.59
Compound (SMILES): CCOC(=O)COc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1
InChIKey: KVQHFSODRHHPPL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.37, ALogP 3.27, HBA 6, HBD 0, PSA 82.81, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(N2CCC(c3ccccc3)=N2)cc1
InChIKey: FAVJBWXFPPFFSH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.44, ALogP 3.1, HBA 5, HBD 2, PSA 83.03, QED 0.79
Compound (SMILES): Cn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIKey: QESSEGSTHNDARV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.37, ALogP 2.94, HBA 3, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])c1cc(Cl)ccc1Cl
InChIKey: HUIHHEDROAMPLV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.19, ALogP 3.6, HBA 3, HBD 0, PSA 44.01, QED 0.37
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cn2c(=O)c(CNc3ccc(C)cc3)cc3cc4c(cc32)OCCO4)c1
InChIKey: NGFBCIVHIXBWRC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.55, ALogP 4.53, HBA 7, HBD 2, PSA 98.66, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cc3ccc(C)cc3)o2)cc1
InChIKey: BJVUMLSJBYDDKN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.38, ALogP 4.44, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1
InChIKey: RMIGZJMTESUXJZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10830 nM (pChEMBL 4.960000038146973)
Descriptors: MW 322.75, ALogP 1.35, HBA 5, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccc(Br)cc1)c1ccccn1
InChIKey: DOVLTFQWAQYCBL-RMKNXTFCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.18, ALogP 2.93, HBA 4, HBD 2, PSA 75.07, QED 0.39
Compound (SMILES): O=C(O)c1cccc(N2CCCC2=O)c1
InChIKey: QESXXFDZRITHKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 205.21, ALogP 1.51, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): COc1ccc(C2=NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: UQYSBDOHIQHGKF-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 297.35, ALogP 3.11, HBA 4, HBD 0, PSA 40.05, QED 0.87
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1
InChIKey: MCPVFRABSULXAT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.34, ALogP 2.51, HBA 5, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCOC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: NUXMTIQMQARQAV-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 250.32, ALogP 2.67, HBA 5, HBD 1, PSA 65.21, QED 0.83
Compound (SMILES): O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccnc1
InChIKey: XFEQXWJDMJXKHV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.79, ALogP 3.75, HBA 5, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCOCC1
InChIKey: PZYUJIUSALQNPF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.14, ALogP 0.96, HBA 5, HBD 0, PSA 59.73, QED 0.79
Compound (SMILES): Cn1c(N=NO)nc2ccccc21
InChIKey: PZXFYCXNAXKKKR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 176.18, ALogP 2.05, HBA 4, HBD 1, PSA 62.77, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: BPHLUJMJQBCHJQ-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 356.39, ALogP 4.82, HBA 5, HBD 1, PSA 80.95, QED 0.41
Compound (SMILES): CC(N=C(S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIKey: OMQVHWFEZXQLEN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.52, ALogP 4.67, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccccc2)no1
InChIKey: VERLWQQKPGBIIH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.69, ALogP 3.97, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): Nn1cnnc1SCC(=O)Nc1ccc(C2CCCCC2)cc1
InChIKey: ARPAKTGFQWWJDV-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 331.45, ALogP 2.77, HBA 6, HBD 2, PSA 85.83, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: PFNLTXPEWXUGPM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.51, ALogP 4.67, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCOc1ccc(-n2c(C)nc3cc(C(=O)NCCCN4CCOCC4)ccc32)cc1
InChIKey: ZGJXCQNEIQOPFD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.53, ALogP 3.18, HBA 6, HBD 1, PSA 68.62, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=CCC1
InChIKey: FBGGOVMWWLQSIM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.15, ALogP 3.79, HBA 1, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccsc2c1=O
InChIKey: DBZBOVOHDZZQOD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.48, ALogP 4.46, HBA 7, HBD 0, PSA 78.03, QED 0.26
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: FCHOXQYOHOWDEM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 355.42, ALogP 2.93, HBA 5, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(O)cc2)nc2ccc3ccccc3c12
InChIKey: PEKHDMHLDCARSE-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 1466 nM (pChEMBL 5.829999923706055)
Descriptors: MW 357.41, ALogP 4.87, HBA 4, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCCN(c2nc3ccccc3o2)C1
InChIKey: ZUIGWECMGUFERB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 3.76, HBA 5, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C2C(C)=CC(C)=CN2C(C(=O)OC)=C1C(=O)OC
InChIKey: NIAYDOWGZDIMJA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.38, ALogP 0.78, HBA 9, HBD 0, PSA 108.44, QED 0.51
Compound (SMILES): Cc1cc(Nc2ccccc2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: HBUWFKQJSGEXHX-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 311.77, ALogP 4.28, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NN
InChIKey: GTNNCFHYKFAPEM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.29, ALogP 2.74, HBA 4, HBD 2, PSA 68.01, QED 0.51
Compound (SMILES): O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: OJWXVAZPRPROLV-BOPFTXTBSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.8, ALogP 3.76, HBA 4, HBD 2, PSA 99.85, QED 0.51
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2ccc(COc3ccccc3Cl)cc2)c1
InChIKey: ASCMALAQEXFXOO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.85, ALogP 5.18, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C(CCl)c1ccc(Cl)cc1Cl
InChIKey: VYWPPRLJNVHPEU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 223.49, ALogP 3.41, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCc4ccco4)c1c23
InChIKey: FIXGNCWNTHTYMQ-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.32, ALogP 4.24, HBA 5, HBD 1, PSA 68.27, QED 0.54
Compound (SMILES): O=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1
InChIKey: VPRXUYOVNXDRRE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 509.82, ALogP 4.61, HBA 6, HBD 3, PSA 134.71, QED 0.26
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CSc3nc4cc(Cl)c[nH]c-4n3)C(c3ccco3)C2)cc1
InChIKey: HQEHWAWOZSVVFK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 451.94, ALogP 4.93, HBA 6, HBD 1, PSA 87.38, QED 0.43
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1C1CCCCC1
InChIKey: SKRJFINWCFYLSL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.43, ALogP 3.89, HBA 5, HBD 2, PSA 87.72, QED 0.88
Compound (SMILES): CCC(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21
InChIKey: UZSJYEOPMYYKRT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.42, ALogP 3.33, HBA 4, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): Cc1nc2scc(-c3ccc(C(C)C)cc3)c2c(=O)n1N
InChIKey: PLUVKHWPGYIJCZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.4, ALogP 3.27, HBA 5, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CCCCNC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1
InChIKey: ZRYDZTLWQUNUOL-NTCAYCPXSA-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 357.37, ALogP 2.88, HBA 5, HBD 2, PSA 114.48, QED 0.33
Compound (SMILES): CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: TUZCTPIIVYQBIR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 428.92, ALogP 3.21, HBA 5, HBD 3, PSA 90.54, QED 0.6
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: DGTWSXWDJPTQCX-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 462.58, ALogP 4.49, HBA 8, HBD 1, PSA 86.86, QED 0.41
Compound (SMILES): COc1cc(S(=O)(=O)NC2CCCCC2)ccc1F
InChIKey: JDTRDLNGCQPLTM-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 = 3950.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.36, ALogP 2.45, HBA 3, HBD 1, PSA 55.4, QED 0.93