lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(NC(=O)CCl)c1ccc(C)cc1
InChIKey: HFIHDKIZXHPSEV-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 225.72, ALogP 2.8, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): COc1ccc(COC(=O)NC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: JHFNXCDNLOUMJV-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 434.51, ALogP 2.78, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)N2CCn3c2nc2ccccc23)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: GHPALESSAWNETH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.56, ALogP 3.5, HBA 7, HBD 0, PSA 101.54, QED 0.43
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nncc(=O)n2N)s1
InChIKey: XCKJLGGYEVIVIF-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 345.44, ALogP 0.05, HBA 11, HBD 2, PSA 128.68, QED 0.42
Compound (SMILES): Clc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: ZSDWKLSARSJGSZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.8, ALogP 4.94, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Oc1ncc(NCCNc2ncc(C(F)(F)F)cc2Cl)c(O)n1
InChIKey: MAMVNCULULFONI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.7, ALogP 2.48, HBA 7, HBD 4, PSA 103.19, QED 0.61
Compound (SMILES): Cc1c(N2C(=O)/C(=C\c3ccccc3O)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: IAFCQLIEMKYFIA-SFQUDFHCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.52, ALogP 3.6, HBA 7, HBD 1, PSA 67.47, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)/C=C2\SC(=O)NC2=O)cc1
InChIKey: AOAIZYFOQVUVAE-TWGQIWQCSA-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 278.29, ALogP 1.5, HBA 5, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): CC(C)CCNC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: UHFRTKPULNROCN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.38, ALogP 4.27, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIKey: YCQRDFYHFNERSC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.55, ALogP 4.38, HBA 6, HBD 1, PSA 93.26, QED 0.4
Compound (SMILES): CN(C)C(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1
InChIKey: IAAXQQJYRUAEKY-XMHGGMMESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.41, ALogP 3.71, HBA 5, HBD 1, PSA 105.69, QED 0.38
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1
InChIKey: KGNJGHKBHZKDEO-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 411.48, ALogP 3.07, HBA 5, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCOCC1)OCCO3
InChIKey: ZRBRSYCHHCEONI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.42, ALogP 1.83, HBA 7, HBD 0, PSA 84.68, QED 0.76
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)C1
InChIKey: NUYNGGZWOZSGHF-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.48, ALogP 2.5, HBA 6, HBD 0, PSA 77.84, QED 0.53
Compound (SMILES): COc1ccc(C2OC(=O)CC2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC
InChIKey: DUKFAYAMPABCDQ-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 458.94, ALogP 3.62, HBA 6, HBD 0, PSA 68.31, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)ccc1C
InChIKey: JPPGEMZMESUHNQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.4, ALogP 4.13, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): Cc1ncc(CSc2ccc(Cl)cc2)c(CO)c1O
InChIKey: LGTQWDQLAIEZOC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 295.79, ALogP 3.53, HBA 4, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1
InChIKey: MANKNPLMVBRYDV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.6, ALogP 2.75, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): Cc1cc(Cl)ccc1-n1c(S)nnc1-c1cccnc1
InChIKey: JLBPXUCAICWTFJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.79, ALogP 3.58, HBA 5, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): CCn1nc(C)c(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)c1C
InChIKey: COIXADGTSRVNFP-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 364.54, ALogP 5.15, HBA 3, HBD 1, PSA 36.85, QED 0.7
Compound (SMILES): CC1CCN(C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)CC1
InChIKey: KKPQVGKQUZCXIC-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 291.31, ALogP 1.42, HBA 5, HBD 2, PSA 95.71, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)NC(=S)N2CCc3ccccc3C2)c1
InChIKey: PLMNCKIJMKXVSM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.42, ALogP 3.07, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: IRTWRGMPOGJWEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.81, ALogP 3.38, HBA 5, HBD 3, PSA 121.57, QED 0.41
Compound (SMILES): COc1cc(NC(=O)c2cc3nc(C)cc(C)n3n2)c(OC)cc1Cl
InChIKey: RZMCLLUEPLSCAP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.8, ALogP 3.27, HBA 6, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): Cc1nn(C)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1Cl
InChIKey: ZYYDXDLWTGIJKC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.83, ALogP 2.94, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)NC(C)C
InChIKey: MOGUHBVGGJUMDP-WQLSENKSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.33, ALogP 2.91, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): CN(CCc1ccccn1)S(=O)(=O)c1ccc(F)cc1
InChIKey: WTHIAUAGAOVHOO-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 294.35, ALogP 2.08, HBA 3, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): Cc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: YAQKYKGFPQPPQE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 194.22, ALogP 2.51, HBA 4, HBD 0, PSA 56.03, QED 0.52
Compound (SMILES): CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: STBCUFCCMBABLJ-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 326.4, ALogP 2.93, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CCOC
InChIKey: CAQBGBVWJBALIK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.82, ALogP 2.23, HBA 7, HBD 1, PSA 103.28, QED 0.63
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCC1CCCO1
InChIKey: MHYGBNCEUJHCLE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.34, ALogP 2.9, HBA 5, HBD 2, PSA 76.12, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3nc2O)OCO4)cc1
InChIKey: DPYGKTXQRWDWGL-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 447.52, ALogP 5.27, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccccc1
InChIKey: BHHXWUXPCDUBHQ-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 499.59, ALogP 1.85, HBA 7, HBD 1, PSA 107.46, QED 0.55
Compound (SMILES): O=C(NNC(=S)NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: SCLBTDFQKJNYEE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.5, ALogP 0.61, HBA 6, HBD 3, PSA 112.91, QED 0.47
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3C2=O)c1
InChIKey: LPPLXWYWWJADHU-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 393.78, ALogP 4.63, HBA 4, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2ccco2)C1=S
InChIKey: UYKOULSNMOLPPC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.43, ALogP 2.77, HBA 4, HBD 1, PSA 65.79, QED 0.79
Compound (SMILES): O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1ncc(Cl)cc1Cl
InChIKey: YIJPEFNZZMASKU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.33, ALogP 5.46, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)nc2cc(C)cc(C)n12
InChIKey: HYPYGJKUZKWKQZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.28, ALogP 2.44, HBA 4, HBD 0, PSA 43.6, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nn(-c2ccccc2)c(=O)cc1Cl
InChIKey: OKEYEGFUDUETQP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.75, ALogP 3.28, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CN1CSC2=C(C#N)C(c3cccc(OCc4ccccc4)c3)CC(=O)N2C1
InChIKey: CIQDVXMEMWBEAN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.5, ALogP 3.91, HBA 5, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(Cl)c3C)sc2n1
InChIKey: GRSUHZDPJSGDLS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.85, ALogP 3.68, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)N4CCCC(C)C4)C3)cc2CC1C
InChIKey: FJGWATLDWQXNBH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.6, ALogP 2.64, HBA 4, HBD 0, PSA 78, QED 0.71
Compound (SMILES): Cc1ccc(OCc2nc(-c3cccs3)no2)c([N+](=O)[O-])c1
InChIKey: MXMWOJAICKJTNO-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.33, ALogP 3.59, HBA 7, HBD 0, PSA 91.29, QED 0.53
Compound (SMILES): CCN1CCN(C(=O)c2[nH]c3ccc(OC)cc3c2C)CC1
InChIKey: WGDNXBJLJZVOSR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 301.39, ALogP 2.26, HBA 3, HBD 1, PSA 48.57, QED 0.95
Compound (SMILES): COc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1
InChIKey: ZMINLYXINBQYOU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3660 nM (pChEMBL 5.436999797821045)
Descriptors: MW 432.55, ALogP 4.22, HBA 6, HBD 1, PSA 61.08, QED 0.43
Compound (SMILES): Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(C(F)(F)F)c2)n1
InChIKey: AGAHBUGKJJYNCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.44, ALogP 5.58, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12
InChIKey: TWVQIBNPQSGGNG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.58, ALogP 4.83, HBA 6, HBD 0, PSA 41.49, QED 0.44
Compound (SMILES): CCc1ccccc1NNC(=O)c1snnc1C
InChIKey: LVMVFDQQVFLNRZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.34, ALogP 2.17, HBA 5, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)cc1
InChIKey: VZJMGASZSZFIGN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.4, ALogP 4.34, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): Cc1cc(N2CCC(C)CC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: MZQUWAUXGKKJBH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.44, ALogP 4.25, HBA 4, HBD 0, PSA 33.43, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCC1
InChIKey: FQIZTSZXGRYKQO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 498.65, ALogP 2.4, HBA 6, HBD 0, PSA 108.9, QED 0.61
Compound (SMILES): CC(C)c1n[nH]c2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: YVGRIPYLOKTUSJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.46, ALogP 3.15, HBA 5, HBD 2, PSA 90.96, QED 0.87
Compound (SMILES): Cc1cc(OC(=O)N2CCCCC2)cc(C)c1Cl
InChIKey: IXXSSTXQEIUPPW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.76, ALogP 3.94, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCN(C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)C1CCS(=O)(=O)C1
InChIKey: YXNDWSOISUPLKA-DHDCSXOGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 2.06, HBA 6, HBD 0, PSA 74.76, QED 0.51
Compound (SMILES): Cc1c(F)cccc1NC(=O)CCCCCC1NC(=O)NC1C
InChIKey: MGQBHVRGZCUQID-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  29770 nM (pChEMBL 4.526000022888184)
Descriptors: MW 321.4, ALogP 3.09, HBA 2, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): CC1(C)CC(=O)c2c(O)cc(OCc3ccc(Br)cc3)cc2O1
InChIKey: MJVFWCLBCCFCLC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.23, ALogP 4.48, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1ccccc1F
InChIKey: FXJMULISKJNLHS-SOFGYWHQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.16, ALogP 3.38, HBA 4, HBD 1, PSA 68.54, QED 0.65
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cccs2)N2CCCCCC2)cc1
InChIKey: NTMIHKNOSOBCRF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.52, ALogP 3.76, HBA 7, HBD 0, PSA 56.07, QED 0.65
Compound (SMILES): CCCOC(=O)C1C2C=CC3(CN(c4ccc(Cl)c(F)c4)C(=O)C13)O2
InChIKey: ALIZQELSMNFNPZ-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 365.79, ALogP 2.72, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)NCc3ccco3)s2)cc1
InChIKey: JHLDEYNXSFQQBA-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 360.46, ALogP 3.59, HBA 7, HBD 2, PSA 80.05, QED 0.63
Compound (SMILES): CC(C)c1ccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NZDHMYQDVAFQPJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.42, ALogP 2.87, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: GIKVEIHCWNIMJJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.44, ALogP 4.07, HBA 4, HBD 2, PSA 80.42, QED 0.55
Compound (SMILES): Cc1ccc(OCCn2cncn2)c([N+](=O)[O-])c1
InChIKey: ZWCCMAGAOPVIGE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.24, ALogP 1.57, HBA 6, HBD 0, PSA 83.08, QED 0.59
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIKey: PCPYQIBIBRNIOO-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 493.54, ALogP 0.74, HBA 8, HBD 2, PSA 132.5, QED 0.51
Compound (SMILES): O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCCCC1
InChIKey: PKKSUEDZEGWZIG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.34, ALogP 3.44, HBA 4, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccc(Cl)cc3)c2c1C
InChIKey: GRCCANJLWQFRFU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.88, ALogP 4.09, HBA 8, HBD 0, PSA 69.38, QED 0.5
Compound (SMILES): CCc1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1
InChIKey: CHJNCZYLHWDNOQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.38, ALogP 2.96, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CC(C)N(C(S)=Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIKey: COLFUQXCTZSQQW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.54, ALogP 3.77, HBA 3, HBD 1, PSA 52.98, QED 0.49
Compound (SMILES): O=c1c(-c2nnc(S)n2-c2ccccc2)cccn1Cc1cccc(Cl)c1
InChIKey: BYQNTRCJRXYKKE-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 394.89, ALogP 4.09, HBA 6, HBD 1, PSA 52.71, QED 0.53
Compound (SMILES): O=C1[C@H]2[C@@H](C(=O)N1c1cc(Cl)cc(Cl)c1)[C@]1(C(=O)Nc3ccccc31)N1CCC[C@@H]21
InChIKey: IVNFQVHFWRUKIF-RQXXJAGISA-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 442.3, ALogP 3.42, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): c1ccc(CN2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1
InChIKey: PQAOSMFYTVFYMA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.42, ALogP 3.05, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
InChIKey: LHVFUWTUJSKXEH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.33, ALogP 0.58, HBA 6, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc(F)cc1[N+](=O)[O-])CC2
InChIKey: KTMSPFQSVWTRMD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.33, ALogP 3.31, HBA 5, HBD 0, PSA 64.84, QED 0.63
Compound (SMILES): COc1cccc(CC2(CO)CCCN(C(=O)c3cc[n+]([O-])cc3)C2)c1
InChIKey: VLWFFSJNNXAEFU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.42, ALogP 1.79, HBA 4, HBD 1, PSA 76.71, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: IAGZCXFOTRAKOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.43, ALogP 1.84, HBA 5, HBD 2, PSA 104.39, QED 0.71
Compound (SMILES): CCN1CCN(CCOc2ccc(C(C)(C)c3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: BLIUEQVPUGVRFM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.52, ALogP 4.03, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)C(C(=O)NCc2ccco2)c2ccccc2)s1
InChIKey: ZQBYJBFYDPWUNZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.6, ALogP 5.67, HBA 5, HBD 1, PSA 75.44, QED 0.37
Compound (SMILES): Cc1ccccc1N=C(S)N(Cc1cccs1)C1CCCCC1
InChIKey: NENSIQKUNMGGLK-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 344.55, ALogP 5.81, HBA 2, HBD 1, PSA 15.6, QED 0.42
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C1
InChIKey: ASXXKFVXEFDBFO-QVKFZJNVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.45, ALogP 5.31, HBA 4, HBD 0, PSA 55.57, QED 0.67
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: QAZFXYYWNOADND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.45, ALogP 2.56, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: SZIKIPBKAHBPNF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.69, ALogP 4.48, HBA 7, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): Cn1c(=O)c2nc(Cl)c(-c3ccccc3)nc2n(C)c1=O
InChIKey: VSQYRMPHNNJFIZ-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 302.72, ALogP 1.35, HBA 6, HBD 0, PSA 69.78, QED 0.68
Compound (SMILES): COc1ccccc1OCc1nc(C#N)c(N2CC(C)CC(C)C2)o1
InChIKey: QPCSCAJEOYYXQH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.41, ALogP 3.62, HBA 6, HBD 0, PSA 71.52, QED 0.83
Compound (SMILES): CC(C)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIKey: NCPHHYWEMBBLFI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.43, ALogP 1.36, HBA 4, HBD 1, PSA 69.72, QED 0.91
Compound (SMILES): COC(=O)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)o1
InChIKey: VQQZIHPYUGDWLO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.48, ALogP 3.54, HBA 7, HBD 0, PSA 95.28, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)cc2)cc1
InChIKey: RRXDTGQDTGZVML-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 449.49, ALogP 3.84, HBA 7, HBD 4, PSA 133.31, QED 0.33
Compound (SMILES): CCN=C(S)Nc1ccccc1-c1ccccc1
InChIKey: CGFYUJHTAKYJHE-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 256.37, ALogP 4.07, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)C4COc5ccccc5O4)sc3c2s1
InChIKey: PWNFMPJCJOCJTC-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 415.52, ALogP 4.41, HBA 8, HBD 1, PSA 73.34, QED 0.5
Compound (SMILES): Cc1cc(OCc2cc(C(=O)NCC3(C)COC3)no2)cc(C)c1Cl
InChIKey: RALFCRCKZBPXCI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2370.7 nM (pChEMBL 5.625)
Descriptors: MW 364.83, ALogP 3.29, HBA 5, HBD 1, PSA 73.59, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)ccc1Cl
InChIKey: KOUKCSHTOSUFFV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.42, ALogP 3.91, HBA 6, HBD 1, PSA 92.78, QED 0.42
Compound (SMILES): O=C(OCc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: CPHJAJTTZNNUSO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.55, ALogP 3.5, HBA 7, HBD 0, PSA 76.57, QED 0.59