lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1csnn1)c1csnn1
InChIKey: KKGORJRCOXFJNU-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 332.37, ALogP 1.89, HBA 8, HBD 2, PSA 109.76, QED 0.75
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2c3ccccc3CC2C)c(C)o1
InChIKey: GKTOPKOFHOFTFU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.35, ALogP 3.03, HBA 4, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cccc(C(C)=O)c1
InChIKey: CMKPTSFMJKRIHY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 396.47, ALogP 3.52, HBA 7, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccco1
InChIKey: LLIGLHYTXFHWLO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.46, ALogP 2.97, HBA 6, HBD 1, PSA 102.68, QED 0.59
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(F)cc2)c1)C(c1ccccc1)c1ccccc1
InChIKey: KAPBRJCXRLLTSE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 9626.34 nM (pChEMBL 5.019999980926514)
Descriptors: MW 385.44, ALogP 4.84, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NNC(=O)c2cccs2)cc1
InChIKey: YRHFNYGZKDZTFP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.45, ALogP 1.44, HBA 5, HBD 4, PSA 113.65, QED 0.29
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(CNS(=O)(=O)c3ccc(C)cc3)n2C)c1
InChIKey: WTNXIEOEMDPSKE-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 446.55, ALogP 2.59, HBA 8, HBD 1, PSA 103.18, QED 0.4
Compound (SMILES): COc1ccc(-n2c(/C=C/c3ccc(O)c(O)c3)nc3ccccc3c2=O)cc1
InChIKey: HTIXQBYFKXIBJR-NTUHNPAUSA-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 386.41, ALogP 3.98, HBA 6, HBD 2, PSA 84.58, QED 0.52
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)c1
InChIKey: GUZKZSJIGLZHCM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.4, ALogP 3.77, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)NCC1COc2ccccc2O1
InChIKey: QKAFBWKBUZXWJY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.38, ALogP 0.89, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: RICMUIQESYWXLF-LBPRGKRZSA-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 322.36, ALogP 2.17, HBA 5, HBD 2, PSA 85.89, QED 0.81
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIKey: OHYPZDKWUBFHQL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.55, ALogP 5.56, HBA 5, HBD 1, PSA 64.11, QED 0.31
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCCO2
InChIKey: PBAQMDMKBHLQOU-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.29, ALogP 2.42, HBA 6, HBD 0, PSA 70.79, QED 0.81
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2cc3c(s2)CCC3)CC1
InChIKey: QZXWMCOYODEWLH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.49, ALogP 3.6, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): NC(=O)c1ccsc1NC(=O)C1CCCCC1
InChIKey: QOPUTUZZAFIRJE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 252.34, ALogP 2.37, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): CCNc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N(C)C)n1
InChIKey: VWRJQFNTMGNHBE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.39, ALogP 1.71, HBA 9, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): COc1cccc(OCCCN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1
InChIKey: JCFWLXAYFIGFDY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.56, ALogP 2.43, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C2COc3ccccc3O2)ccc1Cl
InChIKey: VJKSYIXPJYQRES-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.89, ALogP 1.91, HBA 7, HBD 1, PSA 111.24, QED 0.66
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccc(Br)cc1
InChIKey: MRWFVLJHOCYFHM-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 369.24, ALogP 3.15, HBA 4, HBD 0, PSA 62.88, QED 0.84
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCN(c5ccc(F)cc5)CC4)ncnc32)c(C)c1
InChIKey: PYNAQPHABVNSSS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.48, ALogP 3.9, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1
InChIKey: AZKLAVZPMHYNOT-BKUYFWCQSA-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 364.45, ALogP 3.9, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1ccc(C(=O)N/C(=C/c2cccs2)c2nc3ccccc3[nH]2)cc1OC
InChIKey: WLKUKVVCHULREC-QGOAFFKASA-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 405.48, ALogP 4.57, HBA 5, HBD 2, PSA 76.24, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC(=O)C(C)Oc3ccc(Cl)cc3C)cc2)cc1
InChIKey: NDGMGVXUYFASOF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 423.9, ALogP 5.58, HBA 4, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: OEGKZHICPGKSSX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.94, ALogP 4.21, HBA 6, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): Cc1nn(C(C)C(=O)N2CCc3ccccc32)c(C)c1[N+](=O)[O-]
InChIKey: MBNLMEFDTDUAQC-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.35, ALogP 2.56, HBA 5, HBD 0, PSA 81.27, QED 0.64
Compound (SMILES): O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1
InChIKey: QWNWUENDWKKSML-POTDNYQPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 543.41, ALogP 5.37, HBA 5, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): COCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1cccc(OC)c1OC
InChIKey: BSMBPFBSKIWBHC-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 440.5, ALogP 3.43, HBA 6, HBD 1, PSA 86.33, QED 0.47
Compound (SMILES): CCN(CC)CCCNC(=O)/C=C/C(=O)O
InChIKey: SNAWIFGTVBOMDL-VOTSOKGWSA-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 228.29, ALogP 0.48, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CC(C)(CO)NCC(O)COc1ccc2c(c1)CCC2
InChIKey: STLOVLPNLNZBLY-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 279.38, ALogP 1.28, HBA 4, HBD 3, PSA 61.72, QED 0.7
Compound (SMILES): O=C1NCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIKey: VJUGVVOGVWAGRV-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 255.1, ALogP 2.76, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): Brc1ccc(NC2=Nc3ccccc3CC2)cc1
InChIKey: XOIQLBAJZANGKX-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 301.19, ALogP 4.54, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): Cc1cccc(Nc2[nH]cnc3ncnc2-3)c1
InChIKey: VPNQRIINNCGTDE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 225.25, ALogP 2.36, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2-c2cnoc21
InChIKey: WEMRYTUZPHFMIQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.26, ALogP 3.08, HBA 5, HBD 0, PSA 65.47, QED 0.59
Compound (SMILES): CC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: ZMGVOGLHNFGROB-YNMFNDETSA-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 651.85, ALogP 5.21, HBA 10, HBD 2, PSA 157.22, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)NCc2ccco2)c([N+](=O)[O-])c1
InChIKey: WXAKOXAGCJLQMA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.33, ALogP 2.23, HBA 6, HBD 2, PSA 123.71, QED 0.56
Compound (SMILES): O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccc1F
InChIKey: ZWWJRJVLLQIYPC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.32, ALogP 2.66, HBA 5, HBD 0, PSA 71.31, QED 0.42
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)NCCc3ccco3)ccc21
InChIKey: KRZOAAKIGDOPQH-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 310.4, ALogP 3.84, HBA 3, HBD 1, PSA 47.17, QED 0.78
Compound (SMILES): Cc1ccc(N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(C3CC3)C2=O)cc1
InChIKey: BZGAZHSZOOEBLQ-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 381.41, ALogP 3.46, HBA 3, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)cc1
InChIKey: KJFNMJYVEJUNRI-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 487.56, ALogP 2.54, HBA 9, HBD 2, PSA 126.66, QED 0.35
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)sc2c1
InChIKey: UTLBAAZFGNDVIP-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. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.6, ALogP 2.75, HBA 11, HBD 1, PSA 113.04, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cn1
InChIKey: JQZQAGGMWIDIOI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.72, ALogP 3.17, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): NC(=NOC(=O)c1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: WSRPTFHJKXRCMS-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 335.32, ALogP 3.23, HBA 5, HBD 1, PSA 107.82, QED 0.26
Compound (SMILES): CCOc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1
InChIKey: VEAHMQCSKQBUGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.43, ALogP 2.09, HBA 4, HBD 2, PSA 70.25, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)cc1
InChIKey: LQBQPDRQJSUGNN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.5, ALogP 4.38, HBA 6, HBD 0, PSA 82.56, QED 0.43
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1
InChIKey: LORLWUYVUNESLV-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 333.39, ALogP 2.56, HBA 5, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): Cn1cc(CC(=O)NCCCN2CCCC2)c2ccccc21
InChIKey: CNANDDIGDUABJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.42, ALogP 2.32, HBA 3, HBD 1, PSA 37.27, QED 0.83
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(S)=Nc3ccc(Cl)cc3C)cc2)no1
InChIKey: KGKBJXVDGDJEID-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 436.95, ALogP 4.78, HBA 5, HBD 3, PSA 96.59, QED 0.3
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCN(CC4CC4)CC3)no2)c(Cl)c1
InChIKey: SGHJVPQJYBWXCR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.88, ALogP 3.08, HBA 6, HBD 0, PSA 68.04, QED 0.7
Compound (SMILES): CCOC(=O)Cc1nnc2c(Nc3ccccc3F)nc3nonc3n12
InChIKey: DGZRNUIBWGZCQY-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 357.31, ALogP 1.65, HBA 10, HBD 1, PSA 120.33, QED 0.53
Compound (SMILES): CCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: DOFIDSAUNIUPOY-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 266.3, ALogP 3.84, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1
InChIKey: BXGVSWPUZPIBFF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 439.54, ALogP 3.17, HBA 6, HBD 0, PSA 83.72, QED 0.59
Compound (SMILES): C1CC2CN(c3nc4nonc4nc3N3CCSCC3)CCN2C1
InChIKey: WBZDNGXNPLFLJM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 347.45, ALogP 0.85, HBA 9, HBD 0, PSA 74.42, QED 0.79
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): CCS(=O)(=O)NCCc1cc2c(OC)ccc(OC)c2nc1O
InChIKey: HHJLZERFEVYSQE-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 340.4, ALogP 1.44, HBA 6, HBD 2, PSA 97.75, QED 0.79
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1.Cl
InChIKey: PXYAOIZZXACXHI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.63, ALogP 5.14, HBA 6, HBD 2, PSA 88.32, QED 0.42
Compound (SMILES): CC(C)CN1C(=O)c2ccc(NC(=O)c3ccccc3F)cc2C1=O
InChIKey: CTIUPHADXOXJFH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.35, ALogP 3.33, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C1CCN(C(=O)CSc2ccc(Cl)cc2)N1
InChIKey: LKQVZRPJVIKVPN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 270.74, ALogP 1.7, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(NC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)C1CC1
InChIKey: DKYNBFMDHMEDSY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.37, ALogP 3.53, HBA 4, HBD 1, PSA 68.02, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N1CCCc2ccccc21
InChIKey: YIDZICMZXQLOHO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.52, ALogP 3.16, HBA 5, HBD 1, PSA 88.6, QED 0.64
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)cc1
InChIKey: QLUVZAPLFQGAJY-LDADJPATSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.54, ALogP 4.02, HBA 6, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)NCCN(CC)c4ccccc4)CC3)c(C)o2)cc1
InChIKey: YOTKGXVAXWZDGD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.65, ALogP 5.07, HBA 5, HBD 1, PSA 61.61, QED 0.44
Compound (SMILES): O=C(NCC1CCCO1)c1csc(Nc2cccc3ccccc23)n1
InChIKey: FJCYPDFJUKXMTC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.45, ALogP 3.95, HBA 5, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(O)c(CCC(C)C)c(O)n2)cc1OC
InChIKey: DUGAITCMAKNUMW-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 435.55, ALogP 2.94, HBA 8, HBD 3, PSA 113.8, QED 0.36
Compound (SMILES): O=C1NC(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(C(=O)O)cc2)C(=O)N1
InChIKey: NWEWDDXGNMBTNC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.77, ALogP 2.37, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc(Cl)s1
InChIKey: XXHQQBJZACLQPR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.96, ALogP 6, HBA 4, HBD 1, PSA 36.47, QED 0.14
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: VZRANQWCTXAOHD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.56, ALogP 4.93, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): COCCCn1c(-c2ccc(OC)cc2)cc(C(=O)NC2CCCCCCC2)c1C
InChIKey: VUWDOZJHPHSJJH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.57, ALogP 5.35, HBA 4, HBD 1, PSA 52.49, QED 0.59
Compound (SMILES): O=C(COc1ccccc1Br)c1ccc(O)cc1O
InChIKey: LDDWVJINSMJWQT-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 323.14, ALogP 3.12, HBA 4, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(-n2cncn2)nc1
InChIKey: HQLRXDLXEAUGCZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.3, ALogP 2.22, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1cccc(Nc2nc(-c3cccnc3)cs2)c1
InChIKey: FUQOVCVDCXGSGP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC
InChIKey: VTATYOXQEOTTFW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 490.47, ALogP 4.54, HBA 9, HBD 1, PSA 124.47, QED 0.37
Compound (SMILES): Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)c1
InChIKey: WPXSJEKAEPOHKN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 1110 nM (pChEMBL 5.954999923706055)
Descriptors: MW 513.65, ALogP 3.19, HBA 8, HBD 3, PSA 140.64, QED 0.42
Compound (SMILES): Cn1cnnc1SCC(=O)c1ccc(OC(F)F)cc1
InChIKey: APZFSZQPTHDMPA-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 299.3, ALogP 2.39, HBA 6, HBD 0, PSA 57.01, QED 0.61
Compound (SMILES): CC(=O)NCCc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1
InChIKey: LZMCGAPBUOVWSP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.39, ALogP 1.96, HBA 5, HBD 1, PSA 81.06, QED 0.69
Compound (SMILES): CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)C1
InChIKey: SJUNUJVHOPLROK-YBEGLDIGSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.46, ALogP 2.65, HBA 7, HBD 1, PSA 88.43, QED 0.62
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: YLGNUGAHLUSIIH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.3, ALogP 3.13, HBA 4, HBD 0, PSA 48.67, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1C
InChIKey: OFUZKQAUTNCHRE-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 295.37, ALogP 3.27, HBA 5, HBD 0, PSA 58.68, QED 0.73
Compound (SMILES): CC(C)(C)N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CCN3CCCCl)C1=O
InChIKey: GKDYSUKVEUYVEI-NTCAYCPXSA-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 389.88, ALogP 2.94, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): N#CC1=C(S)N(c2ccc(F)cc2)C(c2ccco2)NC1=O
InChIKey: JCUQLBFYUSWHNG-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 315.33, ALogP 2.72, HBA 5, HBD 2, PSA 69.27, QED 0.84
Compound (SMILES): COc1ccc2c(c1)c1nnc(SCC(=O)N3CCCCC3C)nc1n2C
InChIKey: OWUOQDAAMCGYJQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.49, ALogP 3.02, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): Cc1ccc(N=C(N)Nc2nc(O)cc(CSc3nnc(C)s3)n2)c(C)c1
InChIKey: KCSCWUBVNMKIKN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.52, ALogP 3.31, HBA 8, HBD 3, PSA 122.2, QED 0.34
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: IVSMUUVQRGVLRH-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.52, ALogP 4.7, HBA 6, HBD 0, PSA 93.89, QED 0.17
Compound (SMILES): Cc1cccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1
InChIKey: JWUISWHCMPDOFV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.38, ALogP 1.28, HBA 4, HBD 2, PSA 95.58, QED 0.88
Compound (SMILES): Cc1ccc(Nc2c(-c3cccnc3)nc3ccc(Br)cn23)cc1
InChIKey: XMAGZTAROQDSNP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.26, ALogP 5.21, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): Cc1ccc(O)c(Nc2ncnc3ccccc23)c1.Cl
InChIKey: YOMDHQBHNJKPIM-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 251.29, ALogP 3.39, HBA 4, HBD 2, PSA 58.04, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(S(=O)(=O)N(C)c3ccc(C)c(C)c3)s2)on1
InChIKey: RUAZACKUJWWXFQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.48, ALogP 4.15, HBA 5, HBD 0, PSA 63.41, QED 0.7
Compound (SMILES): CCOC(=O)CC(NC(=O)CCc1c(C)nc2nc(C)nn2c1C)c1ccc(OC(C)C)cc1
InChIKey: RZCFCHXZAITMBD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 467.57, ALogP 3.58, HBA 8, HBD 1, PSA 107.71, QED 0.45
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(-c3ccccc3O)[nH]n2)c1
InChIKey: IWSAKXPWZMTTBY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.35, ALogP 3.65, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): C=COCCn1c(=N)n(CCC)c2ccccc21.Cl
InChIKey: RYTQUJCLACHAIC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.33, ALogP 2.49, HBA 4, HBD 1, PSA 42.94, QED 0.62
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCCC(C)C
InChIKey: GZDNHUXWCZPKKW-GZTJUZNOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.47, ALogP 3.32, HBA 5, HBD 1, PSA 80.58, QED 0.53
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)O
InChIKey: KVPJCUGKDHCHPC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.38, ALogP 1.24, HBA 6, HBD 1, PSA 109.82, QED 0.88
Compound (SMILES): CC(=O)NCCc1nc2ccccc2n1CCc1ccccc1
InChIKey: PLHQDIXWDFDLEZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.4, ALogP 2.96, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: LJBBCDOEJSNWEZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 508.86, ALogP 5.15, HBA 4, HBD 2, PSA 84.5, QED 0.34
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: IKVPOLNVUFKFCV-LDADJPATSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.81, ALogP 3.93, HBA 4, HBD 2, PSA 91.64, QED 0.51