lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nnnc1SCc1ccc(C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: SENUAKQSNZVLEG-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 404.29, ALogP 3.52, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3C)[nH]n2)c(O)c1
InChIKey: PMDHWVIOORBBDI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 4.07, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CCOc1ccc(C2CC(c3ccc(CC)cc3)n3nc(N)nc3N2)cc1
InChIKey: BJOJJEYPIIEYSO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.47, ALogP 3.97, HBA 6, HBD 2, PSA 77.99, QED 0.72
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-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 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N2CCC(N(C)CCN3CCOCC3)CC2)cc1OC
InChIKey: VLKCDHJHRUJOST-FNORWQNLSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 474.6, ALogP 1.09, HBA 7, HBD 1, PSA 83.58, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2nc[nH]n2)cc(OC)c1OC
InChIKey: SBUYAXLHEDSVIU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.27, ALogP 1.08, HBA 6, HBD 2, PSA 98.36, QED 0.85
Compound (SMILES): COc1ccc(Nc2nc(NC(C)(C)C)nc(N3CCCC3)n2)c(OC)c1
InChIKey: JUASSRBRIRLQLJ-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 372.47, ALogP 3.44, HBA 8, HBD 2, PSA 84.43, QED 0.8
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCOCC1
InChIKey: AAKBKSANSMEPRC-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 230.27, ALogP 1.64, HBA 2, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1C
InChIKey: QVHBEADFXGHPAA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.4, ALogP 2.84, HBA 5, HBD 0, PSA 80.75, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: CLTZWALLCDJYRP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 335.36, ALogP 3.32, HBA 3, HBD 4, PSA 90.46, QED 0.54
Compound (SMILES): COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(C)cc1
InChIKey: LBUMGRBKUJYGCG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.49, ALogP 4.48, HBA 6, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccccc1
InChIKey: GCKOBORPWDKQFQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.48, ALogP 3.52, HBA 4, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): c1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)cc1
InChIKey: LOZLCYKNQREUGG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.3, ALogP 2.72, HBA 7, HBD 0, PSA 74.04, QED 0.5
Compound (SMILES): COCCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1
InChIKey: WRCIUWKMYPDWHH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 380.47, ALogP 2.15, HBA 5, HBD 2, PSA 97.64, QED 0.62
Compound (SMILES): Cc1occc1C(=O)NCc1ccccc1F
InChIKey: LEXSMDWCVADUNA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.24, ALogP 2.66, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(NN=C2CCCC2)n1
InChIKey: SXHHQYKEDCRGGT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 4.26, HBA 6, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): Cc1ccc(NNC(=O)c2ccno2)cc1Cl
InChIKey: SXGOUNMLGQODFL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.67, ALogP 2.39, HBA 4, HBD 2, PSA 67.16, QED 0.82
Compound (SMILES): O=c1cc(CN2CCN(c3ccccc3O)CC2)nc2sccn12
InChIKey: OVPROCQEQSMKSD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.42, ALogP 1.78, HBA 7, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): O=S(=O)(CCSc1nc2ccccc2s1)c1nc2ccccc2s1
InChIKey: ZSZDJBRRIXFOTD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 392.55, ALogP 4.47, HBA 7, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)NC2CCCCC2)nc1-c1ccccc1
InChIKey: ZSGLLXABAVYSMG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 3.26, HBA 6, HBD 2, PSA 98.9, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(S(C)(=O)=O)c2c1CCc1conc1-2
InChIKey: BDISYKSEEKYMGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 2.08, HBA 7, HBD 0, PSA 86.47, QED 0.8
Compound (SMILES): Cc1ccc(-n2cc(CNC(C)c3cnn(C)c3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: YDHCCEYOSMVWFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92463 nM (pChEMBL 4.033999919891357)
Descriptors: MW 389.48, ALogP 4.57, HBA 5, HBD 1, PSA 47.67, QED 0.53
Compound (SMILES): C/C(=C(\C#N)P(=O)(c1ccccc1)c1ccccc1)N1CCCC1
InChIKey: YIQHXJCWQFHLJX-JZJYNLBNSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 336.38, ALogP 3.85, HBA 3, HBD 0, PSA 44.1, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SOOWOTNTGUWAMZ-AJZVJQBLSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.39, ALogP 3.23, HBA 7, HBD 3, PSA 159.28, QED 0.23
Compound (SMILES): CC1Oc2ccccc2N(CC(=O)N(Cc2ccccc2)Cc2ccccn2)C1=O
InChIKey: HKCIEYIYZFKDLL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.47, ALogP 3.42, HBA 4, HBD 0, PSA 62.74, QED 0.63
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1N1CCC(Cc2ccccc2)CC1
InChIKey: LXEMPRNXHOVTQT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.46, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.67
Compound (SMILES): CCCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: SUQSWRZRPHLQST-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.48, ALogP 4.45, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): O=c1c2c3c(sc2nc(NCCO)n1CCc1ccccc1)CCCCC3
InChIKey: MWKFLWSPLCUPCX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.52, ALogP 3.37, HBA 6, HBD 2, PSA 67.15, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=O)NCCCn4ccnc4)ccc3c(O)c2O)cc1
InChIKey: DEVZAGUTUJWMCD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.45, ALogP 3.64, HBA 6, HBD 3, PSA 100.27, QED 0.43
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)N2C(=O)c3cccc(N)c3C2=O)c1
InChIKey: GUGKKMOSTQLXQV-RMKNXTFCSA-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 352.35, ALogP 2.12, HBA 6, HBD 1, PSA 98.93, QED 0.51
Compound (SMILES): Cc1noc(-c2ccccc2)c1C1(O)CCCCCCC1
InChIKey: KERLEOIXXXEECL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.39, ALogP 4.58, HBA 3, HBD 1, PSA 46.26, QED 0.88
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Br)s1
InChIKey: UXUQIIMVLPUEBU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.29, ALogP 3.92, HBA 5, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): Nc1ncc2c(n1)-c1ccccc1CC2
InChIKey: JBTKXKYATFWBAO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 197.24, ALogP 1.82, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1
InChIKey: HMAGRFYYXYDZQF-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 384.53, ALogP 3.51, HBA 5, HBD 2, PSA 68.16, QED 0.79
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)cc1COc1ccc(F)cc1
InChIKey: BZHLMTRMEIEVLC-NTUHNPAUSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2181 nM (pChEMBL 5.659999847412109)
Descriptors: MW 362.4, ALogP 5.31, HBA 3, HBD 0, PSA 35.53, QED 0.42
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)o3)nc3ncccn23)cc1
InChIKey: WEMWYLLBKIEARW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.35, ALogP 4.35, HBA 5, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: QEJHLSBDMXBLQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.59, ALogP 4.52, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): COc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: FKDDTMHIIWZJCM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3326 nM (pChEMBL 5.480000019073486)
Descriptors: MW 300.36, ALogP 2.37, HBA 6, HBD 1, PSA 59.51, QED 0.94
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)o1
InChIKey: URBAPBDGZNYFGE-ZROIWOOFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.42, ALogP 3.99, HBA 4, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): CC(C)Cc1ccc(C(=O)NCCOc2ccccc2)o1
InChIKey: ASTGANLWHDWEGF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 287.36, ALogP 3.29, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1cccc(C(F)(F)F)c1
InChIKey: LLDNFTYJRZFDII-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.4, ALogP 4.54, HBA 4, HBD 2, PSA 71.09, QED 0.47
Compound (SMILES): O=C1c2ccccc2NC(c2c(Cl)cccc2Cl)N1Cc1ccccc1
InChIKey: VQNYYUJKRUVUGH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.28, ALogP 5.76, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3ccccc3)C(=N)N2O1
InChIKey: POCDEUQJVPBYOU-FZECDQFNSA-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 362.39, ALogP 3.02, HBA 5, HBD 1, PSA 79.91, QED 0.83
Compound (SMILES): CC(C)(C)C1CCC(=NN=C(S)NCc2ccccc2)CC1
InChIKey: SUYKQZAGOGJVHP-SILNSSARSA-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 317.5, ALogP 4.65, HBA 2, HBD 2, PSA 36.75, QED 0.36
Compound (SMILES): O=S(=O)(NCCSc1ccccc1)c1ccc(F)cc1
InChIKey: IIEYQFKUNSPYMA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 311.4, ALogP 2.9, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1
InChIKey: NMEVDPSAPOYOAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 543.41, ALogP 5.37, HBA 5, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): Cn1nc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c2ccccc2c1=O
InChIKey: PFBOBEFVIQZFSN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 401.45, ALogP 3.56, HBA 7, HBD 1, PSA 81.29, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1
InChIKey: ZKQKPWNROJEWKO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.55, ALogP 3.53, HBA 7, HBD 1, PSA 107.31, QED 0.59
Compound (SMILES): CC(=O)c1c(C)n(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: UHPQLHVLCADSPJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.4, ALogP 3.2, HBA 5, HBD 1, PSA 69.56, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)C(S)=NC2CCCCC2)c1
InChIKey: CDNPZGHQQDRBNX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.4, ALogP 3.29, HBA 3, HBD 2, PSA 50.69, QED 0.51
Compound (SMILES): Cc1nc(C(=N)NOC(=O)c2ccccc2Cl)c(C(F)(F)F)o1
InChIKey: XSISUOFEWZODMR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.68, ALogP 3.34, HBA 5, HBD 2, PSA 88.21, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIKey: KZWMRQRADHSHEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.54, ALogP 4.94, HBA 7, HBD 1, PSA 83.09, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)sc1ccccc12
InChIKey: HSIYJKUTMUOWPE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 199.28, ALogP 3.64, HBA 2, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: BZAWUDRIEMKRLJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 486.36, ALogP 4.87, HBA 4, HBD 3, PSA 96.53, QED 0.31
Compound (SMILES): CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCC(C)CC1
InChIKey: HUJWJJYMBWDNMR-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 388.54, ALogP 3.54, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1cc(N)ccc1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HRELIOJXTHLJEH-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  33870 nM (pChEMBL 4.46999979019165)
Descriptors: MW 321.38, ALogP 3.79, HBA 6, HBD 1, PSA 77.67, QED 0.59
Compound (SMILES): Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: NDLGXFLRQWAXEY-GXDHUFHOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.33, ALogP 1.69, HBA 4, HBD 1, PSA 71.41, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(OC)c2)cc1
InChIKey: YORRTVYDYBMZFM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 529.62, ALogP 5.01, HBA 6, HBD 2, PSA 88.49, QED 0.29
Compound (SMILES): COC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1
InChIKey: HPDRHQFENWNGQE-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 309.34, ALogP 1.64, HBA 5, HBD 0, PSA 76.82, QED 0.76
Compound (SMILES): Br.Oc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: YOXYKHDUBCDAEI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 210.24, ALogP 2.71, HBA 3, HBD 1, PSA 37.53, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)n1
InChIKey: UFJKFDNVGGFWJO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487, ALogP 2.6, HBA 7, HBD 1, PSA 126.4, QED 0.62
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc2ccccc2nc1N1CCCCC1
InChIKey: HAFDMQYCXZVSSA-GHRIWEEISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.41, ALogP 3.7, HBA 5, HBD 0, PSA 66.22, QED 0.48
Compound (SMILES): CCOC(=O)c1[nH]c(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(C(=O)OCC)c1C
InChIKey: HKMRCMJMNAXBRM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.5, ALogP 2.77, HBA 7, HBD 1, PSA 115, QED 0.46
Compound (SMILES): N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc3c(c2)OCCO3)n1
InChIKey: PHTRQMFWMDKGOF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 419.4, ALogP 3.4, HBA 8, HBD 1, PSA 132.31, QED 0.48
Compound (SMILES): COCCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: NPLMDAHZTABXQO-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 388.47, ALogP 2.71, HBA 8, HBD 1, PSA 100.1, QED 0.56
Compound (SMILES): C=CCNC(=S)NC(=O)c1oc2ccccc2c1C
InChIKey: FEZLCXKQQTURDP-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 274.35, ALogP 2.53, HBA 3, HBD 2, PSA 54.27, QED 0.67
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: CAJBQDNAZSTUCQ-WJDWOHSUSA-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 438.82, ALogP 3.62, HBA 6, HBD 1, PSA 98.08, QED 0.28
Compound (SMILES): COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(Cl)cc1
InChIKey: AVBLELOPJSTZPY-BOPFTXTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.82, ALogP 3.7, HBA 5, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)/C=C/C(=O)O
InChIKey: BRPXCJFJZAPABY-MDZDMXLPSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.46, ALogP 4.08, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1cccnc1)Cc1nnnn1Cc1ccco1)OCCO3
InChIKey: UYQNUMNUSMQHHO-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 485.5, ALogP 2.94, HBA 11, HBD 1, PSA 124.45, QED 0.35
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)c1
InChIKey: MPXMPSBEHPOIJZ-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.41, ALogP 3.02, HBA 7, HBD 1, PSA 103.41, QED 0.74
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cccc(Cl)c1
InChIKey: LNYIHZUWGGYYAE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.91, ALogP 3.78, HBA 6, HBD 0, PSA 76.15, QED 0.42
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCCn1ccnc1
InChIKey: YZHDZFLNWPDUAT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 433.9, ALogP 5.14, HBA 7, HBD 1, PSA 88.9, QED 0.37
Compound (SMILES): Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccncc1
InChIKey: DCPVTLDYHLTUSX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.38, ALogP 2.46, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(F)cc4s3)cc2)CC1
InChIKey: LNKQRYLHRMBQSW-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 492.55, ALogP 3.15, HBA 7, HBD 1, PSA 108.91, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccncc2)cc1C
InChIKey: OTIZHZJHSPGAHW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 276.36, ALogP 2.18, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C2CCCCC2)cc1
InChIKey: YVYHAPQLURFVLI-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 473.61, ALogP 3.81, HBA 4, HBD 0, PSA 60.93, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: MHEDUFKBXZTLKD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.27, ALogP 3.22, HBA 5, HBD 2, PSA 78.05, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2cccnc2)cc1OC
InChIKey: ZHKFUCCNHKXXRJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.52, ALogP 3.67, HBA 7, HBD 1, PSA 99.22, QED 0.55
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1
InChIKey: WLSYYIPWQUTBMD-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 415.43, ALogP 2.14, HBA 10, HBD 1, PSA 109.62, QED 0.58
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1
InChIKey: HNZJVOCIVZLYKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 503.43, ALogP 3.46, HBA 6, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2ccco2)o1
InChIKey: RHOLLPADFGDLBL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.4, ALogP 3.21, HBA 6, HBD 0, PSA 72.37, QED 0.79
Compound (SMILES): CCCc1cc(O)nc(Nc2cc(OC)ccc2OC)n1
InChIKey: QIFSKQCWWGPZAN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.34, ALogP 2.9, HBA 6, HBD 2, PSA 76.5, QED 0.85
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(F)c1F
InChIKey: CAAYKWSQNAIJKW-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 417.32, ALogP 4.71, HBA 5, HBD 1, PSA 77.25, QED 0.38
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIKey: YPJGUJIGDCUKPC-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 433.58, ALogP 4.58, HBA 4, HBD 1, PSA 54.34, QED 0.65
Compound (SMILES): O=CN1CCc2scc[n+]2-c2ccccc21.[Br-]
InChIKey: SNHPQTFDAXYUAL-UHFFFAOYSA-M
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 231.3, ALogP 1.54, HBA 2, HBD 0, PSA 24.19, QED 0.54
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C(O)/C=C/c1ccc2c(c1)OCO2
InChIKey: JGKSCUBZBFEZOF-XZQNXHFTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.43, ALogP 3.21, HBA 6, HBD 2, PSA 105.17, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)NC(=O)c2ccc(F)cc2F)[nH]n1
InChIKey: LTGSQWQGPXSEAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.23, ALogP 1.96, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): CCN(Cc1nc(O)c2ccccc2n1)Cc1nc(O)c2sccc2n1
InChIKey: BOBNYUAVAOPMAV-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 = 792.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.43, ALogP 3.07, HBA 8, HBD 2, PSA 95.26, QED 0.56
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2nc(-c3ccco3)cc(C(=O)O)c12
InChIKey: YABKWSWWULJVQN-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 353.77, ALogP 4.34, HBA 5, HBD 1, PSA 81.15, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C\c3cc(Br)cc(Br)c3O)S2)cc1
InChIKey: DUVPNBAJEJNPQJ-VGOFMYFVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 532.24, ALogP 4.17, HBA 5, HBD 2, PSA 95.83, QED 0.58
Compound (SMILES): CCn1c(=O)c(C(=O)CN(C)Cc2cccc(OC)c2OC)c(N)n(Cc2ccccc2)c1=O
InChIKey: VTFCHSHFEWOHTC-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 466.54, ALogP 1.99, HBA 9, HBD 1, PSA 108.79, QED 0.46