lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(CSc2nnc(C)c(O)n2)c1
InChIKey: GNBWYDFWLVCSEM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.35, ALogP 2.79, HBA 5, HBD 1, PSA 58.9, QED 0.86
Compound (SMILES): Cc1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)cs1
InChIKey: WDFAHVMZKZYCNK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.43, ALogP 3.92, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): c1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIKey: YYXXBSHGMSTXLV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.39, ALogP 3.23, HBA 5, HBD 0, PSA 43.07, QED 0.75
Compound (SMILES): COC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIKey: UYQCQEAAPIETRL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.31, ALogP 3.3, HBA 3, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1
InChIKey: LGMCGWLSDVQJAE-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 368.5, ALogP 2.37, HBA 4, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3CCC2C)cc1
InChIKey: XENISQQPURYPPO-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 360.44, ALogP 3.39, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): NC(=S)N=Nc1c(O)n(CCCl)c2ccc(Cl)cc12
InChIKey: RUWYGVDBLMPHPH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 317.2, ALogP 3.57, HBA 4, HBD 2, PSA 75.9, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(C)c4ccccc34)SC2=S)cc1
InChIKey: RLHSDSBSQYFIPF-WQRHYEAKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 4.03, HBA 5, HBD 1, PSA 54.34, QED 0.53
Compound (SMILES): CN1CCC(N=C(S)Nc2cccc([N+](=O)[O-])c2)CC1
InChIKey: UUGLFJMOUQLIAA-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 294.38, ALogP 2.39, HBA 4, HBD 2, PSA 70.77, QED 0.3
Compound (SMILES): CC1NC(=O)NC1CCCCCC(=O)NCCc1ccccc1
InChIKey: ZUWQXYDMMUZDNB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.43, ALogP 2.37, HBA 2, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1O)NCc1ccccc1Cl
InChIKey: ILGDTSKVMUJXEP-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 365.86, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c(C)c1
InChIKey: QFFVHKKISUAOTO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.46, ALogP 4.64, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(NS(=O)(=O)c2cc(C)sc2C)cc1
InChIKey: LALKMXVPRUYGLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.43, ALogP 3.12, HBA 4, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccco2)cc1
InChIKey: NNXJNBYACNXCRW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 3.3, HBA 6, HBD 1, PSA 90, QED 0.78
Compound (SMILES): CCC(Sc1ccc(C(=O)O)cc1)C(=O)O
InChIKey: HYLPMHRAJMQAET-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 240.28, ALogP 2.34, HBA 3, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: AHJMSRIGKBIGHN-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 535.35, ALogP 4.21, HBA 8, HBD 0, PSA 133.53, QED 0.13
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCCCCC1
InChIKey: QHACGIFDGCBLQT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.37, ALogP 0.79, HBA 10, HBD 1, PSA 125.19, QED 0.79
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)NC1CCCCC1
InChIKey: LFRYWDSEPRISBT-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.44, ALogP 3.08, HBA 5, HBD 1, PSA 67.77, QED 0.85
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccc(C)cc2)NC(S)=N1
InChIKey: BNHPNDNRTGMTCY-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.44, ALogP 2.06, HBA 4, HBD 2, PSA 53.93, QED 0.82
Compound (SMILES): COC(=O)c1c(N=C(S)N2CCCCC2)sc(C)c1-c1ccccc1
InChIKey: DNYRAKQGXMZYRK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 374.53, ALogP 4.91, HBA 4, HBD 1, PSA 41.9, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)no2)c1
InChIKey: GCGNMSRSQXVMDQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.39, ALogP 3.63, HBA 7, HBD 1, PSA 92.05, QED 0.66
Compound (SMILES): COc1ccccc1C1CCN(C(=O)c2ccco2)CC1
InChIKey: BSHCCALYHUAXAZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.34, ALogP 3.31, HBA 3, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccc([N+](=O)[O-])cc1)N(C)C(=O)c1ccccn1
InChIKey: RAFNGXVHQRRRKE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.45, ALogP 4.06, HBA 5, HBD 1, PSA 105.44, QED 0.48
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccc(Cl)c1
InChIKey: XVVWNLCXRSGHSB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.76, ALogP 2.48, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCN1CCN(C(=O)c2cc(COc3ccc(C(C)=O)cc3OC)on2)CC1
InChIKey: ZSZCAMOUPLDHQB-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 387.44, ALogP 2.24, HBA 7, HBD 0, PSA 85.11, QED 0.67
Compound (SMILES): CN(C(=O)C1CCCO1)c1nnc(-c2ccccn2)s1
InChIKey: NMUUTGGNAOSULT-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 290.35, ALogP 1.74, HBA 6, HBD 0, PSA 68.21, QED 0.86
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)CSCc2n[nH]c(O)n2)cc1
InChIKey: GPMHTJLVSYCBCU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.43, ALogP 2.34, HBA 7, HBD 3, PSA 117.2, QED 0.46
Compound (SMILES): O=C1/C(=C\c2cccs2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: JKCQEAOLCMVAGR-UXBLZVDNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.49, ALogP 2.14, HBA 6, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): COc1cccc(CNc2nc3nc(C)cc(C)n3n2)c1
InChIKey: NMZBBVKWIGGGKY-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 283.33, ALogP 2.36, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)cc1OC
InChIKey: KTERKDTXAKGNRF-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 431.52, ALogP 2.11, HBA 9, HBD 2, PSA 115.21, QED 0.61
Compound (SMILES): CC(C)CCn1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CQLGAQPKSADMMC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.84, ALogP 2.93, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1
InChIKey: ALNDHUQPXHHNON-JXMROGBWSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to freshwater snail Lymnaea stagnalis AChBP assessed as [3H]EPI binding by radioligand binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 254.68, ALogP 1.22, HBA 5, HBD 1, PSA 71.3, QED 0.5
Compound (SMILES): Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1
InChIKey: MRNVECAPDLCPDZ-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 383.86, ALogP 4.48, HBA 7, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(C)c(=O)n2N)no1
InChIKey: SEOPMUTVAWRONM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.31, ALogP -0.31, HBA 9, HBD 2, PSA 128.93, QED 0.58
Compound (SMILES): CCOc1cc(C(=O)OCc2ccc(C(=O)OC)o2)cc(Br)c1OC
InChIKey: JZSWLBSJROVNKD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.22, ALogP 3.59, HBA 7, HBD 0, PSA 84.2, QED 0.64
Compound (SMILES): Cn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccccc1
InChIKey: FZNXJCHPWNIILI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.42, ALogP 2.19, HBA 7, HBD 2, PSA 102.05, QED 0.64
Compound (SMILES): CSc1nc(-c2ccco2)nn1S(=O)(=O)c1ccc(C)cc1
InChIKey: GXJMNJWOISNBMT-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 335.41, ALogP 2.81, HBA 7, HBD 0, PSA 77.99, QED 0.68
Compound (SMILES): Cc1cc(SCCOc2ccccc2)nc(N)n1
InChIKey: OHGSDOXXCABCOI-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 261.35, ALogP 2.54, HBA 5, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): CCOP(=O)(C#CC(C)(C)C)C(O)(c1ccccc1)C(F)(F)F
InChIKey: LOOMGBANYDMLRT-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 348.3, ALogP 4.72, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): O=C(CS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccccc1Cl
InChIKey: JJMLDLFOVYEWCU-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 377.77, ALogP 3.77, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): CCCn1c(O)c(C#N)c(C)c(CN2CCCCC2)c1=O
InChIKey: UCESKUFLAKHLNE-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 289.38, ALogP 2.13, HBA 5, HBD 1, PSA 69.26, QED 0.92
Compound (SMILES): O=Cc1cccn1-c1cccc([N+](=O)[O-])c1
InChIKey: PMFWIANLJTWYNH-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 216.2, ALogP 2.2, HBA 4, HBD 0, PSA 65.14, QED 0.45
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: STVJEGYUPGYYID-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.47, ALogP 3.54, HBA 4, HBD 1, PSA 75.44, QED 0.81
Compound (SMILES): Cc1ccc(C)c(OCCCC(=O)Nc2ccccc2C(N)=O)c1
InChIKey: FSHNIMORLUWGFU-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 326.4, ALogP 3.2, HBA 3, HBD 2, PSA 81.42, QED 0.77
Compound (SMILES): CCN1CCN(c2ncc(C(=O)Nc3cc(Cl)ccc3OC)c3ccccc23)CC1
InChIKey: DRIGLOHKSIRHTN-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 424.93, ALogP 4.29, HBA 5, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): C=CCn1c(S)nnc1-c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: KTJHSPNDWFEPTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.85, ALogP 3.28, HBA 6, HBD 1, PSA 52.71, QED 0.56
Compound (SMILES): COc1cccc(OC)c1OCC(O)CN1CCN(c2ccccc2)CC1.Cl
InChIKey: ZNWOQASIPALPHS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP 2.27, HBA 6, HBD 1, PSA 54.4, QED 0.77
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1[nH]ncc1Cl
InChIKey: NXBRAMWLCPLPNW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.64, ALogP 2.22, HBA 4, HBD 2, PSA 100.92, QED 0.66
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIKey: OLFFIPWORIYCSK-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 449.51, ALogP 0.31, HBA 8, HBD 1, PSA 152.99, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: XHDZYQWZENEFGZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.47, ALogP 3.09, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): O=S(=O)(NC1CCCCC1Sc1ncccn1)c1ccc(Cl)cc1
InChIKey: LMRZAQUSULQHAW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.93, ALogP 3.51, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCC3(CC2)OCCO3)cc1
InChIKey: TWQJDKDQDQIOGT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.51, ALogP 4.33, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): CCc1nc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)n2n1
InChIKey: ZJMLNGPBBWICAD-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 321.31, ALogP 3.76, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccco3)ccc12
InChIKey: GAJNSYFOLYIDBY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.38, ALogP 4.53, HBA 5, HBD 2, PSA 81.15, QED 0.57
Compound (SMILES): O=C(CN1CCCCC1)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: OFRYUDPPDRCHBQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.4, ALogP 3.51, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNc2ccc(F)cc2F)cc1
InChIKey: IHRGWTRNWBWSBN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.34, ALogP 4.02, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c3ccccc3nc-2c1O
InChIKey: MTTFCMZMADXWOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.52, ALogP 3.82, HBA 8, HBD 2, PSA 106.34, QED 0.24
Compound (SMILES): CCOC(=O)C(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)OCC
InChIKey: GRUQHCUGUXJBLD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.45, ALogP 2.59, HBA 9, HBD 0, PSA 96.2, QED 0.35
Compound (SMILES): C=CCn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccccc1
InChIKey: QVZIRBXIWLTGTF-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 424.56, ALogP 3.24, HBA 6, HBD 3, PSA 83.87, QED 0.23
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1OC
InChIKey: WLZFOHOTRBTTSJ-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 361.4, ALogP 3.79, HBA 6, HBD 0, PSA 71.52, QED 0.7
Compound (SMILES): Cc1ccsc1/C=C1/SC(N2CCOCC2)=NC1=O
InChIKey: KZNUVOHTMZRUNU-DHZHZOJOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.4, ALogP 2.36, HBA 5, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1
InChIKey: UPSLYCUVNKUACH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 458.54, ALogP 4.65, HBA 7, HBD 3, PSA 116.59, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)C(=O)NCc2ccncc2)c1
InChIKey: HWQYZKGEYMMICH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP 1.35, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CCn1cc(C(C)NC(=O)COc2ccc(Cl)cc2C)c(C)n1
InChIKey: VFEISYOJYVZMHZ-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 335.84, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.88
Compound (SMILES): Oc1ccc2[nH]c(Cc3ccccc3)nc2c1
InChIKey: IBUGFPGBFUVOCW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.26, ALogP 2.86, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(N=Nc2nn(C)c(C)c2[N+](=O)[O-])cc1
InChIKey: WDERFMIIJYFHQP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  9288 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 378.44, ALogP 5.08, HBA 7, HBD 0, PSA 88.92, QED 0.33
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1cnccn1
InChIKey: CVRJZEXVLMQRJP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 384.48, ALogP 3.33, HBA 5, HBD 1, PSA 88.33, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)nc1
InChIKey: PTJUURWRCJARRF-VOTSOKGWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.52, ALogP 3.49, HBA 7, HBD 1, PSA 118.54, QED 0.6
Compound (SMILES): CCc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1
InChIKey: BZULQYFYDUIGLN-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 446.55, ALogP 3.25, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)c2ccccc2)c1-c1ccccc1
InChIKey: IVJIRIRKJITLCS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.32, ALogP 2.13, HBA 8, HBD 1, PSA 112.72, QED 0.57
Compound (SMILES): CN(C)c1ccccc1C(=O)c1ccccc1N(C)C
InChIKey: YJLQJOKWTHABDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.36, ALogP 3.05, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Cn2c(C(=O)/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: URNRXQBYTUFKOE-DTQAZKPQSA-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 380.45, ALogP 5.12, HBA 4, HBD 0, PSA 51.96, QED 0.34
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)o1
InChIKey: OITDPCPPHPBSSI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.46, ALogP 4.33, HBA 9, HBD 0, PSA 88.61, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: LEZRECMJLAVILH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.34, ALogP 3.63, HBA 4, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): CC(C)CN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)C1CCS(=O)(=O)C1
InChIKey: RDNOOZGCWVHWPC-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set9. (Class of assay: confirmatory) 
Measurement: AC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.56, ALogP 1.53, HBA 6, HBD 1, PSA 100.98, QED 0.65
Compound (SMILES): CC(C)(C)N=C(S)Nc1cccc(C(F)(F)F)c1
InChIKey: CKGKBGDOTXJTGG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.33, ALogP 4.2, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: OGNLSACGIFJOBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.57, ALogP 3.26, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): CC1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: LSRQCZCDBRHPHQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 210.3, ALogP 1.55, HBA 3, HBD 2, PSA 69.11, QED 0.74
Compound (SMILES): CC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: XYQGBGZWDWXKNM-GPNIZQGCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 609.77, ALogP 5.23, HBA 8, HBD 2, PSA 134.68, QED 0.36
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCC2)c1
InChIKey: AATFGQMTHPPNTJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.31, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)NCC(C)C)c2)c(C)c1Br
InChIKey: LDLUOCZRBDBXGQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.29, ALogP 3.7, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): O=C(O)c1cc2c(nc1O)CCCC2
InChIKey: AUVZLBBKIYHBIO-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 193.2, ALogP 1.36, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): O=C1CCCN1CCC1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIKey: WVMWCEFLNMCZOD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.48, ALogP 3.25, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2cc(Cl)ccc2O)n1C
InChIKey: JQOAAESCIOFUED-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 483, ALogP 4.43, HBA 8, HBD 2, PSA 97.86, QED 0.38
Compound (SMILES): c1cnc(NC2CCCCCC2)nc1
InChIKey: DYFJUGGWBNHTMD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 191.28, ALogP 2.61, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)c1C
InChIKey: FDIILZXGDJKVHJ-VGOFMYFVSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 439.54, ALogP 4.87, HBA 5, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIKey: LBIZFPLNGKYPSX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.31, ALogP 0.82, HBA 5, HBD 0, PSA 83.76, QED 0.61
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(Cl)cc1
InChIKey: FZZKLCYPRXJDIL-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 380.9, ALogP 2.46, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): COc1ccc2nc(C)c(C(=O)NN)cc2c1
InChIKey: FIBNRQLTJHSITF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 231.25, ALogP 1.16, HBA 4, HBD 2, PSA 77.24, QED 0.46
Compound (SMILES): COc1cc(CNCCc2ccccc2F)ccc1OCc1ccc(Cl)nc1.Cl
InChIKey: OHHHLNUGZYPVKB-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 = 2834 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.88, ALogP 4.79, HBA 4, HBD 1, PSA 43.38, QED 0.41