lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(O)n2)c1
InChIKey: ZOCGKIXAQTZJIH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.53, ALogP 3.43, HBA 8, HBD 4, PSA 130.23, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)C(=O)O)cc1
InChIKey: OHBNHGKGBOYRSB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.17, ALogP 0.72, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): COc1cc(C2CC(c3c(C)cc(C)nc3O)=NN2c2ccccc2F)cc(OC)c1OC
InChIKey: YLLBFNJLUXYEKZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.5, ALogP 4.92, HBA 7, HBD 1, PSA 76.41, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1
InChIKey: ZTRAJKIJFKZYAW-INIZCTEOSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 356.4, ALogP 2.07, HBA 4, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): Cc1ccc(-n2cccc2C(=S)N=P(N(C)C)(N(C)C)N(C)C)cc1
InChIKey: DVVUMRAOPIVJBY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.5, ALogP 4.09, HBA 2, HBD 0, PSA 27.01, QED 0.58
Compound (SMILES): Cc1c(C(=O)N(Cc2ccccc2Cl)C2CCS(=O)(=O)C2)oc2ccccc12
InChIKey: WISXAXGZBUEBRJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 417.91, ALogP 4.22, HBA 4, HBD 0, PSA 67.59, QED 0.64
Compound (SMILES): CC(C)CC1(C(=O)NCCN2CCOCC2)C=CCN1C(=O)c1ccccc1
InChIKey: GGWNZDQYUMSTNQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.51, ALogP 1.93, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CCCCn1c(SCC(=O)Nc2nnc(CC)s2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MDVZXMPXLZBLCS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 437.55, ALogP 1.38, HBA 11, HBD 1, PSA 116.7, QED 0.53
Compound (SMILES): CCC1CCCCN1C(=O)Cn1c(=O)cc(C(F)(F)F)c2c(C)nn(C)c21
InChIKey: UOVWTVPANBANHK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 384.4, ALogP 2.85, HBA 5, HBD 0, PSA 60.13, QED 0.82
Compound (SMILES): CC(C)CN(CC(C)C)C(S)=NC1CCCCC1
InChIKey: RQQYMIYZTDXXRP-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 17050 nM (pChEMBL 4.769999980926514)
Descriptors: MW 270.49, ALogP 4.22, HBA 1, HBD 1, PSA 15.6, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCCc2cccc(O)c21
InChIKey: XLLZLDIKYHIDQQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.83, ALogP 3.25, HBA 4, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YQKGVMFMRDBYOW-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 320.29, ALogP 3.11, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CC1=CCC2C(=O)N(c3ccccc3OC(=O)c3ccccc3F)C(=O)C2C1
InChIKey: UNSHLZLQOYJRHZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.39, ALogP 3.89, HBA 4, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): COC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
InChIKey: KDAWBLJUYFBYAJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.39, ALogP 3.01, HBA 7, HBD 1, PSA 92.26, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(C)c3)CC2)cc1OC
InChIKey: DFMCOYJIVZURGA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.5, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): N#Cc1ccc2ccn(CC(=O)NC3CCCCC3)c2c1
InChIKey: RXMIGIZQJGELGV-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 281.36, ALogP 2.96, HBA 3, HBD 1, PSA 57.82, QED 0.94
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIKey: YLNGQNDVPPMMBB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.53, ALogP 1.5, HBA 8, HBD 1, PSA 110.08, QED 0.72
Compound (SMILES): N#C/C(C(=O)NCc1ccco1)=C1/SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1
InChIKey: YKJYEZBLLVFZOW-GFMRDNFCSA-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 447.49, ALogP 4.16, HBA 5, HBD 1, PSA 86.34, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)cc1Cl
InChIKey: UFFPZLFXEUYHIT-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 357.8, ALogP 4.01, HBA 4, HBD 3, PSA 87.24, QED 0.66
Compound (SMILES): COc1ccc(-n2nnnc2-c2nc3ccccc3s2)cc1
InChIKey: PFUAURRVMOUEGC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.35, ALogP 2.95, HBA 7, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)c1ccccc1[N+](=O)[O-]
InChIKey: RJVLXHQWNWGOIU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.24, ALogP 2.7, HBA 4, HBD 1, PSA 88.89, QED 0.45
Compound (SMILES): Cc1cnc(C(=O)OCc2ccc(COC(=O)c3cnc(C)cn3)cc2)cn1
InChIKey: KVEOOOSVBMAMJW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.39, ALogP 2.6, HBA 8, HBD 0, PSA 104.16, QED 0.6
Compound (SMILES): O=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)Nc1cccc(Cl)c1
InChIKey: OHCVLHYUPGJNIG-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 380.76, ALogP 5.19, HBA 3, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccc(F)cc1
InChIKey: MZEOTZUKMDFVAD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.5, ALogP 4.76, HBA 6, HBD 2, PSA 80.57, QED 0.45
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: KWPVITJBBKOPIS-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 372.85, ALogP 3.98, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3ccccc3)ccc2c1N
InChIKey: JSDSEMOEGVFOTF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.44, ALogP 4.03, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: DCEFGDLGHGRERJ-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 499.64, ALogP 2.47, HBA 6, HBD 2, PSA 111.71, QED 0.61
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCCc1ccc(OC)cc1
InChIKey: JPSLKWJJUXUOFN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.5, ALogP 6.05, HBA 7, HBD 1, PSA 82.82, QED 0.26
Compound (SMILES): CC(=O)c1ccc(NC(=O)CNCC(c2ccccc2)N(C)C)cc1.O=C(O)C(=O)O
InChIKey: SOPSBTHHEIXWGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.44, ALogP 2.72, HBA 4, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)c2cccnc2)cc1
InChIKey: NVVUQFLPEDEGTO-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 27390 nM (pChEMBL 4.559999942779541)
Descriptors: MW 300.31, ALogP 2.28, HBA 5, HBD 1, PSA 77.52, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1OC
InChIKey: ATVMRJLVVKGFSV-FNORWQNLSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): COc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O
InChIKey: WDVIQZHOSCWXHZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 533.05, ALogP 5.34, HBA 6, HBD 1, PSA 83.36, QED 0.42
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)sc2c1
InChIKey: VOGWUBKWORXULG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.43, ALogP 2.34, HBA 7, HBD 2, PSA 106.08, QED 0.54
Compound (SMILES): c1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIKey: ZZEQZVGUTLLZAS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.38, ALogP 3.37, HBA 7, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): CCCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2
InChIKey: RQHNZMVEMOMRJV-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 299.42, ALogP 3.01, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): CCCCCc1ccc(-c2ccc(OC)cc2)nc1
InChIKey: HVCJMCBYJRJDTM-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 255.36, ALogP 4.49, HBA 2, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): CC1CC(C)CN(c2ncc3c(n2)CC(c2ccccc2Cl)CC3=O)C1
InChIKey: XXOJCYWPOYETKL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.9, ALogP 4.53, HBA 4, HBD 0, PSA 46.09, QED 0.78
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: JETNPWIMHULIBO-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 295.39, ALogP 2.36, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: NICHUBGHSXUDQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.17, ALogP 3.6, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): COc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1
InChIKey: YCNINHOOCHJQLG-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 527.69, ALogP 5.69, HBA 10, HBD 0, PSA 75.35, QED 0.17
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3
InChIKey: LELZQYHCYXPZNU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.96, ALogP 4.99, HBA 6, HBD 2, PSA 81.59, QED 0.4
Compound (SMILES): COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIKey: UARDXYNKCIPWFM-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 248.24, ALogP 0.25, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1OC
InChIKey: WEOKDHLYLYEXAL-SOFGYWHQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.5, ALogP 3.95, HBA 7, HBD 2, PSA 85.62, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: ZEIZFLAEFWOEKQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.23, ALogP 2.57, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCCCC3)c(C)o2)cc1
InChIKey: WEDYGAPUNZIIDT-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 404.53, ALogP 3.75, HBA 5, HBD 1, PSA 87.42, QED 0.56
Compound (SMILES): CC(=O)c1ccc(NC(S)=NCCCN2CCOCC2)cc1
InChIKey: ITYVQBODKFOESK-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.45, ALogP 2.31, HBA 4, HBD 2, PSA 53.93, QED 0.28
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NC(C)c4cn(C)nc4C)cc3o2)cc1
InChIKey: VXGGFMCLLJYMGG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.47, ALogP 3.96, HBA 6, HBD 1, PSA 82.18, QED 0.53
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1C[S+]([O-])C2
InChIKey: LPCBAKKLFSUCRN-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4670 nM (pChEMBL 5.330999851226807)
Descriptors: MW 333.37, ALogP 1.95, HBA 6, HBD 0, PSA 80.59, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)CC(c3ccc(C)c(C)c3)=Nc3ccccc32)cc1
InChIKey: DMJBPVPRGREWJS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.54, ALogP 4.98, HBA 5, HBD 1, PSA 88.07, QED 0.52
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(C)c1=O
InChIKey: AFWDXXAEQSHKGE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.4, ALogP 3.68, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N(C)C
InChIKey: NAFUKUCUDHZSLJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.52, ALogP 0.59, HBA 7, HBD 2, PSA 142.19, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)NC2COc3ccccc3C2)cc1Cl
InChIKey: OJDCEMLPRAHHEV-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 332.79, ALogP 3.47, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): COc1ccc2ccccc2c1C1NC(=O)NC(C)=C1[N+](=O)[O-]
InChIKey: QEGNZDLOMNXGNP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 313.31, ALogP 2.71, HBA 4, HBD 2, PSA 93.5, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)O)cc1
InChIKey: WUQRDZDZZLPOOM-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 = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 388.47, ALogP 3.39, HBA 5, HBD 2, PSA 100.12, QED 0.63
Compound (SMILES): CC(C)CNS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: XRQVMGWBVJFSHX-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 308.4, ALogP 1.46, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CC1CCN(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)CC1
InChIKey: CORHXMTYKYUHJX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.5, ALogP 2.66, HBA 5, HBD 0, PSA 64.31, QED 0.66
Compound (SMILES): O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccc(F)cc1
InChIKey: KHMXQPNKPSJRRL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.33, ALogP 3.93, HBA 4, HBD 1, PSA 50.93, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(O)cc1
InChIKey: SYOJRQGIROWNMN-VZUCSPMQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.39, ALogP 4.19, HBA 5, HBD 1, PSA 83.68, QED 0.38
Compound (SMILES): COc1ccccc1NC(C)C(=O)Nc1ccc(C(C)=O)cc1
InChIKey: VKZGOAJFKGUUAQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 3.34, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): O=C(Nc1ccc(O)c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1cccc(Cl)c1
InChIKey: IOYQVNCKQRFOEG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.26, ALogP 5.72, HBA 4, HBD 2, PSA 79.54, QED 0.41
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1
InChIKey: IGAJWUIFDUDIPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.57, ALogP 6.22, HBA 5, HBD 1, PSA 75.01, QED 0.4
Compound (SMILES): CCNc1nc(OC)nc(N2CCC(Cc3ccccc3)CC2)n1
InChIKey: URIZHJIIRUNCCY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.43, ALogP 2.77, HBA 6, HBD 1, PSA 63.17, QED 0.88
Compound (SMILES): CCCCC(O)(CCN1CCOCC1)c1ccc(Cl)cc1.Cl
InChIKey: KKCWAVVBDYZONJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.85, ALogP 3.44, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CC(C)C(=O)Nc1cccc(-c2cn3ccccc3n2)c1
InChIKey: YBXQUQZIYFPVLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.34, ALogP 3.6, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): CCN(CCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O)c1ccccc1
InChIKey: SSVGKXNLKSYWSO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.53, ALogP 3.35, HBA 4, HBD 1, PSA 65.01, QED 0.65
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)cc([N+](=O)[O-])c1O
InChIKey: MEMKDJAGJLJEOO-WUXMJOGZSA-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 350.33, ALogP 3.56, HBA 6, HBD 2, PSA 125.07, QED 0.42
Compound (SMILES): CCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: LJBZQMMJNUHJOW-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 353.37, ALogP 2.28, HBA 5, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1
InChIKey: GXNJYRPXEMKQMP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.54, ALogP 4.56, HBA 7, HBD 1, PSA 74.25, QED 0.46
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1S(=O)(=O)c1ccccc1
InChIKey: KXIHLSXESJZGGI-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 434.54, ALogP 5.14, HBA 6, HBD 2, PSA 89.26, QED 0.41
Compound (SMILES): Brc1ccc(-c2nn3c(-c4ccco4)nnc3s2)o1
InChIKey: SMGFRJZXRIDDIV-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 337.16, ALogP 3.47, HBA 7, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: WMPXHSAJCUSKCF-LCYFTJDESA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 29859 nM (pChEMBL 4.53000020980835)
Descriptors: MW 311.34, ALogP 2.43, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)cc1
InChIKey: WNZCGRBPDNNMRP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.58, ALogP 4.55, HBA 6, HBD 2, PSA 100.63, QED 0.36
Compound (SMILES): COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: CAAONFUFSWEJAT-CYBMUJFWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.81, ALogP 2.69, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: PIZYKAHKGPBDEX-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 497.62, ALogP 1.26, HBA 9, HBD 1, PSA 121.16, QED 0.56
Compound (SMILES): Cc1cc(=O)n(CC2CC(c3ccc(Br)cc3)=NO2)c2ccccc12
InChIKey: ZXAOJUCCSILQMT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.27, ALogP 4.27, HBA 4, HBD 0, PSA 43.59, QED 0.66
Compound (SMILES): CCCCN(CCCC)c1nc2ccccc2nc1/C(C#N)=C(/O)OCC
InChIKey: ZQOCCEOSCJOTLA-PGMHBOJBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.48, ALogP 4.82, HBA 6, HBD 1, PSA 82.27, QED 0.48
Compound (SMILES): CCCN(CCC)C(=O)CC(c1ccccc1)c1cc(C)ccc1O
InChIKey: XPLXRMQVDLNJAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 339.48, ALogP 4.87, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): COc1cc(-c2nnn(CC(=O)NCc3ccccc3)n2)cc(OC)c1OC
InChIKey: DKRPEDIMLJBUJA-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 383.41, ALogP 1.68, HBA 8, HBD 1, PSA 100.39, QED 0.63
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCCc1ccccc1
InChIKey: YXCSMCWVUAHVDC-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 476.56, ALogP 2.52, HBA 7, HBD 1, PSA 79.16, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc4c(c(Nc5ccccc5OC)c3c2)CCCC4)c(OC)c1
InChIKey: MSEXCOKBAQVQJD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.57, ALogP 6.14, HBA 6, HBD 2, PSA 81.71, QED 0.33
Compound (SMILES): CC(C)CCNC(=O)C(C)N(C(=O)c1snc(C(N)=O)c1N)c1cnc2ccccc2c1
InChIKey: IXBBTCUPZSTCSL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 454.56, ALogP 2.57, HBA 7, HBD 3, PSA 144.3, QED 0.48
Compound (SMILES): O=C(O)CC12CSc3nc(O)sc3C1c1ccccc1OC2=O
InChIKey: WWOHJZXAWSYQOP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.39, ALogP 2.47, HBA 7, HBD 2, PSA 96.72, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cn2ncn3nc(-c4cccs4)cc3c2=O)CC1
InChIKey: XIWSHFNOSAETKB-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 416.46, ALogP 0.92, HBA 9, HBD 0, PSA 102.04, QED 0.63
Compound (SMILES): CCCCOc1ccc(-c2nnn(CC(=O)Nc3ncc(CC(=O)OCC)s3)n2)cc1
InChIKey: IRZHWAKXYKJKOX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.52, ALogP 2.72, HBA 10, HBD 1, PSA 121.12, QED 0.35
Compound (SMILES): CCOC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O
InChIKey: SOSMNDPLNAADOJ-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 345.78, ALogP 3.19, HBA 5, HBD 0, PSA 65.37, QED 0.8
Compound (SMILES): CC1CCN(C(=S)c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIKey: OIGUGSPOKAOCHK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.51, ALogP 5.24, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-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 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1ccc2c(n1)CC(C)(C)CC2=O
InChIKey: NFYVZLSUTSXLEN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 189.26, ALogP 2.55, HBA 2, HBD 0, PSA 29.96, QED 0.63
Compound (SMILES): CC(=O)NNc1ncnc2c1cnn2-c1ccccc1
InChIKey: KBKIKSJHYIDZSJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.28, ALogP 1.28, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)Nc2cccc(Br)c2)CC1
InChIKey: IPCXFJOMKRXNFJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 478.41, ALogP 4.46, HBA 3, HBD 1, PSA 69.72, QED 0.71