lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(C(c2ccccn2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1
InChIKey: IIYDJCWOXXIPMK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.58, ALogP 4.29, HBA 5, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12.O=C(O)CCC(=O)O
InChIKey: WKXJTOAURXDJHE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 350.46, ALogP 4.02, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): Cc1cc(OC(=O)N2CCCCC2)c(C(C)C)cc1[N+](C)(C)C.[Cl-]
InChIKey: OEIMUIRJKDWCPO-UHFFFAOYSA-M
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.47, ALogP 4.3, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCc1ccc(CCN2CCCCC2)nc1
InChIKey: RUGIKZBYEUXNID-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 218.34, ALogP 2.67, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): O=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21
InChIKey: GCWCOOOHUNHQFD-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 274.3, ALogP 1.95, HBA 4, HBD 2, PSA 78.76, QED 0.78
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C
InChIKey: ISRDOTRRUXXYDX-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 419.46, ALogP 3.71, HBA 6, HBD 0, PSA 66.88, QED 0.51
Compound (SMILES): O=C(CCC(=O)N1CCSc2ccccc21)NCc1cccc(Cl)c1
InChIKey: RKWUUMYKKLZITQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.89, ALogP 3.88, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1nnc(N2CCN(c3ccccc3F)CC2)c2c1nnn2Cc1ccccc1Cl
InChIKey: RSGUHRYXVNGKRB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 437.91, ALogP 3.7, HBA 7, HBD 0, PSA 62.97, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: GGXCXLFUDAFLPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.89, ALogP 3.03, HBA 6, HBD 3, PSA 97.92, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1
InChIKey: SBCKMOXRURGLGK-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 320.15, ALogP 3.54, HBA 3, HBD 2, PSA 70.92, QED 0.76
Compound (SMILES): Cc1nc(-c2ccccc2)nc2sc(C(=O)c3ccc(F)cc3)c(N)c12
InChIKey: ZJUMQHPHVQSQIT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.42, ALogP 4.62, HBA 5, HBD 1, PSA 68.87, QED 0.54
Compound (SMILES): COc1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1
InChIKey: WWDBTXPVMQNSKJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.39, ALogP 0.32, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): Cc1ccc(N2CCOCC2)c2c1C(=O)c1ccccc1C2=O
InChIKey: CFDWVLUCOSBPRG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.35, ALogP 2.61, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: VFSYJUUTWVSCJC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.34, ALogP 4.03, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)ccc1N1CCOCC1
InChIKey: ZNGOUZYTUNWIOE-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 489.58, ALogP 2.87, HBA 7, HBD 1, PSA 96.77, QED 0.59
Compound (SMILES): COc1ccc(-n2cnc3cc(NS(=O)(=O)c4ccc(C)cc4)ccc32)cc1
InChIKey: VNPZELIQHSJNSP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.47, ALogP 4.14, HBA 5, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): CC(C)C(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
InChIKey: BPOVXPPWINEUBC-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 421.52, ALogP 4.15, HBA 5, HBD 1, PSA 90.27, QED 0.59
Compound (SMILES): CN(C)Cc1cc(O)c(CN(C)C)cc1O
InChIKey: QAPHUXJGSNSWPK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 224.3, ALogP 1.22, HBA 4, HBD 2, PSA 46.94, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)/C=C\C(=O)O
InChIKey: HGLMERMZXFKZOL-SREVYHEPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 221.21, ALogP 1.27, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CCOC(=O)C1C(=O)N(C(=O)c2ccc(OC)cc2)CC1c1ccccc1
InChIKey: VOXWPPFAFMCDST-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 367.4, ALogP 2.64, HBA 5, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): Cc1ccc(CSC2=NCCN2C(=O)C2CC2)cc1
InChIKey: JTFRBSRLWXPUIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.39, ALogP 2.84, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIKey: URHWTNDSYYXVEK-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 426.48, ALogP 4.32, HBA 5, HBD 2, PSA 91.34, QED 0.48
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C(=O)NC4CCCCC4)cc3)nc3cccnc32)cc1
InChIKey: UKDJFCKBKKSEQR-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 486.64, ALogP 5.84, HBA 6, HBD 1, PSA 69.04, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2nc(O)c3c4c(sc3n2)CCCC4)CC1
InChIKey: ZIEJNJDOGXYEOF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 502.62, ALogP 2.55, HBA 9, HBD 1, PSA 105.09, QED 0.58
Compound (SMILES): COc1cccc(C(=O)NCCC2=CCCCC2)c1
InChIKey: GMNVFEWSZLMHGA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 259.35, ALogP 3.32, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Cc1ccc2[nH]c(S(=O)(=O)O)nc2c1
InChIKey: VYVPLRUXEMIVCN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.23, ALogP 1.12, HBA 3, HBD 2, PSA 83.05, QED 0.69
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccc2c(c1)OCCO2
InChIKey: KAIWANJOKAFZJG-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 307.31, ALogP 3.23, HBA 5, HBD 0, PSA 57.65, QED 0.54
Compound (SMILES): O=C1COc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3-c3ccccc3)cc2N1
InChIKey: VUDAGXHYIKEAJT-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 462.56, ALogP 4.23, HBA 8, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3cc(OC)c(OC)cc32)cc1
InChIKey: UNRVKPBNVYZVHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 509.95, ALogP 3.53, HBA 8, HBD 1, PSA 100.79, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N(C)C)cc32)ccc1Br
InChIKey: TYPXIFOSKHWGCC-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 498.42, ALogP 3.09, HBA 5, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): Cc1ccc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1
InChIKey: OUDDTBCYLIQSAN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.34, ALogP 0.24, HBA 7, HBD 2, PSA 96.15, QED 0.67
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccccc1
InChIKey: IUBJFODFVSSCQW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.38, ALogP 4.43, HBA 5, HBD 1, PSA 76.74, QED 0.52
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: HCNQHIWJSDXRRL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.37, ALogP 3.86, HBA 4, HBD 2, PSA 80.57, QED 0.71
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C1CCCC1
InChIKey: GKCMQVGDCPZMKE-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 300.36, ALogP 3.47, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): O=CN1CCCN(Cc2nc(Cc3ccccc3F)no2)CC1
InChIKey: CYJDHOYFLBYDMV-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 318.35, ALogP 1.46, HBA 5, HBD 0, PSA 62.47, QED 0.78
Compound (SMILES): O=C(Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1)c1ccccc1Cl
InChIKey: UCBXKDUDAARWAW-UHFFFAOYSA-O
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 = 32684 nM (pChEMBL 4.489999771118164)
Descriptors: MW 515.98, ALogP 5.21, HBA 5, HBD 1, PSA 107, QED 0.31
Compound (SMILES): CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
InChIKey: YMNKXLVORRKBPG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.51, ALogP 1.53, HBA 8, HBD 1, PSA 101.49, QED 0.6
Compound (SMILES): CSc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: MFXBSJCZJNBVBS-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 376.53, ALogP 5.55, HBA 4, HBD 1, PSA 28.8, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(N)=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: WVFMFLNOIRTDLL-VQHVLOKHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.5, ALogP 1.47, HBA 6, HBD 2, PSA 128.03, QED 0.62
Compound (SMILES): COc1cc2ccccc2cc1C(=O)O
InChIKey: RTBQQRFTCVDODF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 202.21, ALogP 2.55, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): NC(=O)NNc1cccc(Cl)n1
InChIKey: AZWPRMQNMVYBJE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 186.6, ALogP 0.73, HBA 3, HBD 3, PSA 80.04, QED 0.47
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1
InChIKey: XYIDQUXWQZDGEI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.43, ALogP 2.54, HBA 4, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CCc1nc2ccccc2n1CCC(C)C
InChIKey: RMDRCMAZBSLCAJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.33, ALogP 3.64, HBA 2, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(Cl)nn2)c(=O)c2ccccc12
InChIKey: PLUZKUCQLRDOKK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.7, ALogP 2.14, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)c1cnccn1)c1ccc(Oc2ccccc2)cc1
InChIKey: RVHYKEKDBURXLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.63, ALogP 5.15, HBA 7, HBD 1, PSA 102.24, QED 0.34
Compound (SMILES): CCOCCCNC(=O)N1CCOCC1
InChIKey: SVUNJQYVWMFJGC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 216.28, ALogP 0.45, HBA 3, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CSC(=S)N2CCOCC2)cc1
InChIKey: GJVKNAFKSFEUEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.48, ALogP 1.83, HBA 6, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=O)CC1SCCNC1=O
InChIKey: DMUXIRFITAAQKZ-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 264.35, ALogP 1.56, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2c3ccccc3nc-2c(-c2cccc(Br)c2)[nH]1
InChIKey: XSMQKIDAEVUBHU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.41, ALogP 4.55, HBA 4, HBD 2, PSA 70.25, QED 0.39
Compound (SMILES): CCCOc1ccc(OCCSc2ncccn2)cc1
InChIKey: VQSLXTREUCUJHH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.39, ALogP 3.44, HBA 5, HBD 0, PSA 44.24, QED 0.42
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccccc4)nc23)cc1OC
InChIKey: VGHFQWJXBGIPOF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.4, ALogP 5.41, HBA 5, HBD 0, PSA 48.65, QED 0.45
Compound (SMILES): CCN(CCNc1ccc([N+](=O)[O-])c2cccnc12)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BHINKXRDEGYZGR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.91, ALogP 3.92, HBA 6, HBD 1, PSA 105.44, QED 0.43
Compound (SMILES): CC(NC(=O)CSCc1ccccc1Br)c1ccccc1
InChIKey: JWVZVVCQKYBSJJ-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 364.31, ALogP 4.56, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(NN1C(=O)C2CC=C(Cl)CC2C1=O)c1ccncc1
InChIKey: JUGWUSGMZHMWEB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.72, ALogP 1.24, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KSUOQVLUPQLNQH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.15, ALogP 3.68, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): Cc1cc(NCc2cccnc2)no1
InChIKey: YCTIWOKDBYCFJC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 189.22, ALogP 1.99, HBA 4, HBD 1, PSA 50.95, QED 0.8
Compound (SMILES): CCOc1ccccc1Nc1nnc(-c2cc3cc(OC)ccc3oc2=O)s1
InChIKey: PVJJUPCTUCZRDL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 395.44, ALogP 4.46, HBA 8, HBD 1, PSA 86.48, QED 0.48
Compound (SMILES): CCCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O
InChIKey: PHJZSKMSOOLLJS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.34, ALogP 3.41, HBA 4, HBD 0, PSA 56.51, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccs3)SC2=S)cc1
InChIKey: YPWLBUPPYWZWNP-LCYFTJDESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.54, ALogP 3.15, HBA 6, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)c4C)CC3)c21
InChIKey: TZWQUVHMKXYPGQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 534.48, ALogP 4.01, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): CC(=O)c1ccc(Nc2nc(NCCO)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1
InChIKey: JBYDIXMNHVRPRH-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 439.32, ALogP 3.09, HBA 8, HBD 3, PSA 109.26, QED 0.43
Compound (SMILES): Cc1ccsc1C1C(C(=O)O)c2ccccc2C(=O)N1C
InChIKey: JUXHFEZICBJPFL-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 301.37, ALogP 3.05, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)c1ccco1
InChIKey: HAZAUKRJIIRAEV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.25, ALogP 2.15, HBA 5, HBD 0, PSA 76.82, QED 0.49
Compound (SMILES): COC(=O)C[C@@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4
InChIKey: HAVJATCHLFRDHY-JZTSUELASA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 531.6, ALogP 2.19, HBA 10, HBD 2, PSA 123.99, QED 0.48
Compound (SMILES): Cc1ccc(OC2C(O)COC2/C=C/C#Cc2ccc(C(C)(C)C)cc2)cc1
InChIKey: KGRHYZRZPIYURN-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.5, ALogP 4.41, HBA 3, HBD 1, PSA 38.69, QED 0.81
Compound (SMILES): CC1=NN(c2ccc(C(=O)OC(C)C)cc2)C(=O)/C1=C\C=C\c1ccco1
InChIKey: BVASLSKDOFWFFT-AGASNCOBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.4, ALogP 4.21, HBA 5, HBD 0, PSA 72.11, QED 0.59
Compound (SMILES): CCCCn1c(S)nnc1-c1csc(CCC)c1
InChIKey: NSQOMZQFSFJLBA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.45, ALogP 4.05, HBA 5, HBD 1, PSA 30.71, QED 0.81
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSC(=O)c2ccccc2)c1
InChIKey: PXVBDIWTWOBFKS-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 313.38, ALogP 3.4, HBA 4, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccccn2)CC1.O=C(O)C(=O)O
InChIKey: HDPHOYFWRQZBHH-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 249.31, ALogP 1.36, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: XFNCTCYYVGIOJU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.98, ALogP 2.76, HBA 7, HBD 1, PSA 97.19, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: OADNNBYIIHXSPK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 345.79, ALogP 4.1, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2cnc3sc(N4CCCC4)nn3c2=O)cc1
InChIKey: SARHLGZZESELAS-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 413.5, ALogP 2.47, HBA 8, HBD 1, PSA 88.83, QED 0.67
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21
InChIKey: LLPFFRBUBVWHGI-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 351.32, ALogP 0.48, HBA 7, HBD 2, PSA 129.79, QED 0.76
Compound (SMILES): N#Cc1cc2c(ccc3ccccc32)oc1=O
InChIKey: DRKGVTRICWHXPE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 221.22, ALogP 2.82, HBA 3, HBD 0, PSA 54, QED 0.43
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: QSFGWERUKICPEO-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 309.77, ALogP 2.75, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: CYGFKJCPIASROP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 510.51, ALogP 3.03, HBA 10, HBD 1, PSA 139.42, QED 0.26
Compound (SMILES): CCCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21
InChIKey: ZXVBCIOVJGHFDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.42, ALogP 3.09, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)c1
InChIKey: CPMMMEFZBBQKCS-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.86, ALogP 3.86, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: OTEGGHCSNZVVCF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.42, ALogP 2.35, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)n1-c1ccc(F)cc1
InChIKey: CEAKGGXRQYCQOR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.47, ALogP 2.97, HBA 6, HBD 0, PSA 84.99, QED 0.55
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](C)[C@H]1CCCO
InChIKey: ISYVWBOTSLAMAM-ZSZQSSIHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.43, ALogP 2.6, HBA 4, HBD 2, PSA 67.79, QED 0.77
Compound (SMILES): C=CCOc1cccc(CNCc2ccncc2)c1
InChIKey: QUMFDIMGKGQQDM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.33, ALogP 2.94, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CCCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: KLLJJRPAXNCRMB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.35, ALogP 3.24, HBA 3, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NCC(c1cccnc1)N1CCc2ccccc2C1
InChIKey: CZOLGKNFTGIGPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.57, ALogP 3.48, HBA 5, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: YAEDBKZSUPGGTE-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 415.52, ALogP 1.79, HBA 5, HBD 0, PSA 78, QED 0.67
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCN(c3cnccn3)CC2)c1
InChIKey: PWMYPCMVZDYOFQ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.45, ALogP 3.13, HBA 6, HBD 1, PSA 76.58, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(C(O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: OPZYKJXPYQSPLO-QPJJXVBHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.45, ALogP 2.96, HBA 5, HBD 1, PSA 69.85, QED 0.6
Compound (SMILES): CC(C)c1cccc2cc3c(nc12)-c1cccc(=O)n1C3
InChIKey: AYZQOUBKFYWKKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.34, ALogP 3.55, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIKey: KTWBNQWHIGEPHF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.41, ALogP 2, HBA 6, HBD 2, PSA 110.8, QED 0.71
Compound (SMILES): COc1cccc(C2OC(=O)c3ccccc3N2C(C)=O)c1OC(C)=O
InChIKey: DJAUIKANDHEFEV-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 355.35, ALogP 2.84, HBA 6, HBD 0, PSA 82.14, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)N(C)C)cc1
InChIKey: UAIMULSXTPBYPA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 222.24, ALogP 1.71, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)SC1=S
InChIKey: MHMKWRMLSVEIRZ-YPKPFQOOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.45, ALogP 3.63, HBA 4, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=C(\CC)NN2CCCCC2c2cccnc2)C(=O)NC1=S
InChIKey: KLIVFQNIEUVTIW-FBMGVBCBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.56, ALogP 2.82, HBA 6, HBD 2, PSA 77.57, QED 0.41
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)C1c1ccc(C)o1
InChIKey: WELQVDODJWBSAB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.39, ALogP 2.82, HBA 6, HBD 1, PSA 89.21, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)CN(C)CCOc2ccccc2)ccc1Br.O=C(O)C(=O)O
InChIKey: AYCRWNPBILURCO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.28, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(c1ccc(=O)oc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: NXDMJAXCOAEHFP-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 374.44, ALogP 3.19, HBA 4, HBD 0, PSA 53.76, QED 0.7