lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2c(C(=O)NC(C)(C)C)oc3ccccc23)cc1
InChIKey: RDTUTYZFHMQZRL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 4.28, HBA 4, HBD 2, PSA 74.58, QED 0.71
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)NC1CCCc2ccccc21
InChIKey: PRGXMNNAQAKMQG-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 378.22, ALogP 3.39, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): O=C(CC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: JRUMSYUUGSWXGX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.54, ALogP 2.2, HBA 7, HBD 1, PSA 100.43, QED 0.6
Compound (SMILES): CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: QCQWCDXVGWKAQD-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 330.35, ALogP 3.53, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c1cccnc1
InChIKey: OEIVZIJQHGFWMX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.48, ALogP 4.45, HBA 6, HBD 2, PSA 89.55, QED 0.57
Compound (SMILES): CCOc1nc(-c2ccccc2)c2cc(C)ccc2n1
InChIKey: UDGJZSXUVSFHSV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.33, ALogP 4, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)sc1nc(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)n12
InChIKey: HEHZBUFIMGGCMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.24, ALogP 3.68, HBA 6, HBD 0, PSA 56.37, QED 0.51
Compound (SMILES): CCCCOc1ccc(CNC(=O)C2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)cc1
InChIKey: YXLWROIFQZLHHT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.64, ALogP 4.66, HBA 7, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): CCc1cc(=O)oc2c3c(cc(OCC(=O)Nc4cccnc4)c12)OC(C)(C)CC3
InChIKey: HYTBGBFBMYXFFD-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 408.45, ALogP 3.87, HBA 6, HBD 1, PSA 90.66, QED 0.64
Compound (SMILES): Sc1nc2ccccc2c2nc(-c3ccccc3Cl)nn12
InChIKey: OZYHILMZKLCKBJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.79, ALogP 3.89, HBA 5, HBD 1, PSA 43.08, QED 0.43
Compound (SMILES): O=C1N(CN2CCOCC2)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: MOCXQFVQVUKMHM-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 363.42, ALogP 2.04, HBA 4, HBD 2, PSA 68.8, QED 0.75
Compound (SMILES): CCCc1noc2c1C(c1ccoc1)C(C#N)=C(N)N2
InChIKey: ANVKSVYJUJLKDF-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 270.29, ALogP 2.47, HBA 6, HBD 2, PSA 101.01, QED 0.89
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)ccnc1N1CCOCC1
InChIKey: UPSAFUFPYLXOKM-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 283.31, ALogP 2.6, HBA 4, HBD 0, PSA 49.15, QED 0.85
Compound (SMILES): CCOc1cc(C#N)c(NC(=O)c2ccnn2C)cc1OCC
InChIKey: FLXSBWWBHUNJLQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.35, ALogP 2.34, HBA 6, HBD 1, PSA 89.17, QED 0.88
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccco2)N2CCCC2)cc1
InChIKey: FWYWQUIPIDSQHB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.39, ALogP 2.86, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccc3snnc3c2)cc1
InChIKey: DIYJGMZWEIUQJI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.39, ALogP 3.4, HBA 5, HBD 2, PSA 70.15, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc([C@@H](Nc2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: IEHZRRMDWJJZBT-HXUWFJFHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.4, ALogP 5.05, HBA 5, HBD 2, PSA 88.29, QED 0.38
Compound (SMILES): Cl.Nc1c2ccccc2nc2ccccc12
InChIKey: FTGPOQQGJVJDCT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COc1ccc(CNc2nc(C)cc(C)c2C#N)cc1
InChIKey: RITHLVDLOSGTNG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 3.19, HBA 4, HBD 1, PSA 57.94, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1OC
InChIKey: LJRVUMYOPHRDLF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 495.6, ALogP 3.49, HBA 6, HBD 0, PSA 79.39, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C
InChIKey: SMZIUPFYEYEBSA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.98, ALogP 3.61, HBA 7, HBD 1, PSA 81.39, QED 0.42
Compound (SMILES): COC(=O)C1[C@H]2SC(C)(C)C(C(=O)OC)N2C(=O)N1Cc1nc2ccccc2s1
InChIKey: UPDHXCLTAKSNMK-YMAMQOFZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.53, ALogP 2.47, HBA 8, HBD 0, PSA 89.04, QED 0.68
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F
InChIKey: MVKCHAAXRNTDBW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.74, ALogP 3.23, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): CC(=O)CSCc1ccccn1
InChIKey: HDVYPXHPWJTNAK-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 181.26, ALogP 1.9, HBA 3, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CCCCC(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: HAQCGFVINUGJBS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 229.26, ALogP 2.18, HBA 5, HBD 1, PSA 85.13, QED 0.62
Compound (SMILES): Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1
InChIKey: HELUOSHJNFATAM-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.4, ALogP 1.43, HBA 6, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIKey: YPNKTEKKOLJKON-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 271.4, ALogP 4.04, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCOC(=O)C1C(=O)C=C(/C=C/c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: YXFSTVHDFBILBL-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.87, ALogP 5.22, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: NUGZXTKAEJLTTP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.29, ALogP 2.15, HBA 7, HBD 0, PSA 74.45, QED 0.79
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N(Cc1cccs1)C1CC1
InChIKey: ZJTQJHMOQBMQOB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439, ALogP 3.99, HBA 4, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): Cc1oc2c(c1C(=O)NCCO)CCCC2
InChIKey: NWFUDYDTIKJGTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.27, ALogP 1.19, HBA 3, HBD 2, PSA 62.47, QED 0.81
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: PCYOBDVYBZDLGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.47, ALogP 1.9, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): Cc1ccccc1NC(=O)CCOc1ccccc1
InChIKey: RFWPEAVIJPPOEL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.32, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1cc2c(cc1NC(=O)Cc1ccc(C)cc1)oc1ccccc12
InChIKey: DUGQUFSMSKJFLC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.4, ALogP 5.08, HBA 3, HBD 1, PSA 51.47, QED 0.56
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1S(C)(=O)=O
InChIKey: QHLAYIJLTRDSOE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 206.18, ALogP -0.87, HBA 7, HBD 0, PSA 107.99, QED 0.46
Compound (SMILES): OCCOCCNc1[nH]cnc2ncnc1-2
InChIKey: UYXHZMSJRMCVFC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 223.24, ALogP -0.27, HBA 6, HBD 3, PSA 95.95, QED 0.58
Compound (SMILES): Cc1ccc(C2=NCC(=O)Nc3ccc(Br)cc32)cc1
InChIKey: KVXRLJHLTJKYKB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.2, ALogP 3.55, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)o1
InChIKey: PJDQCOBHWQSBSN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.15, ALogP 4.26, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4ccccc4C(F)(F)F)ccc3F)CC2)c1
InChIKey: UOEAQBQZJAMCAE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 535.56, ALogP 5.22, HBA 4, HBD 1, PSA 69.72, QED 0.45
Compound (SMILES): COc1cc(C(=O)NCCOc2ccccc2C)c(Br)c(OC)c1OC
InChIKey: WANHIGORGYAFOW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.29, ALogP 3.59, HBA 5, HBD 1, PSA 66.02, QED 0.66
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccncc2)ccc1C#N
InChIKey: PSOFEUJECPFMAT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.36, ALogP 2.67, HBA 6, HBD 0, PSA 75.87, QED 0.62
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1nc(C)nc2c1nnn2Cc1ccccc1Cl
InChIKey: AQKBHDJDMXCWOH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.85, ALogP 2.44, HBA 9, HBD 0, PSA 109.09, QED 0.43
Compound (SMILES): Cc1ccc(CN2CCN(Cc3c[nH]nc3-c3ccccc3)CC2CCO)o1
InChIKey: PNLUURDRUUZNQH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.49, ALogP 3.05, HBA 5, HBD 2, PSA 68.53, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)C1CCCCC1
InChIKey: JNQOJGREFSDASH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.49, ALogP 3.99, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): N#CCCN(Cc1cccnc1)C(=S)Nc1ccccc1Cl
InChIKey: OTDDGCGPHPGYCH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.84, ALogP 3.85, HBA 3, HBD 1, PSA 51.95, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C(=O)CC(O)(C(F)F)O2
InChIKey: QODJXMCLPVAXSU-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 244.19, ALogP 1.61, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1cccnc1
InChIKey: LMIHHPNSSJCMDI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.25, ALogP 2.01, HBA 5, HBD 1, PSA 94.36, QED 0.66
Compound (SMILES): FC(F)(F)c1ccccc1-n1c(S)nnc1-c1cnccn1
InChIKey: OATXUJVUGQPUHK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.3, ALogP 3.03, HBA 6, HBD 1, PSA 56.49, QED 0.74
Compound (SMILES): O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccncc1
InChIKey: YMXPHIUXSVRXNM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.93, ALogP 4.38, HBA 7, HBD 0, PSA 106.53, QED 0.29
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIKey: CMJOYFGZMOISQC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.42, ALogP 3.68, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc(NCCOc3ccc(F)cc3)n2C)n(C)c1=O
InChIKey: SHOSFUDBVRCKSW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.35, ALogP 0.6, HBA 8, HBD 1, PSA 83.08, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCc3ccc(Cl)cc3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: SJVYQRBAHIOAHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 502.01, ALogP 8.2, HBA 4, HBD 0, PSA 30.71, QED 0.26
Compound (SMILES): O=C(Oc1ccc(-c2nc(-c3ccccn3)no2)cc1)c1ccccc1
InChIKey: XNTSMZKXUMZXID-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.34, ALogP 4.02, HBA 6, HBD 0, PSA 78.11, QED 0.41
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1
InChIKey: RHOYOIPAPDXKIJ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 518.41, ALogP 3.14, HBA 6, HBD 3, PSA 130.6, QED 0.31
Compound (SMILES): C=CCn1c(COc2ccc(OC)cc2)nnc1SCn1nnc2ccccc2c1=O
InChIKey: NLJUTIUXBXRSBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.5, ALogP 2.91, HBA 10, HBD 0, PSA 96.95, QED 0.29
Compound (SMILES): Clc1nc2ccccc2nc1-c1ccccc1
InChIKey: KPGPIQKEKAEAHM-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 240.69, ALogP 3.95, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): COc1ccnc(Oc2ccccc2)c1C(=O)N=CNOCc1ccccc1
InChIKey: GWNXDFDJFLUTRN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.4, ALogP 3.77, HBA 5, HBD 1, PSA 82.04, QED 0.28
Compound (SMILES): CCCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIKey: XNIVOPSVZKMGRB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.38, ALogP 3.96, HBA 3, HBD 1, PSA 59.16, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NCCC2)cc1
InChIKey: VUOHLZBDUGRFMG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 238.31, ALogP 1.47, HBA 3, HBD 1, PSA 58.53, QED 0.85
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1Cl
InChIKey: RBIAGCKCFJYTQH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.17, ALogP 4.04, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Clc1ccc(Nc2ccc(NCc3ccccc3)nn2)cc1
InChIKey: FYMQMOFILXRCEY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.79, ALogP 4.49, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): O=C1N=C(N2CCCCC2)S/C1=C\c1c[nH]nc1-c1ccccc1
InChIKey: ZDXUFFRKWSIPHQ-PTNGSMBKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.44, ALogP 3.53, HBA 4, HBD 1, PSA 61.35, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)NNC(=O)c2ccc(CC)s2)cc1
InChIKey: HZLSRUIHUBEGHH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.41, ALogP 3.18, HBA 4, HBD 3, PSA 79.46, QED 0.74
Compound (SMILES): O=C(Cn1c2ncccc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: CZUIVEAUKZTPEJ-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 412.37, ALogP 3.84, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIKey: XIITZUMBMAQOME-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.93, ALogP 3.85, HBA 6, HBD 1, PSA 84.71, QED 0.38
Compound (SMILES): Cc1ccc(Oc2ccc(C(=N)NO)cc2)cc1C
InChIKey: UPLBLYBLXFEMEY-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 256.31, ALogP 3.4, HBA 3, HBD 3, PSA 65.34, QED 0.45
Compound (SMILES): COc1cccc(-c2nc(-c3cccs3)no2)c1
InChIKey: YCPYSZXBSIVBQG-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 258.3, ALogP 3.47, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CSc2[nH]cnc3nncc2-3)cc1
InChIKey: QCUPAAXQADNDMS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.36, ALogP 2.04, HBA 6, HBD 2, PSA 92.79, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: WOYXTNYWFYWXFO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.29, ALogP 2.49, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: KDOMUCROZLBGCX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.29, ALogP 2.57, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): Cc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: MUOALOVJNYBUPD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.45, ALogP 3.71, HBA 6, HBD 1, PSA 82.06, QED 0.49
Compound (SMILES): O=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: VUUNOJLTZTZKLG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 2.05, HBA 8, HBD 1, PSA 110.72, QED 0.6
Compound (SMILES): COC(=O)CNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: FPBSYGWMNDVHDO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.52, ALogP -0.58, HBA 9, HBD 2, PSA 145.57, QED 0.4
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2CCN(C3CCCC3)C(=O)C2)no1
InChIKey: USLDQWWJOJDNAL-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 415.52, ALogP 3.2, HBA 6, HBD 0, PSA 75.88, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)CC(C)=O)c1
InChIKey: CYZJVFQRXSTWHE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 207.23, ALogP 1.61, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1OC
InChIKey: KJQGNSAVFWNSCJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 375.38, ALogP 4.16, HBA 6, HBD 1, PSA 86.48, QED 0.56
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ZPHKIJHPMZCGOP-MQGQQMBBSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 534.68, ALogP 5.04, HBA 5, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): Cc1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C(N)=O)c1C
InChIKey: YNSTUOJBGLSFEP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.49, ALogP 4.93, HBA 4, HBD 2, PSA 85.08, QED 0.51
Compound (SMILES): CCCCOC(=O)c1cc(O)nc(O)n1
InChIKey: AKSYFXKHZGSZNB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.21, ALogP 0.84, HBA 6, HBD 2, PSA 92.54, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C)NC1=C(N2)OC(c2cccc(O)c2)C1=O
InChIKey: ILYRAUPNFIOSHV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.34, ALogP 3.36, HBA 5, HBD 3, PSA 70.59, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(c2nc(-c3ccc(C)cc3)nc3ccccc23)CC1
InChIKey: BDYBDKMNRGTAJB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.52, ALogP 4.94, HBA 5, HBD 0, PSA 41.49, QED 0.48
Compound (SMILES): Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)o1
InChIKey: XSGDZKYDEPMTES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.4, ALogP 2.96, HBA 7, HBD 1, PSA 80.49, QED 0.77
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccnc2ccccc12
InChIKey: JVHWBHPVPVXPGS-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 362.42, ALogP 3.15, HBA 6, HBD 2, PSA 96.45, QED 0.53
Compound (SMILES): CN(C(=O)c1ccc2c(c1)OCO2)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: CWRIANJJWOZZOY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.49, ALogP 3.64, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): Cn1c(CCN2CCCCC2)nc2cc(NC(=O)Nc3ccccc3)ccc21
InChIKey: WJANBGLASHBYEI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.49, ALogP 4.25, HBA 4, HBD 2, PSA 62.19, QED 0.7
Compound (SMILES): COC(=O)c1oc2nc(C)cc(C)c2c1N
InChIKey: YLWSLDLOSJQFTR-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 220.23, ALogP 1.81, HBA 5, HBD 1, PSA 78.35, QED 0.74
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)c1C
InChIKey: NEMMCYPCOMZPEE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.58, ALogP 3.77, HBA 5, HBD 2, PSA 89.95, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)c1
InChIKey: MVZBVRLRNMPWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 524.42, ALogP 2.78, HBA 7, HBD 2, PSA 118.22, QED 0.34
Compound (SMILES): Cc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(C)cc2)cc1
InChIKey: UFVGNLZUNWOIDC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.38, ALogP 4.76, HBA 4, HBD 1, PSA 64.94, QED 0.58
Compound (SMILES): CCCCCn1c(CCNC(=O)c2cccs2)nc2ccccc21
InChIKey: IGESIESSZHZJCQ-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 341.48, ALogP 4.26, HBA 4, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): C=CCNc1nc(-c2c(C)nc3sccn23)cs1
InChIKey: MMHIRVLAFWRBAH-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.39, ALogP 3.43, HBA 6, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): O=C(O)c1cc(Cl)cc(Cc2cc(Cl)cc(C(=O)O)c2O)c1O
InChIKey: MYWSNMYFEXILSQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.15, ALogP 3.39, HBA 4, HBD 4, PSA 115.06, QED 0.67