lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NN(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])o1
InChIKey: BIDRDWOISBHOOP-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 323.31, ALogP 3.67, HBA 5, HBD 1, PSA 88.62, QED 0.57
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: OCSKDUOZZKXBRI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.42, ALogP 4.38, HBA 5, HBD 2, PSA 91.65, QED 0.48
Compound (SMILES): Cc1nn(C)c(Cl)c1/C=C/C(=O)O
InChIKey: ODPSFNRSRKYGOG-ONEGZZNKSA-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 200.62, ALogP 1.48, HBA 3, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(N)=O)c(N)c2c1-c1ccc(OC)cc1
InChIKey: AWXCJJREUQNYBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.45, ALogP 3.14, HBA 7, HBD 2, PSA 117.53, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccccc1Cl
InChIKey: CYGLMCJSEKWALP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.91, ALogP 2.55, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1nn(C(C)C(=O)NCC2CCCO2)c(C)c1[N+](=O)[O-]
InChIKey: ZBVIZKKEENXYKH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.33, ALogP 1.26, HBA 6, HBD 1, PSA 99.29, QED 0.65
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N(C)C2CCCc3ccccc32)no1
InChIKey: ZNCUWEHKRXWUNV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 408.52, ALogP 5.13, HBA 5, HBD 0, PSA 55.57, QED 0.53
Compound (SMILES): O=c1c(Cc2ccccc2O)c(O)nc2n1CCCS2
InChIKey: JWHURUMENGNVQC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 290.34, ALogP 1.74, HBA 6, HBD 2, PSA 75.35, QED 0.82
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1
InChIKey: ZWVIAVYOZIDSAK-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 387.51, ALogP 2.64, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): CCN=C(S)NNC(=O)c1csc2c1CCCC2
InChIKey: GJWHVDATGZDPFE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.42, ALogP 2.17, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): Cc1cnc(NC(=O)CN2CCCCC2)s1.[O-][Cl+3]([O-])([O-])O
InChIKey: BDAYWIPYIFAABR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.34, ALogP 1.88, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): O=C(O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: YIJFUZLNVSGATG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(Nc3ccccc3)sc2Cl)cc1
InChIKey: YLEQKMDWMDTCQI-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 364.88, ALogP 4.68, HBA 5, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc2ncsc2c1
InChIKey: IXOYMIUQSYKGNJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.33, ALogP 2.43, HBA 5, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): CN(C)C(/C=C/Nc1ccc(F)cc1)=C(C#N)C#N
InChIKey: DPRSNFCEBROVIO-BQYQJAHWSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 256.28, ALogP 2.61, HBA 4, HBD 1, PSA 62.85, QED 0.66
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCC(OC)OC)C1
InChIKey: XPDQTFZWILVNRS-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 = 10 nM (pChEMBL 8)
Descriptors: MW 322.43, ALogP 0.17, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): C=CCNCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: AZXLNJFTZMDPEN-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.4, ALogP 3.52, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): Cn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIKey: GNRDOSDAWZCYSK-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 325.39, ALogP 3.5, HBA 6, HBD 0, PSA 49.17, QED 0.69
Compound (SMILES): COC(=O)CCCC(=O)N1CCOCCN(C(=O)CCCC(=O)OC)CCOCC1
InChIKey: GLDWTAOVLTUKIJ-UHFFFAOYSA-N
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.5, ALogP 0.38, HBA 8, HBD 0, PSA 111.68, QED 0.51
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2
InChIKey: GTLJNMKNZIBMTB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.42, ALogP 0.94, HBA 6, HBD 1, PSA 97.83, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)c1
InChIKey: QTCFMKMOKHEGJS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.48, ALogP 3.02, HBA 7, HBD 2, PSA 93.21, QED 0.57
Compound (SMILES): CCN(C(=O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1)c1ccccc1
InChIKey: MEDUAHQQOYXMKJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.42, ALogP 4.27, HBA 5, HBD 1, PSA 88.37, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(N/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(C#N)c1C
InChIKey: GGELWFMWGWAPNJ-GDNBJRDFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.47, ALogP 2.99, HBA 8, HBD 2, PSA 128.6, QED 0.42
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1nccnc1C(=O)O
InChIKey: PSFBZPMKHLOAHQ-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 459.31, ALogP 3.87, HBA 6, HBD 2, PSA 110, QED 0.57
Compound (SMILES): CCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: MOLWIFIRQYWJNC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.52, ALogP 1.99, HBA 4, HBD 3, PSA 104.37, QED 0.61
Compound (SMILES): CC(C)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: UXNLLCRYHOHOSH-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 323.85, ALogP 3.25, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Cl.Nc1ccc(Oc2cc(N)cc(Oc3ccccc3)c2)cc1
InChIKey: MIIFMUKIKSWWKP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.34, ALogP 4.44, HBA 4, HBD 2, PSA 70.5, QED 0.7
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CN(C)C1(CNC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)CCCCC1
InChIKey: CNAMLLULYJMNRH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  668 nM (pChEMBL 6.175000190734863)
Descriptors: MW 442, ALogP 4.58, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): Fc1cnc(Cl)nc1N1CCN(c2ccccc2)CC1
InChIKey: PGYHXRHGVIESJF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.75, ALogP 2.6, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)NN=C1CCCC1
InChIKey: PIIXHXYQSSMQCO-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 273.34, ALogP 1.39, HBA 3, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)cc2CC1C
InChIKey: LQPBHMPUBWQJNJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.03, ALogP 3.35, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1
InChIKey: VISMZGCRWFLWBH-ZHZULCJRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.44, ALogP 4.18, HBA 6, HBD 2, PSA 144.48, QED 0.38
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: LLQDLOAMOQIOGT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(O)cc2)nc1C
InChIKey: QGMNQLWUZZSFTO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.5, ALogP 3.72, HBA 8, HBD 1, PSA 106.03, QED 0.52
Compound (SMILES): CCCCn1c(=O)cc(N2CCOCC2)[nH]c1=O
InChIKey: CSRZEZJZWYVBFK-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 253.3, ALogP 0.17, HBA 5, HBD 1, PSA 67.33, QED 0.83
Compound (SMILES): CC(=O)c1cccc(NC(S)=NC2CC2)c1
InChIKey: RZZLGFMZMXMPRA-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 234.32, ALogP 2.75, HBA 2, HBD 2, PSA 41.46, QED 0.37
Compound (SMILES): NC(=O)c1ccccc1NS(=O)(=O)Cc1ccccc1
InChIKey: KRUDKHHRBADFQT-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 290.34, ALogP 1.73, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1
InChIKey: BJCACCQONYDYDB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 511.03, ALogP 3.32, HBA 6, HBD 1, PSA 116.22, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C
InChIKey: XOXZOTAMURRIRX-YVLHZVERSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.38, ALogP 3.19, HBA 4, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: ODYFMVPOLQSSRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.51, ALogP 4.33, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)OCc1nc(-c2ccc(F)cc2)cs1
InChIKey: CZYMZVDFEUKTGG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.36, ALogP 4.04, HBA 4, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): CCCN1CCN(C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)CC1
InChIKey: OHJOQJGUFIETSN-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 415.53, ALogP 2.84, HBA 6, HBD 0, PSA 64.01, QED 0.7
Compound (SMILES): COc1cccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1OC
InChIKey: UKDVZRYOMAZAIW-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 344.41, ALogP 3.12, HBA 4, HBD 1, PSA 71.63, QED 0.82
Compound (SMILES): O=C1C2CCCN2C(c2ccccc2)N1c1ccc(F)cc1
InChIKey: WTGQSROIIWLTRZ-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.35, ALogP 3.34, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCc1ccccn1
InChIKey: VZBQDNPBMPSBCT-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 437.52, ALogP 2.81, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PBGOJTQTDDSPFQ-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 394.47, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): CC(C)CC(=O)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIKey: ZGGJRWQEWLQLEB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.36, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1noc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1[N+](=O)[O-]
InChIKey: PDFUGQXQJQWLBI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.17, ALogP 4.41, HBA 7, HBD 1, PSA 124.3, QED 0.51
Compound (SMILES): COS(=O)(=O)[O-].Cn1nnc(CC[N+](C)(C)C)n1
InChIKey: MSFSCYANLKCIRX-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.24, ALogP -0.54, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(OC)c2)C2=C1CC(C)(C)CC2=O
InChIKey: GJIXWXMGICNNDY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 481.63, ALogP 5.43, HBA 6, HBD 0, PSA 65.07, QED 0.48
Compound (SMILES): Cc1csc(SCc2ccc(C(=O)O)cc2)n1
InChIKey: NODWFSIKRNTPCY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.36, ALogP 3.44, HBA 4, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)nn1
InChIKey: KMASFUNHMSGLDH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 445.41, ALogP 3.08, HBA 9, HBD 1, PSA 167.46, QED 0.42
Compound (SMILES): CN(C)c1ccc2c(c1)N=C(c1ccco1)OP2(=S)N1CCOCC1
InChIKey: WWABCQYCGOTNPE-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 377.41, ALogP 2.72, HBA 6, HBD 0, PSA 50.44, QED 0.77
Compound (SMILES): CCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)C12
InChIKey: VSOVJDMDOBUTKW-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.87, ALogP 2.86, HBA 6, HBD 1, PSA 88.07, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1C
InChIKey: JIXQVUHZRBEPMA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.33, ALogP 2.4, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CC(C)C(OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)NC(N)=O
InChIKey: YEBQVXPRXCZSIZ-GQCTYLIASA-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 334.33, ALogP 1.19, HBA 6, HBD 2, PSA 116.95, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(C)cc1
InChIKey: XDDKMDRGDDKWJX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.41, ALogP 3.51, HBA 7, HBD 1, PSA 81.93, QED 0.71
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: KDGFUSZPPZFVQQ-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 553.44, ALogP 5.83, HBA 7, HBD 1, PSA 107.09, QED 0.27
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2C)s1
InChIKey: CEGRDYNAZJVWJD-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.59, ALogP 2.66, HBA 11, HBD 1, PSA 111.37, QED 0.42
Compound (SMILES): O=S(=O)(c1c[nH]cn1)N1CCCCCC1
InChIKey: UKPRZQMYJGQURM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 229.3, ALogP 0.97, HBA 3, HBD 1, PSA 66.06, QED 0.82
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1
InChIKey: MOLRIJRHVTWNQD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.49, ALogP 2.07, HBA 6, HBD 1, PSA 101.37, QED 0.64
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QSGVPHWBMWMTEV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.38, ALogP 0.32, HBA 6, HBD 3, PSA 118.04, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIKey: NHQDXHFBZAHYSD-JXMROGBWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.4, ALogP 3.85, HBA 6, HBD 1, PSA 94.69, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(Cl)nc2)cc1
InChIKey: LJXCYGWGHXDMCP-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 290.75, ALogP 2.72, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): COc1ccc2oc(=O)c(-c3nc(C)cs3)cc2c1
InChIKey: JRPVSVZSUPSYOM-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 273.31, ALogP 3.23, HBA 5, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: OOXCZOZTAGOHOH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.57, ALogP 2.23, HBA 9, HBD 1, PSA 118.56, QED 0.36
Compound (SMILES): Fc1cccc(Cl)c1CSc1nnc(-c2ccncc2)o1
InChIKey: LYGRNBTYIUNQHN-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 321.76, ALogP 4.22, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C3CCN(Cc4cccc(C(F)(F)F)c4)CC3)[nH]n2)cc1
InChIKey: LISDNWVPJBZAES-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 415.46, ALogP 5.48, HBA 3, HBD 1, PSA 41.15, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NC2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1OC
InChIKey: GVEJCOKVPOSDNT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 425.53, ALogP 3.15, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): Cc1cc(CNC(=O)c2cccnc2Cl)c2ccccc2n1
InChIKey: ITPZGQFALHQYLC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.77, ALogP 3.52, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): c1ccc(N2CCN(Cc3ccnc4ccccc34)CC2)cc1
InChIKey: HRCITNWLOQMDGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.41, ALogP 3.56, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccco1)Cc1cc2ccccc2nc1O
InChIKey: IAIWHOLWMCJGRD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.44, ALogP 4.06, HBA 5, HBD 1, PSA 83.64, QED 0.52
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: FOUCUCMUTILNFC-ZJMWYTODSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.52, ALogP 3.18, HBA 9, HBD 1, PSA 129.3, QED 0.54
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: YWNFAMSUZKNDHO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 432.43, ALogP 2.15, HBA 7, HBD 1, PSA 114.63, QED 0.66
Compound (SMILES): OCCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIKey: ILWVRVJPGIIYNZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.43, ALogP 3.54, HBA 4, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): CC(=O)N(CCP(=O)(c1ccccc1)c1ccccc1)Cc1ccco1
InChIKey: XGZXJULCFGCACD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 367.39, ALogP 3.64, HBA 3, HBD 0, PSA 50.52, QED 0.6
Compound (SMILES): CC(Cc1ccccc1)NC(=O)CCCCC(=O)NC(C)Cc1ccccc1
InChIKey: GMHMUINNIBNVCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.53, ALogP 4.04, HBA 2, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ncccn12
InChIKey: ZZSGAPIDBIVQPQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.47, ALogP 4.28, HBA 6, HBD 1, PSA 54.69, QED 0.57
Compound (SMILES): CN1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: LRSSLFRPVMFDRE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.34, ALogP 1.52, HBA 4, HBD 0, PSA 49.62, QED 0.46
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIKey: SGCDODFPFNSICQ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 401.49, ALogP 2.08, HBA 5, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCOCCN(C)C.O=C(O)C(=O)O
InChIKey: WDBKJAJZKYCNML-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 283.8, ALogP 3.03, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)CCCn2ccc([N+](=O)[O-])n2)n(Cc2ccc(F)cc2)n1
InChIKey: WDCALXKWGOLMQY-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 386.39, ALogP 2.9, HBA 7, HBD 1, PSA 107.88, QED 0.47
Compound (SMILES): COc1ccccc1/C=C/CN1CCCC(CO)(Cc2cccc(Cl)c2)C1
InChIKey: VCCRFAZUYUPLNS-WEVVVXLNSA-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 385.94, ALogP 4.68, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C
InChIKey: SYEPVLNXRVXGNS-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 345.47, ALogP 3.75, HBA 6, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: KORBBBCIBHEEED-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 405.55, ALogP 3.9, HBA 4, HBD 2, PSA 71, QED 0.45
Compound (SMILES): CC1CN(Cc2ccccc2Cl)CC(C)O1
InChIKey: WIZYVZWLXIGLSO-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 239.75, ALogP 2.95, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C=CCNCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: ABRYSULFRPSJPY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.43, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1
InChIKey: SLLHROHPQLXAIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.45, ALogP 2.93, HBA 5, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): CCCN(CC1CC1)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: YMLVNKJKFDIKQS-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 425.58, ALogP 1.84, HBA 5, HBD 1, PSA 78.95, QED 0.67