lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: ZIBRCESPLRHTBI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.48, ALogP 4.99, HBA 2, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)CC1
InChIKey: NTTUGQNAPFEIED-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.49, ALogP 2.32, HBA 8, HBD 0, PSA 103.2, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCCCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1
InChIKey: QPAMIRIOUJCVGZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 510.62, ALogP 3.71, HBA 8, HBD 1, PSA 89.03, QED 0.37
Compound (SMILES): CCOc1ccc(-c2[nH]nc(C)c2-c2ccccn2)c(O)c1
InChIKey: YVYRHORAWUBTLH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.34, ALogP 3.55, HBA 4, HBD 2, PSA 71.03, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: PCAKRDDWPJPCSL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.43, ALogP 4.48, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): O=C(NC(=S)NCc1ccco1)c1ccccc1
InChIKey: FGNUUGTXSUYAAW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.32, ALogP 2.08, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): CCc1ccc2c(c1)c(N=NC1=NC(=O)CS1)c(O)n2CC
InChIKey: PSQRPUNVKZWTEY-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 316.39, ALogP 3.64, HBA 6, HBD 1, PSA 79.31, QED 0.88
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)cc1
InChIKey: PKSIUJFCKSUNTK-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 413.5, ALogP 4.01, HBA 8, HBD 0, PSA 79.38, QED 0.41
Compound (SMILES): CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1
InChIKey: NYDLPFOLYIOTGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.33, ALogP 2.35, HBA 6, HBD 0, PSA 64.8, QED 0.81
Compound (SMILES): CCCCC(=O)Nc1nnc(C2=COCCO2)o1
InChIKey: TXXFLYZMXYZRBR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 253.26, ALogP 1.54, HBA 6, HBD 1, PSA 86.48, QED 0.86
Compound (SMILES): CC1CC(C)(C)Nc2ccc(N=O)cc21
InChIKey: GDYNILYLBAKRLE-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 204.27, ALogP 3.78, HBA 3, HBD 1, PSA 41.46, QED 0.71
Compound (SMILES): COc1ccc2c(c1)SC(C)CC2=O
InChIKey: RXQSTOOILJTLMH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 208.28, ALogP 2.76, HBA 3, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCC2CCCO2)cc1
InChIKey: UTMYTSQWDNKZIG-LDADJPATSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.41, ALogP 2.65, HBA 4, HBD 2, PSA 80.57, QED 0.78
Compound (SMILES): CC(Cl)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2
InChIKey: JVZYVWZSCBWRSV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.81, ALogP 3.18, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): COc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2CCO)c(F)c1
InChIKey: LAFVDMZDNKVBLI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.49, ALogP 3.38, HBA 4, HBD 2, PSA 51.73, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2cccnc2)c1
InChIKey: LQBSLWBPQPYPCZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 48190 nM (pChEMBL 4.320000171661377)
Descriptors: MW 407.47, ALogP 2.79, HBA 5, HBD 2, PSA 89.55, QED 0.69
Compound (SMILES): Cn1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc21
InChIKey: GIXIKQSXNQQHCL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.4, ALogP 0.25, HBA 7, HBD 1, PSA 80.87, QED 0.73
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)C1CCCO1
InChIKey: IJYSYPXTFWHQKR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 239.3, ALogP 1.53, HBA 5, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): CC(C)n1c(S)nnc1CSCc1ccc(Cl)cc1Cl
InChIKey: HOVAMNOLUNEIKI-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 348.32, ALogP 4.89, HBA 5, HBD 1, PSA 30.71, QED 0.78
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2ccncc2)c1
InChIKey: FMBIASIBSDZTGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.31, ALogP 2.72, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: ANWYZYDPQJWUFS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 280.26, ALogP 1.64, HBA 7, HBD 1, PSA 94.68, QED 0.84
Compound (SMILES): O=C(O)c1nn(CCOc2cccc(Cl)c2)c(=O)c2ccccc12
InChIKey: YEMJUAUSKUKJAA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.75, ALogP 2.83, HBA 5, HBD 1, PSA 81.42, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnc(N(C)C)s2)CC1
InChIKey: OEHRJJPCSTWGRW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.57, ALogP 3.5, HBA 8, HBD 1, PSA 75.52, QED 0.61
Compound (SMILES): CCSc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: NOUXOOBGFFRVJY-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 274.32, ALogP 3.04, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)NC1CCCCC1)NC(=O)C2C#N
InChIKey: VEHXFZAAPHNEKX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.63, ALogP 4.4, HBA 5, HBD 2, PSA 105.78, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: NNYVULZEFKSQNE-NYYWCZLTSA-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 459.33, ALogP 3.69, HBA 5, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC(C)C)ccc1F
InChIKey: LCDJJENYZPCYIO-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 394.47, ALogP 3.41, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): O=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: NNAHYJAHGLGSKW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.16, ALogP 3.71, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)c1C
InChIKey: JHPHHFZUSOYXQQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 451.59, ALogP 1.39, HBA 5, HBD 0, PSA 87.23, QED 0.68
Compound (SMILES): COc1ccccc1OCCn1c(CO)nc2ccccc21
InChIKey: FPOXWPMOTCKETR-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 298.34, ALogP 2.62, HBA 5, HBD 1, PSA 56.51, QED 0.76
Compound (SMILES): CCCCCCn1c(=O)c(C(=O)Nc2ncccc2C)c(O)c2ccccc21
InChIKey: ZICGDFYUEAERLF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.46, ALogP 4.24, HBA 5, HBD 2, PSA 84.22, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cccc3ccccc23)cc1
InChIKey: KAXDQRAMTCIBFM-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 396.51, ALogP 4.19, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(Cl)cc1
InChIKey: GZHLPYHFGKMKBH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.86, ALogP 4.02, HBA 4, HBD 2, PSA 78.45, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)c1ccccc1)c1nnnn12
InChIKey: QMZPHCJRECSXLD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.49, ALogP 4.16, HBA 7, HBD 0, PSA 81.85, QED 0.4
Compound (SMILES): Cc1cc(OCCOCCN(C)C)ccc1Cl.O=C(O)C(=O)O
InChIKey: YYZCOBGMSRHOFR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.76, ALogP 2.61, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): Fc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1
InChIKey: LHUTUFIEQFAVFB-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 314.67, ALogP 4.81, HBA 2, HBD 0, PSA 17.3, QED 0.59
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)CN(CC1CCCO1)CN2
InChIKey: ZLOBUZVJAIJJIH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.33, ALogP -0.55, HBA 7, HBD 1, PSA 68.5, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1ccccc1OC
InChIKey: GFTUAQDSTUYQOH-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.38, ALogP 2.9, HBA 8, HBD 1, PSA 91.16, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(SCc2csc(C)n2)cc1
InChIKey: VQMRLAJDOCNGFY-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 278.4, ALogP 3.7, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nc(C)nc4sc(C(=O)O)c(C)c34)n2)cc1
InChIKey: OOICNUJTUPIFBG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7812.38 nM (pChEMBL 5.110000133514404)
Descriptors: MW 486.6, ALogP 4.87, HBA 9, HBD 2, PSA 114.3, QED 0.28
Compound (SMILES): CCn1cc(C=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: ICBQIDYORLSAGM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 322.39, ALogP 1.49, HBA 5, HBD 0, PSA 68.61, QED 0.8
Compound (SMILES): CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2cccc(Cl)c2)s1
InChIKey: JIQNHJGOVSUYHB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.9, ALogP 3.95, HBA 5, HBD 2, PSA 87.22, QED 0.82
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: JYUSYABHORRYDA-QHHAFSJGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503.3, ALogP 5.04, HBA 5, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NN=C(S)Nc2ccc3c(c2)OCO3)c1
InChIKey: FXSCQBSGXACGIQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.46, ALogP 2.02, HBA 7, HBD 3, PSA 107.48, QED 0.29
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCC2(CC1)OCCO2
InChIKey: HRACSWZKJNFLFC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.32, ALogP 2.22, HBA 5, HBD 1, PSA 69.26, QED 0.82
Compound (SMILES): CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(-c3ccoc3)c2CO1
InChIKey: KLWWRXKSRDPXBI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.87, ALogP 4.98, HBA 6, HBD 0, PSA 85.35, QED 0.54
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccncc2)nc1C
InChIKey: CUNDBQNCWVUXPA-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 277.31, ALogP 1.89, HBA 6, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])ccc1Cl
InChIKey: RYZIJCDGTUUFOP-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.74, ALogP 3.22, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): COc1ccc(-c2cnn3ccc(-c4ccc(Cl)cc4)nc23)cc1OC
InChIKey: CMJUKYXFUHPSPN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.82, ALogP 4.73, HBA 5, HBD 0, PSA 48.65, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1nc(-c2cccnc2)no1
InChIKey: BPDQTFGZURHGHQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.31, ALogP 1.97, HBA 6, HBD 0, PSA 89.19, QED 0.68
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: TVBRUJPZIZRJLO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.51, ALogP 3.5, HBA 6, HBD 1, PSA 97.07, QED 0.31
Compound (SMILES): COc1ccccc1C1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CC(C)O
InChIKey: WWRUGKDYUVYWEH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.43, ALogP 2.96, HBA 5, HBD 2, PSA 87.07, QED 0.75
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1
InChIKey: MGNQIWZUTSRFEY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.58, ALogP 4.53, HBA 9, HBD 1, PSA 81.93, QED 0.3
Compound (SMILES): CC(C)C(O)(C#CCN1CCCC1)c1ccccc1.Cl
InChIKey: NZDRITANFDHFCT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.38, ALogP 2.63, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1cccc(Oc2coc3cc(OC(=O)N4CCOCC4)ccc3c2=O)c1
InChIKey: AEIIIQDQULJDQY-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 397.38, ALogP 3.42, HBA 7, HBD 0, PSA 87.44, QED 0.67
Compound (SMILES): Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)cn1
InChIKey: SPXDFDGFHSYKDL-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 376.46, ALogP 3.9, HBA 5, HBD 1, PSA 71.26, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(OC)c3)n(C)n2)c1
InChIKey: ASSUGSCCOQZUDI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.4, ALogP 2.94, HBA 6, HBD 2, PSA 94.48, QED 0.69
Compound (SMILES): COc1cccc(Cn2c(=O)c3ccccc3n3nc(C)cc23)c1
InChIKey: WCCOELBOBWGEFZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.36, ALogP 3.01, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(C)cc1
InChIKey: OXEKQMCTHBRHPX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.47, ALogP 4.61, HBA 6, HBD 1, PSA 77.4, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: YMOQKKJGJQVMNU-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 294.31, ALogP 2.59, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cn1cc(SCC(=O)N2CCCc3ccccc32)c2ccccc21
InChIKey: HPNVZBCAPXUJQS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.46, ALogP 4.25, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(N3CCOCC3)ncc21
InChIKey: SAGOFKBTSXBOIX-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 327.36, ALogP 2.37, HBA 5, HBD 0, PSA 55.32, QED 0.85
Compound (SMILES): CCCCNC(=O)Nc1cc(C(F)(F)F)cnc1O
InChIKey: QGNPQVRIIINXSS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.25, ALogP 2.73, HBA 3, HBD 3, PSA 74.25, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccco2)c1
InChIKey: FEZDGFGQUNISGF-BQYQJAHWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.26, ALogP 2.94, HBA 3, HBD 1, PSA 51.47, QED 0.84
Compound (SMILES): C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OC
InChIKey: VUVQPXNJHHSJQG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.35, ALogP 3.57, HBA 4, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)cc1
InChIKey: YVLYNLNFGUDAAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.49, ALogP 3.23, HBA 7, HBD 2, PSA 103.02, QED 0.5
Compound (SMILES): COC(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1
InChIKey: GBZMCUZEGJNPFZ-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 290.36, ALogP 2.29, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccccc2C)s1
InChIKey: UDHMOAFXZRPBIF-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 385.51, ALogP 5.09, HBA 7, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O
InChIKey: QVHRNKZDOFBGRD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.47, ALogP 2.91, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cn2)cc1
InChIKey: JMIOGQUZUBBPIT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.4, ALogP 3.66, HBA 5, HBD 2, PSA 80.32, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)cc1
InChIKey: VWRCDZREORZAJI-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 450.95, ALogP 5.8, HBA 6, HBD 1, PSA 72.95, QED 0.43
Compound (SMILES): N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)c1cccs1
InChIKey: RLXHNPXLGYHYLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.51, ALogP 5.52, HBA 6, HBD 2, PSA 82.74, QED 0.42
Compound (SMILES): Cn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1=O
InChIKey: UIMZLDINXJBPFM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.39, ALogP 0.62, HBA 8, HBD 2, PSA 135.94, QED 0.66
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CSc3nn4c(=O)c(C(C)(C)C)nnc4s3)c2C)cc1
InChIKey: JOOXXDORGNBPPM-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 483.62, ALogP 4.23, HBA 10, HBD 0, PSA 91.38, QED 0.3
Compound (SMILES): Nc1ccc(C(=O)OCc2nc3cc4ccccc4cc3[nH]2)cc1
InChIKey: MUNXPFPYDLZAKA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.35, ALogP 3.66, HBA 4, HBD 2, PSA 81, QED 0.45
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(Br)o2)n1
InChIKey: HZJUBCGJUPMSBT-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 330.16, ALogP 2.28, HBA 6, HBD 1, PSA 85.09, QED 0.93
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2cccs2)o1
InChIKey: WZTJZJGVYIHFMQ-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 438.92, ALogP 3.45, HBA 8, HBD 2, PSA 106.35, QED 0.52
Compound (SMILES): Cc1cc(NCCC(C)C)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: VLLPFACDDINSOD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.43, ALogP 4.47, HBA 4, HBD 1, PSA 42.22, QED 0.76
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1.O=C(O)C(=O)O
InChIKey: JKTHPUKTEAMENK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.6, ALogP 2.56, HBA 6, HBD 1, PSA 87.15, QED 0.61
Compound (SMILES): COc1cc2c(C(=O)N(C)c3ccc(F)cc3)cn(C)c(=O)c2cc1OC
InChIKey: BLWRVFSKOACNRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.38, ALogP 2.97, HBA 5, HBD 0, PSA 60.77, QED 0.71
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1
InChIKey: GLCUVKDOGGNBCI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 17372 nM (pChEMBL 4.760000228881836)
Descriptors: MW 350.33, ALogP 3.49, HBA 6, HBD 0, PSA 99.4, QED 0.3
Compound (SMILES): COc1ccc(Nc2ccc(-c3ccccc3F)nn2)c(OC)c1
InChIKey: NGEJVYPDPMFJJA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.34, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): COC(CNC(=O)C(C)n1nc(C)c2ccccc21)OC
InChIKey: KNYKEBYHNHXTGR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.35, ALogP 1.64, HBA 5, HBD 1, PSA 65.38, QED 0.82
Compound (SMILES): COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3)c(O)nc2cc1OC
InChIKey: MKVDPYYJPSFPTG-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 432.5, ALogP 2.53, HBA 7, HBD 2, PSA 109.19, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1ccccc1C(N)=O
InChIKey: RAGMLDJYPLIJGR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.75, ALogP 3.09, HBA 3, HBD 3, PSA 93.45, QED 0.81
Compound (SMILES): Cc1c([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)nn1C
InChIKey: VZSKMEDAAGXDAQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.29, ALogP 1.66, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIKey: UXBMGKVGWBGTFY-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.3, ALogP 0.97, HBA 7, HBD 1, PSA 100.47, QED 0.82
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1
InChIKey: YMVCQWCOYDEEDS-KSWJTFLNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.34, ALogP 5.11, HBA 3, HBD 3, PSA 95.5, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)nn1
InChIKey: MBVPIPWSEPWTKA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.39, ALogP 2.86, HBA 7, HBD 1, PSA 124.32, QED 0.51
Compound (SMILES): CSc1c(CC(=O)Nc2ccc(F)cc2)n(Cc2ccccc2)c2ccccc12
InChIKey: USKOPWBFDBUXHH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.51, ALogP 5.73, HBA 3, HBD 1, PSA 34.03, QED 0.42
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIKey: NSGXVJWDMMDVLL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 384.39, ALogP 3.48, HBA 5, HBD 2, PSA 113.81, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(O)n2)cc1C
InChIKey: AEBPQTPRFJFVRB-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 429.52, ALogP 3.36, HBA 7, HBD 2, PSA 109.25, QED 0.46