lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)sc2c1CCC(C)C2
InChIKey: PGDAETPILLDLSH-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 558.58, ALogP 6.04, HBA 8, HBD 1, PSA 94.82, QED 0.29
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1
InChIKey: IXIUSYVFHXCHTC-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 457.51, ALogP 2.41, HBA 6, HBD 2, PSA 129.72, QED 0.61
Compound (SMILES): CCC(C)N(C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c1
InChIKey: WHPFGYKPRHEFSL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.6, ALogP 4.04, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): CCCn1nnnc1NC(=O)COc1ccc(Cl)c(C)c1
InChIKey: DTHXEMOMQQIGAV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.76, ALogP 2.06, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): COc1nc(NCCC2=CCCCC2)nc(OC)n1
InChIKey: KFNQLKPUNVIHIE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 264.33, ALogP 2.19, HBA 6, HBD 1, PSA 69.16, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: FJZMZWRNLRDHFP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.39, ALogP 2.1, HBA 7, HBD 1, PSA 132.68, QED 0.45
Compound (SMILES): CC(C(=O)N1CCCc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: YQESGMDPHWLTAX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.47, ALogP 2.57, HBA 4, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)cc1C
InChIKey: ALLWNTBBWFLRTG-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.56, ALogP 4.4, HBA 6, HBD 1, PSA 105.65, QED 0.57
Compound (SMILES): Cc1nonc1OCCNc1ccc([N+](=O)[O-])cc1
InChIKey: PNRBLPYPEGSKQR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.24, ALogP 1.78, HBA 7, HBD 1, PSA 103.32, QED 0.48
Compound (SMILES): CCOc1ccc(OCCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIKey: SIMNBBXSNQKXDK-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 494.59, ALogP 3.41, HBA 7, HBD 2, PSA 119.65, QED 0.4
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1
InChIKey: JZDDTZRMDBVAMT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.62, ALogP 4, HBA 5, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): c1ccc(CCNc2nnnn2-c2ccccc2)cc1
InChIKey: FQAGBKBGOLTZOW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 265.32, ALogP 2.32, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): COc1cc(NC(=O)NC(C)c2c(-n3cccc3)sc3c2CCN(C)C3)cc(OC)c1
InChIKey: KYOQFBMBDIWORM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.57, ALogP 4.43, HBA 6, HBD 2, PSA 67.76, QED 0.6
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3Cl)n3nc(N)nc3N2)cc1
InChIKey: XBZSSUUTNKWRGZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.27, ALogP 4.32, HBA 6, HBD 2, PSA 77.99, QED 0.7
Compound (SMILES): CNC(=O)Oc1ccc(-c2cn3cc(Cl)ccc3n2)cc1
InChIKey: VODGRAFBXWSFBK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.73, ALogP 3.37, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1ccc(Cn2cccc2/C=C2/C(=N)N3C=CSC3=NC2=O)cc1
InChIKey: GDVKXUIBNVBRIW-VXBULBDJSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 348.43, ALogP 3.62, HBA 4, HBD 1, PSA 61.45, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)NC(C)CCc2ccccc2)cc1
InChIKey: SPPQIXBWHAGCTQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.4, ALogP 3.38, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C)OCCCNC(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: HOXJEHBFEZUMOU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 1.99, HBA 6, HBD 2, PSA 102.32, QED 0.57
Compound (SMILES): COC(=O)c1ccc(NC(C(=O)OC)C(C)C)c([N+](=O)[O-])c1
InChIKey: RUJXDFJNMARSGE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.31, ALogP 1.99, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)SC1=S
InChIKey: OWLXUUSMUBQIGP-GZTJUZNOSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.51, ALogP 4.16, HBA 6, HBD 0, PSA 51.02, QED 0.49
Compound (SMILES): Cc1ccc(C)c(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c1
InChIKey: LTJNVJLQXUYKOS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.88, ALogP 5.06, HBA 4, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIKey: LQDLBHCATGAHBU-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 356.33, ALogP 2.69, HBA 6, HBD 1, PSA 115.61, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CC3)CC2)cc1
InChIKey: LEEOCNAAPDOATE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.46, ALogP 1.92, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(O)nc2c1
InChIKey: UIAGQVXPQBZWHF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.57, ALogP 4, HBA 8, HBD 1, PSA 89.19, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1
InChIKey: PBKMIUYACIOWNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 364.38, ALogP 3.86, HBA 5, HBD 1, PSA 79.94, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc2ccccc2n1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: MPVPQOYMHRXLNH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 409.75, ALogP 4.1, HBA 5, HBD 1, PSA 81.18, QED 0.66
Compound (SMILES): O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NC1CC1
InChIKey: NNUSYJIKNKDJCU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.37, ALogP 1.49, HBA 5, HBD 1, PSA 63.05, QED 0.93
Compound (SMILES): O=C(NCCCCc1ccccc1)C1CC(c2ccccc2C(F)(F)F)=NO1
InChIKey: BHKKFANHGWIBPD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.41, ALogP 4.34, HBA 3, HBD 1, PSA 50.69, QED 0.72
Compound (SMILES): Cc1nc(-c2cccc(-c3noc(C)n3)c2)no1
InChIKey: ZYJHOYMQHUVLJH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.24, ALogP 2.4, HBA 6, HBD 0, PSA 77.84, QED 0.69
Compound (SMILES): CCCc1cc(-c2nnc(S)n2Cc2ccccc2)cs1
InChIKey: MEAZJYZPOWUZGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.47, ALogP 4.3, HBA 5, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): Cc1ccccc1-n1c(=O)[nH]c(O)c(C(c2ccncc2)c2c(O)[nH]c(=O)n(-c3ccccc3C)c2=O)c1=O
InChIKey: JNFWCTDEVWTXPJ-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 525.52, ALogP 1.97, HBA 9, HBD 4, PSA 163.07, QED 0.27
Compound (SMILES): O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1NCCO
InChIKey: GNDCIFXQUPQHBZ-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 383.45, ALogP 1.6, HBA 6, HBD 2, PSA 82.11, QED 0.71
Compound (SMILES): COC(=O)c1cc(C#N)c(OC(C)C)nc1C
InChIKey: OZGWVFAODPUOEL-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 234.25, ALogP 1.84, HBA 5, HBD 0, PSA 72.21, QED 0.75
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)C3c3ccccc3F)ccc2O1
InChIKey: LWSSPIADDXKRPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.46, ALogP 4.32, HBA 5, HBD 1, PSA 79.73, QED 0.59
Compound (SMILES): Cc1ccc(SCC(=O)Nc2cc(C)on2)cc1
InChIKey: VNZQJMNREXWNFT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.33, ALogP 3.02, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nc(-c2ccc(F)cc2)ns1
InChIKey: NXQFVKWCPOOQMU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.8, ALogP 4.02, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Clc1ccc(CS[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: AFNXATANNDIXLG-SFHVURJKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.76, ALogP 6.52, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)C(OC(=O)CNC(=O)c1ccccc1)c1ccccc1
InChIKey: RUXLRZAULITYLY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.45, ALogP 4.37, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): C=CCn1c(S)nnc1CSc1nc2ccccc2s1
InChIKey: KSHMTBKLZKORJN-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 320.47, ALogP 3.65, HBA 7, HBD 1, PSA 43.6, QED 0.44
Compound (SMILES): CCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccccc2)cc1OC
InChIKey: AOZLJMVNBMQZNI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.58, ALogP 4.38, HBA 4, HBD 0, PSA 59.08, QED 0.6
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIKey: DCJXKVOVXLZDTP-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 346.46, ALogP 4.78, HBA 5, HBD 1, PSA 43.6, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CC(C)OC(C)C2)c1
InChIKey: MSGTULUVTCRSTG-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.55, ALogP 4.28, HBA 6, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): COc1ccnc(-n2cccc2C=O)c1C#N
InChIKey: IKVREFKXPJNUEL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 227.22, ALogP 1.57, HBA 5, HBD 0, PSA 67.91, QED 0.75
Compound (SMILES): O=C(COc1ccc(C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: USYPGRJORUFEPH-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 339.27, ALogP 3.42, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): COc1ccc(C2NCCc3cc(OC)c(OC)cc32)cc1OC
InChIKey: GFMUOHMXSGNQTF-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 329.4, ALogP 2.96, HBA 5, HBD 1, PSA 48.95, QED 0.91
Compound (SMILES): CCc1ccc2nc3c(c(C(=O)O)c2c1)CCC3
InChIKey: QOIDNKUPXQCRKD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.29, ALogP 2.98, HBA 2, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): CC1(C)C2CCC(C2)C1(C)NC(=O)C[N+](C)(C)C.[Cl-]
InChIKey: DZXHQKSSVFAZEM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.41, ALogP 2.02, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)Cn1ccnc1
InChIKey: FQKLSTBZMJQKIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 201.27, ALogP 1.97, HBA 3, HBD 0, PSA 21.06, QED 0.75
Compound (SMILES): N#Cc1ccccc1CCN1C(=O)c2ccccc2C1=O
InChIKey: UMULLVXBFIEORJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.3, ALogP 2.4, HBA 3, HBD 0, PSA 61.17, QED 0.81
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C=C\c1ccccc1Cl
InChIKey: FSVCENMCHWGXLL-KHPPLWFESA-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 295.77, ALogP 5.03, HBA 1, HBD 1, PSA 32.86, QED 0.53
Compound (SMILES): COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N(C)Cc1ccccc1
InChIKey: SSKHBBREHQTUEN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.47, ALogP 3.79, HBA 5, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: UQMFSSFHRPVISF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 435.5, ALogP 4.65, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ccc(NC(C)=O)cc2)cc1OC
InChIKey: FREDEJBUXGZAKP-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  2266 nM (pChEMBL 5.644999980926514)
Descriptors: MW 388.49, ALogP 3.11, HBA 5, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): CC1CCCCC1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: LVFJPYCLWOMLGG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.47, ALogP 1.88, HBA 5, HBD 2, PSA 101.57, QED 0.81
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NC4CCCCC4)C(=O)N23)c(C)c1
InChIKey: BBCGGQRSKUYEIA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.63, ALogP 5.03, HBA 5, HBD 1, PSA 74.13, QED 0.66
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cc(OC)c(OC)c(OC)c1
InChIKey: VDWBSTRQJUVLGE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.45, ALogP 2.74, HBA 7, HBD 1, PSA 83.84, QED 0.59
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(Br)o1
InChIKey: KQHOXUPHMKWENO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.08, ALogP 3.43, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): CCO[C@H]1O[C@@H]([C@H](COCc2ccccc2)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIKey: ULLNJSBQMBKOJH-YFXPIYGVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.59, ALogP 4.5, HBA 6, HBD 1, PSA 66.38, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(OC)cc2)c1
InChIKey: XJTHWQBLRWLPGR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 426.92, ALogP 3.4, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): O=C(CNC(=S)NC(=O)c1ccccc1Br)c1ccccc1
InChIKey: HEPTVPLZGLYIDF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.26, ALogP 2.94, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NPYYVWVBNHVHQM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.49, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)-c1nc(-c3ccc4c(c3)NC(=O)CO4)cc(-c3ccccc3)c1CO2
InChIKey: ZMQWIUDQFHSCOX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.47, ALogP 5.61, HBA 4, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)CC1
InChIKey: HHHRIXHCTYILMY-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 376.45, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CC(C)(C)C)CC1
InChIKey: KUSQASYQJXWWAT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.59, ALogP 1.83, HBA 6, HBD 1, PSA 82.19, QED 0.76
Compound (SMILES): CCN=C(S)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XCLRWYKWQDEKSW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.47, ALogP -0.23, HBA 9, HBD 3, PSA 100.03, QED 0.28
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)Nc4ccc(N5CCOCC5)cc4)sc3nc12
InChIKey: FCAYVRJFEQPSKT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 4.43, HBA 6, HBD 2, PSA 80.48, QED 0.51
Compound (SMILES): CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)c(C)nc21
InChIKey: GNBQOIAIAWKCMR-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 428.46, ALogP 3.97, HBA 7, HBD 1, PSA 68.92, QED 0.64
Compound (SMILES): O=C(c1cc2ccccn2n1)N1CCN(c2ccccn2)CC1
InChIKey: ZFPKAMVDRITUCD-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 307.36, ALogP 1.69, HBA 5, HBD 0, PSA 53.74, QED 0.72
Compound (SMILES): Cc1cc(C)c2c(=O)cc(C(F)F)oc2c1
InChIKey: MAASTNHFYCXVGG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.21, ALogP 3.35, HBA 2, HBD 0, PSA 30.21, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)SCCO1
InChIKey: CKZATUQUJOJVIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.55, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1cccc2nc(CSc3nnc4ccccn34)cn12
InChIKey: NTPWIFNKPQYDIK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.37, ALogP 2.98, HBA 6, HBD 0, PSA 47.49, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl
InChIKey: MLXKWHRPHGFORS-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 415.92, ALogP 3.91, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): O=C(Nc1ccncc1)Nc1cccc(Cl)c1Cl
InChIKey: RCZLNXMSMDZGPD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 282.13, ALogP 4.03, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccccc1Cl
InChIKey: ZSUGDMDDNBETIQ-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 337.85, ALogP 4.98, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1ccncc1
InChIKey: HBIKCBRAMORLLY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.37, ALogP 2.87, HBA 6, HBD 1, PSA 89, QED 0.74
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N1CCCc2ccccc21
InChIKey: PKBQJMQIGGMRNY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.5, ALogP 4.03, HBA 6, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): COCCNC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1
InChIKey: AFYXJCAGXDHZIF-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 353.38, ALogP 2.79, HBA 6, HBD 1, PSA 86.48, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIKey: LAPHLDSHTUMUBG-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 426.88, ALogP 2.52, HBA 6, HBD 1, PSA 94.17, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)cc(OC)c1OC
InChIKey: YJFKHPSZHIYUGC-UNOMPAQXSA-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 533.99, ALogP 2.95, HBA 8, HBD 2, PSA 123.27, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: MCGLFGUXCCMBGP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.42, ALogP 4.63, HBA 3, HBD 1, PSA 66.48, QED 0.5
Compound (SMILES): CN(Cc1ccco1)c1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: FGDAJSYWBFZUSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.31, ALogP 4.39, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1C
InChIKey: LCIKYZYVRSCBAZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.55, ALogP 4.75, HBA 4, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): FC(F)(F)c1nnc(-c2ccccc2)nc1N1CCOCC1
InChIKey: YJBTVPYTSFFOTG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.28, ALogP 2.39, HBA 5, HBD 0, PSA 51.14, QED 0.85
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(O)nc2c1C
InChIKey: YSGGPAYPTAZJDM-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 365.39, ALogP 3.44, HBA 5, HBD 2, PSA 105.36, QED 0.53