lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1cccc(OC)c1O
InChIKey: DRFFFOQDDZQKTC-OVCLIPMQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.34, ALogP 2.69, HBA 7, HBD 2, PSA 80.15, QED 0.5
Compound (SMILES): N#Cc1c(/N=C/c2ccco2)sc2c1CCCCC2
InChIKey: QWMRXFGGEHXIIP-LICLKQGHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 270.36, ALogP 4.23, HBA 4, HBD 0, PSA 49.29, QED 0.61
Compound (SMILES): N#Cc1c(/N=C/c2cccs2)sc2c1CCCCC2
InChIKey: QLBWWLSFFUHUJQ-LICLKQGHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.42, ALogP 4.7, HBA 4, HBD 0, PSA 36.15, QED 0.58
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2cccs2)[nH]n1
InChIKey: SYDGILBKBXVCJW-WUXMJOGZSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  55030 nM (pChEMBL 4.258999824523926)
Descriptors: MW 290.38, ALogP 2.21, HBA 7, HBD 2, PSA 71.75, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: WGXXBEBMZAVWKW-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.78, ALogP 3.17, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1ccc(C)cc1
InChIKey: NXPWLSZFBIFKLI-XFFZJAGNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.22, ALogP 1.79, HBA 4, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCc2ccccc2)cc1O
InChIKey: GNTCSCFWZJOXGI-LDADJPATSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.34, ALogP 2.48, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): Cc1cc(Br)ccc1-n1nc(C)c(/C=N/c2cccc3nsnc23)c1O
InChIKey: QTTLPAZWBPVUPY-AWQFTUOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.32, ALogP 4.71, HBA 7, HBD 1, PSA 76.19, QED 0.48
Compound (SMILES): N#Cc1c(/N=C/N2CCCC2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: PBZZQWVRVASUDK-LFVJCYFKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.41, ALogP 5.24, HBA 3, HBD 0, PSA 52.53, QED 0.48
Compound (SMILES): C=CCS/C(N)=N\N=C\c1cc(Br)cc([N+](=O)[O-])c1O
InChIKey: SLHJHSKSGYFSFY-MKMNVTDBSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 359.21, ALogP 2.63, HBA 6, HBD 2, PSA 114.11, QED 0.28
Compound (SMILES): COc1cc(N/N=C/c2ccc(N(C)C)cc2)ncn1
InChIKey: XGGNUGRXIMDYEI-RQZCQDPDSA-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 271.32, ALogP 2, HBA 6, HBD 1, PSA 62.64, QED 0.67
Compound (SMILES): CCN(CCC#N)c1ccc(/C=N/Nc2nc(C)cc(O)n2)c(C)c1
InChIKey: IEYQDFZDQPQRQW-UDWIEESQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.42, ALogP 2.99, HBA 7, HBD 2, PSA 97.43, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)cc1)C1C(=O)c2ccccc2C1=O
InChIKey: GNDOBYUUADCSCP-UDWIEESQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.35, ALogP 2.8, HBA 4, HBD 1, PSA 75.6, QED 0.54
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC
InChIKey: LVPLVKKMXBECCD-BUVRLJJBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.44, ALogP 4.14, HBA 5, HBD 1, PSA 69.15, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CMNLIKIXXZIEFF-YBFXNURJSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 365.35, ALogP 2.56, HBA 7, HBD 2, PSA 122.65, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)ccc1O
InChIKey: KSFOBCAQLCYHPA-MFKUBSTISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.55, ALogP 3.29, HBA 6, HBD 2, PSA 108.3, QED 0.39
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Br)s1
InChIKey: IDRBCLHATGFABF-REZTVBANSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.11, ALogP 4.97, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): CC/N=C1\S/C(=C\c2cn(CC)c3ccccc23)C(=O)N1CC
InChIKey: ORGAEAUNIOWANL-UGZHYMOWSA-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 327.45, ALogP 3.97, HBA 4, HBD 0, PSA 37.6, QED 0.8
Compound (SMILES): COCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: HJFFZGUYMUWPSQ-NHFJDJAPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.45, ALogP 2, HBA 8, HBD 0, PSA 114.64, QED 0.35
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccccc2OCc2cccc(Br)c2)o1
InChIKey: XJPBPQNKLVQFOI-WSDLNYQXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.27, ALogP 4.69, HBA 4, HBD 1, PSA 63.83, QED 0.47
Compound (SMILES): COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1OC
InChIKey: UWMJYKFGPNGLHE-ZMOGYAJESA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 426.86, ALogP 5.31, HBA 6, HBD 1, PSA 94.19, QED 0.31
Compound (SMILES): CC(C)n1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc21
InChIKey: YFELHOOTWHJDJX-UFFVCSGVSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  3260 nM (pChEMBL 5.486999988555908)
Descriptors: MW 355.83, ALogP 5.02, HBA 4, HBD 2, PSA 66.62, QED 0.5
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/n1c(C)nc2ccccc2c1=O
InChIKey: URJQWFVIMOEBQD-SSDVNMTOSA-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 393.83, ALogP 3.44, HBA 7, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccc3c(c2)OCCO3)n1
InChIKey: RXRHZSGSKMNQOQ-OVCLIPMQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.29, ALogP 1.71, HBA 7, HBD 2, PSA 88.86, QED 0.66
Compound (SMILES): Oc1c(Br)cc(/C=N/NC(=S)NCc2ccco2)cc1Br
InChIKey: NXYHMVNOZCEPCO-UBKPWBPPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.13, ALogP 3.51, HBA 4, HBD 3, PSA 69.79, QED 0.39
Compound (SMILES): C/C(=N\Nc1cc(N2CCOCC2)nc(C)n1)c1cccc([N+](=O)[O-])c1
InChIKey: NUGXHRXXPNHYDL-UDWIEESQSA-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 356.39, ALogP 2.37, HBA 8, HBD 1, PSA 105.78, QED 0.5
Compound (SMILES): O=C(CN1CCCc2ccccc21)N/N=C/c1ccc(O)cc1O
InChIKey: SPISVIMODGWCIX-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.37, ALogP 2, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): CCN(/C=N/c1sc2c(c1C#N)CCCCC2)CC
InChIKey: PPVOJXPATLBXCS-GZTJUZNOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.42, ALogP 3.89, HBA 3, HBD 0, PSA 39.39, QED 0.47
Compound (SMILES): COC(=O)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIKey: DVCFPZMWHDJJJB-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 2.8, HBA 5, HBD 2, PSA 79.37, QED 0.44
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])o1)C1COc2ccccc2O1
InChIKey: YLPYHIGTTGYBFP-CHHVJCJISA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7206 nM (pChEMBL 5.139999866485596)
Descriptors: MW 317.26, ALogP 1.48, HBA 7, HBD 1, PSA 116.2, QED 0.52
Compound (SMILES): C/C(=N/NC(=O)c1ccccn1)c1ccco1
InChIKey: RIALSAWSDNZIDK-ZROIWOOFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.24, ALogP 1.83, HBA 4, HBD 1, PSA 67.49, QED 0.64
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=O)c1sc2ccccc2c1Cl
InChIKey: XJHHGVFXENYMIW-REZTVBANSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 332.82, ALogP 3.36, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): CN1/C(=C\C=N\NC(=O)c2ccccc2Br)C(C)(C)c2ccccc21
InChIKey: AHHYRYPJQFSHMQ-MYECPZRPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.3, ALogP 4.48, HBA 3, HBD 1, PSA 44.7, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(C)o2)cc1
InChIKey: REXJVZVJKKBNNS-OVCLIPMQSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 357.23, ALogP 2.97, HBA 4, HBD 1, PSA 71.67, QED 0.68
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2cccnc2)c1
InChIKey: YUMZFSFRHQDXAG-CXUHLZMHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.34, ALogP 2.1, HBA 4, HBD 3, PSA 86.61, QED 0.46
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc(N)cc2)=C(O)C1
InChIKey: LDBFVMQCBMRGRE-RQZCQDPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.32, ALogP 3.17, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(=O)n(C)c2)c1O
InChIKey: ANJHNMNCMKIPQI-LZYBPNLTSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.3, ALogP 0.86, HBA 6, HBD 2, PSA 92.92, QED 0.65
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCc2ccc(O)c(O)c2)c1
InChIKey: JZGZXRASSBOSKL-YBFXNURJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 2.2, HBA 6, HBD 3, PSA 100.38, QED 0.41
Compound (SMILES): COc1ccc(NC(C)C(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)cc1
InChIKey: QMOIYTIUVMMHAZ-CVKSISIWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.38, ALogP 4.99, HBA 5, HBD 2, PSA 71.95, QED 0.33
Compound (SMILES): COc1cccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c1
InChIKey: QPKPUHZRQCMNLP-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.37, ALogP 2.63, HBA 7, HBD 0, PSA 70.76, QED 0.47
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1ccc(O)cc1
InChIKey: NUYMHCMRDISAJL-FZSIALSZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.69, ALogP 1.86, HBA 6, HBD 3, PSA 96.42, QED 0.45
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-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 347.42, ALogP 2.81, HBA 8, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2)c1O
InChIKey: CPBXQYSEYRMCIM-HYARGMPZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 3.3, HBA 4, HBD 3, PSA 90.79, QED 0.38
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2cccc(Cl)c2)cc1
InChIKey: JYLJVECKHGUUMG-JVWAILMASA-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.91, ALogP 6.03, HBA 6, HBD 0, PSA 67.93, QED 0.27
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1O
InChIKey: BBOWCIBPWFIKLP-VXLYETTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.24, ALogP 2.64, HBA 5, HBD 3, PSA 100.02, QED 0.4
Compound (SMILES): O=C(O)c1cc(N/N=C/c2c(O)ccc3ccccc23)ccc1Cl
InChIKey: OJKPDYDBMWJLBY-KEBDBYFISA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.77, ALogP 4.34, HBA 4, HBD 3, PSA 81.92, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1F
InChIKey: XVMDUCPLYPUKEG-BUVRLJJBSA-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 422.53, ALogP 4.24, HBA 5, HBD 2, PSA 57.48, QED 0.37
Compound (SMILES): COc1cc(C(=O)O/N=C2\C=CC(=O)C(C)=C2)cc(OC)c1OC
InChIKey: ZXKWLZOEJKQYPH-LDADJPATSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.32, ALogP 2.31, HBA 7, HBD 0, PSA 83.42, QED 0.47
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(COc2ccccc2Cl)o1
InChIKey: UHTSFBMRRRMYAO-RNXQGPNMSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.81, ALogP 3.77, HBA 8, HBD 2, PSA 116.02, QED 0.33
Compound (SMILES): C/C(=C\C(=O)c1cccnc1)Nc1ccc(O)cc1
InChIKey: YJVDMNPGQGXXGJ-PKNBQFBNSA-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 254.29, ALogP 2.99, HBA 4, HBD 2, PSA 62.22, QED 0.5
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(-n3ccnc3)cc2)c1
InChIKey: QQTNMDHBCUMRPN-OVVQPSECSA-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 489.56, ALogP 3.84, HBA 7, HBD 2, PSA 114.68, QED 0.29
Compound (SMILES): Cc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Br)cc2)CN=3)o1
InChIKey: ORPDFUXGDRWMSC-NVNXTCNLSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 404.29, ALogP 2.46, HBA 6, HBD 0, PSA 50.74, QED 0.66
Compound (SMILES): OC1(c2ccc(OC(F)F)cc2)CS/C(=N\c2cccnc2)N1Cc1ccco1
InChIKey: LBDHNFPYMBLBSB-CLCOLTQESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 417.44, ALogP 4.36, HBA 6, HBD 1, PSA 71.09, QED 0.64
Compound (SMILES): Cc1ccc(N/N=C(\C=O)C(=O)c2ccncc2)cc1
InChIKey: JSSCFAOMJYSWJY-NBVRZTHBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.29, ALogP 2.24, HBA 5, HBD 1, PSA 71.42, QED 0.3
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: ABJALCOAMMGTJD-JLHYYAGUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.31, ALogP 3.98, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=O)c3ccccc3O)o2)cc1
InChIKey: UFFXTUNZKANXPS-UDWIEESQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 3.72, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): CC(/C=N/NC(=O)c1[nH]nc2c1CCC2)=C\c1ccccc1
InChIKey: SDMGBHOUUPTIHJ-SIBNOYASSA-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 294.36, ALogP 2.72, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): CC(=O)N(/N=C/c1cccc(C)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIKey: WLNJYQDLCJZJNS-SRZZPIQSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.33, ALogP 5.27, HBA 4, HBD 0, PSA 45.56, QED 0.43
Compound (SMILES): CCCCCOCC1CC(C/C(C)=N/Nc2nc(-c3ccccc3)cs2)C(=O)O1
InChIKey: DVUVPUFNMDMYJB-LFVJCYFKSA-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 415.56, ALogP 5.13, HBA 7, HBD 1, PSA 72.81, QED 0.24
Compound (SMILES): N#C/C(=C\c1cccc(Cl)c1)C(=O)c1ccccc1
InChIKey: XEINMLXWTSFILX-NTEUORMPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 267.72, ALogP 4.13, HBA 2, HBD 0, PSA 40.86, QED 0.48
Compound (SMILES): CCCCSc1nc(C)cc(SCC(=O)N/N=C/c2cccc(OC)c2O)n1
InChIKey: DVBNOHVBHNTLRJ-RGVLZGJSSA-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 420.56, ALogP 3.63, HBA 8, HBD 2, PSA 96.7, QED 0.15
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(F)cc1F
InChIKey: JWLFCUTXESSEDM-DHRITJCHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.48, ALogP 4.87, HBA 4, HBD 2, PSA 54.88, QED 0.32
Compound (SMILES): Cc1ccc(CN2CCN(/N=C\C=C\c3ccccc3)CC2)cc1
InChIKey: XXFYHFJWJOOBED-IPVGOPCVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.45, ALogP 3.81, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)cc1OC
InChIKey: YTEACULBQADDNM-BHGWPJFGSA-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 390.47, ALogP 4.82, HBA 7, HBD 1, PSA 68.63, QED 0.38
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: KQDQBRUZHZMHIN-DYTRJAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.35, ALogP 3.17, HBA 5, HBD 1, PSA 97.49, QED 0.44
Compound (SMILES): O=C(N/N=C\C1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccc(O)cc1
InChIKey: ABVOFARNOYTFSU-GRSHGNNSSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.4, ALogP 1.17, HBA 6, HBD 3, PSA 111.1, QED 0.32
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cncc(Br)c1
InChIKey: YEDSXCJEAFAHKT-NSIKDUERSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.17, ALogP 2.58, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc(Br)cc(/C=N/n2cnnc2)c1O
InChIKey: IYCOKGGYJHMKKR-QLKAYGNNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.08, ALogP 1.54, HBA 7, HBD 1, PSA 106.44, QED 0.53
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2cccc(Cl)c2)c(=O)o1
InChIKey: HQNCBAFTTWGXIT-VIZOYTHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.69, ALogP 2.75, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): COc1cccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)c1O
InChIKey: XXTRUWVFGVLMKN-VXLYETTFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.43, ALogP 2.22, HBA 6, HBD 3, PSA 100.02, QED 0.49
Compound (SMILES): CCOc1ccc(N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1
InChIKey: ILXUWARHWPIKKG-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.89, ALogP 2.56, HBA 7, HBD 1, PSA 131.21, QED 0.35
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccco2)cc1
InChIKey: JCBDBOWOQYOUJO-OQLLNIDSSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  24730 nM (pChEMBL 4.60699987411499)
Descriptors: MW 284.34, ALogP 3.02, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccc(Cl)cc1)=C(\O)OCC
InChIKey: NOLKRXQSIJCZRB-YGTQTKKHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 = 30590 nM (pChEMBL 4.510000228881836)
Descriptors: MW 377.83, ALogP 3.91, HBA 7, HBD 1, PSA 85.94, QED 0.34
Compound (SMILES): C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: ILUJXEZOVAYIFV-WYMPLXKRSA-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 452.54, ALogP 3.04, HBA 9, HBD 4, PSA 124.66, QED 0.16
Compound (SMILES): O=C(/C(=N/Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1cccs1
InChIKey: SJDYPECYTUTZRX-KSEXSDGBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.3, ALogP 4.55, HBA 5, HBD 1, PSA 58.53, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/n1c(S)nnc1-c1ccccc1)OCO2
InChIKey: RMGAOSOUCVYZNR-CAOOACKPSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.36, ALogP 2.75, HBA 9, HBD 1, PSA 104.67, QED 0.33
Compound (SMILES): COC(=O)C/C=N/NC1=NC(=O)/C(=C/C(=O)O)S1
InChIKey: CWZOQHRJEBPZED-MZTCIMCMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.25, ALogP -0.28, HBA 7, HBD 2, PSA 117.42, QED 0.31
Compound (SMILES): Cc1cc(O)nc(N=N/C(=N/Nc2ccc(O)cc2)c2ccccc2)n1
InChIKey: BGKNOKXEAQVJKX-OOITXRBKSA-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 348.37, ALogP 3.75, HBA 7, HBD 3, PSA 115.35, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: PFEWOUJKCIQNHM-LZYBPNLTSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.16, ALogP 2.58, HBA 5, HBD 1, PSA 73.06, QED 0.68
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3cccc(Cl)c3)n2n1
InChIKey: PLWUUAKZHPPLRJ-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.75, ALogP 2.67, HBA 5, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): CC1Oc2ccccc2C=C1/C=N/NC(=O)c1ccccc1O
InChIKey: XQFSOUIKNCXTGR-YBFXNURJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.34, ALogP 2.97, HBA 4, HBD 2, PSA 70.92, QED 0.68
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3cccc(O)c3O)ccc21
InChIKey: LSKQZPPTIRKPAD-VXLYETTFSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.37, ALogP 2.54, HBA 6, HBD 3, PSA 99.74, QED 0.39
Compound (SMILES): O=C(N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1)C1CC1
InChIKey: ACSNUPGSJBXXDR-WOJGMQOQSA-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 360.51, ALogP 3.72, HBA 6, HBD 1, PSA 57.59, QED 0.65
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(-c2ccc(OC)cc2)o1
InChIKey: ULYGRPJTYCMTGK-WOJGMQOQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.4, ALogP 2.94, HBA 4, HBD 2, PSA 58.79, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1cc2ccccc2o1
InChIKey: RHSUCWHAVBKWRM-HZHRSRAPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 4.65, HBA 4, HBD 1, PSA 63.83, QED 0.53
Compound (SMILES): Cc1nn(-c2cccc3ccccc23)c(O)c1/C=N/c1sc2c(c1C#N)CCC2
InChIKey: GHEFRMSTDBEUMV-DHRITJCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.49, ALogP 5.21, HBA 6, HBD 1, PSA 74.2, QED 0.48
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccccc1O
InChIKey: UNNYCIADIRNASM-BULSJCKZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.42, ALogP 3.4, HBA 6, HBD 1, PSA 49.88, QED 0.74
Compound (SMILES): O=C(O/N=C1\CCCc2ccccc21)c1ccc(F)cc1
InChIKey: DLGPJPAZWZLENV-KNTRCKAVSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 283.3, ALogP 3.72, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CCC/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1cccs1
InChIKey: JROYKEIDAMWWMH-DYTRJAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.49, ALogP 5, HBA 4, HBD 1, PSA 50.69, QED 0.56
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccs1
InChIKey: GUSHJJVGBUVCGT-DJKKODMXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 59.28, QED 0.57