lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COc1ccc(/C(=N/O)c2ccccc2)cc1
InChIKey: LOZKEOXUVYADAV-ISLYRVAYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.34, ALogP 3.95, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): C/C(=N\N=C(/N)SC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1
InChIKey: XTUFATGFDUMBJN-KEBDBYFISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.92, ALogP 3.51, HBA 6, HBD 1, PSA 88.12, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1cc(Br)c(Br)o1
InChIKey: LCZPELWZGAUFTQ-LZYBPNLTSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.04, ALogP 3.5, HBA 3, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc[nH]2)c([N+](=O)[O-])c1
InChIKey: GURLBPOZCBFOIA-VGOFMYFVSA-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 309.31, ALogP 1.02, HBA 6, HBD 3, PSA 143.48, QED 0.43
Compound (SMILES): CC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21
InChIKey: ZKPLNXNSTQLOKD-ZZEZOPTASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.37, ALogP 3.36, HBA 5, HBD 1, PSA 87.84, QED 0.4
Compound (SMILES): COc1cc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc(OC)c1OC
InChIKey: VPSIVQGONUBSKV-UFFVCSGVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.91, ALogP 4.02, HBA 8, HBD 0, PSA 62.8, QED 0.43
Compound (SMILES): COc1ccccc1/N=C/c1c(O)oc2ccccc2c1=O
InChIKey: AODXRNZAQOVFRU-VCHYOVAHSA-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 295.29, ALogP 3.26, HBA 5, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1
InChIKey: PVHZCSHYFDXMFE-HAVVHWLPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.51, ALogP 3.39, HBA 5, HBD 1, PSA 42.31, QED 0.76
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: WFJIMRAEOLALEO-WOJGMQOQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 2.97, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): Fc1cccc(F)c1/C=N/Nc1ccccn1
InChIKey: MREPABCFVPWLHL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.22, ALogP 2.81, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): Cc1n[nH]cc1/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: NHWMLYBXNNEKQZ-WUXMJOGZSA-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 230.23, ALogP 2.38, HBA 4, HBD 1, PSA 84.18, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: VTWKHZSMOIIMHX-XDHOZWIPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.37, ALogP 2.57, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CC2SC(N/N=C/c3c[nH]c4ccccc34)=NC2=O)cc1
InChIKey: MOIKUTJJIZOREW-FSJBWODESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.48, ALogP 3.43, HBA 5, HBD 3, PSA 98.71, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1
InChIKey: SATRTKFVAIDFLG-FOKLQQMPSA-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 414.23, ALogP 4.42, HBA 3, HBD 2, PSA 53.49, QED 0.56
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccc(F)cc2)c(=O)o1
InChIKey: TWTKKPWBRLUSME-VIZOYTHASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.24, ALogP 2.24, HBA 5, HBD 2, PSA 74.83, QED 0.66
Compound (SMILES): Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccco1
InChIKey: WSFJMFPZQOFPCL-JVWAILMASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.52, ALogP 4.97, HBA 8, HBD 0, PSA 91.1, QED 0.28
Compound (SMILES): C/C(=N\Nc1ccccc1)c1cccc(N)c1
InChIKey: SNVWUZNHYWHMJO-LFIBNONCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.29, ALogP 3.1, HBA 3, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): CC/C(=N\NC(=S)NC(C)C)c1ccc(OC(F)F)cc1
InChIKey: FCTKOTRLVISSNK-LDADJPATSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.39, ALogP 3.27, HBA 3, HBD 2, PSA 45.65, QED 0.48
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1
InChIKey: NNWNKVYDBMMJBS-LFIBNONCSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 318.33, ALogP 1.45, HBA 5, HBD 1, PSA 104.91, QED 0.39
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccco1
InChIKey: NYTPKMNDCPIZLZ-OVCLIPMQSA-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 304.76, ALogP 3.36, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccc1O
InChIKey: JGNOXTYFIUFLGU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 302.76, ALogP 3.13, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N/c1ccc(OC)cc1
InChIKey: ATCDJYGJIQHRAN-QLJNEMMGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.45, ALogP 4.61, HBA 5, HBD 0, PSA 55.04, QED 0.73
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NNc1nc2ccccc2s1
InChIKey: KFHRTGARSVGZGC-VAWYXSNFSA-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 309.39, ALogP 4, HBA 5, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1N/N=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: FOAIBQUMKOKOQF-NCELDCMTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.49, ALogP 2.23, HBA 7, HBD 2, PSA 123.47, QED 0.48
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccccc1
InChIKey: LOPVZRLCZIXWIQ-OEAKJJBVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.39, ALogP 3.59, HBA 7, HBD 1, PSA 120.13, QED 0.21
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)cc1COC(C)=O
InChIKey: OCUZJZTUDNDWAJ-OKCVXOCRSA-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 481.55, ALogP 5.35, HBA 6, HBD 1, PSA 89.88, QED 0.22
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OS(=O)(=O)c1ccccc1
InChIKey: BDPPMYZEYLKWLL-HYARGMPZSA-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 455.45, ALogP 3.14, HBA 8, HBD 1, PSA 137.2, QED 0.24
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/n1cnnc1
InChIKey: AHWSQQXCPSZAGS-FRKPEAEDSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 238.25, ALogP 2.02, HBA 5, HBD 1, PSA 63.3, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1
InChIKey: BNHRXRMOXOMIQJ-MYYYXRDXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 457.94, ALogP 4.3, HBA 5, HBD 2, PSA 96.86, QED 0.41
Compound (SMILES): C/C(=N/NC(=O)c1ccccn1)c1ccncc1
InChIKey: ZXTIPNIQHORKDA-YBEGLDIGSA-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 240.27, ALogP 1.63, HBA 4, HBD 1, PSA 67.24, QED 0.65
Compound (SMILES): CCOc1ccc(/N=c2\cc(-c3ccc(OC)cc3)oc3ccccc23)cc1
InChIKey: ZIYZYJVBANACFA-YYDJUVGSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 5.74, HBA 4, HBD 0, PSA 43.96, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N(C)c1ccccc1
InChIKey: KLUSYUDNDRLVCA-CPNJWEJPSA-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 306.37, ALogP 3.36, HBA 5, HBD 1, PSA 53.65, QED 0.59
Compound (SMILES): Cn1c(N)c(C(=O)/C=C/c2ccccc2)c(=O)[nH]c1=O
InChIKey: AFFISXLBJAWJBH-BQYQJAHWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 271.28, ALogP 0.55, HBA 5, HBD 2, PSA 97.95, QED 0.63
Compound (SMILES): CC(/C=N/Nc1ccc2nncn2n1)=C\c1ccccc1
InChIKey: FHSHFEHQQNGWFW-JXTNESPGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.32, ALogP 2.63, HBA 6, HBD 1, PSA 67.47, QED 0.59
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)cn1
InChIKey: MBTVWUYRVPSNKS-VXLYETTFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.73, ALogP 4.34, HBA 3, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): CCO/C(O)=C/C1=NC(C)(C)Cc2cc(OC)c(O)cc21
InChIKey: YMPLREOEWZFEDM-OVCLIPMQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 2.96, HBA 5, HBD 2, PSA 71.28, QED 0.84
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: HAULLHNCCZHJRI-RDRPBHBLSA-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 467.53, ALogP 4.18, HBA 5, HBD 3, PSA 103.92, QED 0.28
Compound (SMILES): COc1ccc(OC)c2c1s/c(=N\C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C
InChIKey: GDEOVZOGQUWNTL-DQRAZIAOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.47, ALogP 2.65, HBA 7, HBD 0, PSA 90.2, QED 0.6
Compound (SMILES): NC(=O)c1cc2ccc(O)cc2o/c1=N\c1ccccc1
InChIKey: HWFCJTQLOXHQHQ-VLGSPTGOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.28, ALogP 2.47, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: VOWZRFDMRWYYRB-GZTJUZNOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.4, ALogP 1.83, HBA 5, HBD 1, PSA 74.13, QED 0.69
Compound (SMILES): C/C(=N\OCc1ccc(C#N)cc1)c1cc2ccccc2o1
InChIKey: IJKHGSOTAOYVTL-DEDYPNTBSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 290.32, ALogP 4.25, HBA 4, HBD 0, PSA 58.52, QED 0.53
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2cc(C)n(-c3ccccc3)c2C)n1
InChIKey: GEPJGKKELCVHTF-YBFXNURJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.38, ALogP 3.34, HBA 6, HBD 2, PSA 75.33, QED 0.57
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: ADXFRNKHMYIVPJ-OMCISZLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C)sc1/N=C/C1C(=O)NC(=S)NC1=O
InChIKey: BTPSGMALYXWLKB-LHHJGKSTSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.4, ALogP 1.08, HBA 7, HBD 2, PSA 96.86, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIKey: QGCZBHATUMZYPQ-ROHHWKQTSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.44, ALogP 3.07, HBA 7, HBD 2, PSA 107.48, QED 0.33
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccncc2)o1
InChIKey: HLGXKPPXYGDJCF-YDZHTSKRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.4, ALogP 3.6, HBA 6, HBD 1, PSA 85.31, QED 0.43
Compound (SMILES): CC(/C=C/c1ccccc1)=N\Nc1ccccc1[N+](=O)[O-]
InChIKey: IOXVSYFXFZFEHV-AETJLUGGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.31, ALogP 4.1, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)Cc1cccn1C)c1ccco1
InChIKey: KNJHNFQASHYEDJ-GXDHUFHOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.28, ALogP 1.7, HBA 4, HBD 1, PSA 59.53, QED 0.66
Compound (SMILES): CC1C(=O)NN=C1C(=O)N/N=C/c1ccco1
InChIKey: WAQFGGASBODNBJ-VZUCSPMQSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.22, ALogP -0.15, HBA 5, HBD 2, PSA 96.06, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2sccc2C)cn1
InChIKey: RAOFYCVFKQOOOJ-NVNXTCNLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.33, ALogP 2.52, HBA 4, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): CCCN(CCC)c1ccc(/C=N/NC(=O)CN2CCOCC2)cc1
InChIKey: JBYLMZZDRYJZFO-HMMYKYKNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.48, ALogP 2.1, HBA 5, HBD 1, PSA 57.17, QED 0.55
Compound (SMILES): OCCN(/C=N/c1nc(-c2ccc(Br)cc2)cs1)CCO
InChIKey: LDMLXNSXCQRBCO-MHWRWJLKSA-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 370.27, ALogP 2.52, HBA 5, HBD 2, PSA 68.95, QED 0.58
Compound (SMILES): Cc1cc(/N=C/c2c(O)ccc3ccccc23)no1
InChIKey: JKZPOYLJMODXNX-CXUHLZMHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.27, ALogP 3.59, HBA 4, HBD 1, PSA 58.62, QED 0.71
Compound (SMILES): CN(C)c1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1
InChIKey: XSROXZMCHIDGKF-VCHYOVAHSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.41, ALogP 2.58, HBA 7, HBD 1, PSA 59.2, QED 0.59
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: BYBFFADTDWEVTC-MBTHVWNTSA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.52, ALogP 3.04, HBA 8, HBD 4, PSA 117.86, QED 0.23
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIKey: SEHATWUVXASDQI-BZJDRLCUSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.46, ALogP 4.05, HBA 7, HBD 2, PSA 102.76, QED 0.21
Compound (SMILES): O=C(N/N=C/c1nn(-c2ccccc2)cc1-c1ccc(Cl)cc1)c1ccncc1
InChIKey: KVOVNMYCAHBJSC-AFUMVMLFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.86, ALogP 4.35, HBA 5, HBD 1, PSA 72.17, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccc(N2CCOCC2)cc1
InChIKey: JBCVYOSTYNCPLN-PXLXIMEGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.43, ALogP 2.2, HBA 6, HBD 1, PSA 72.39, QED 0.65
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SCC(=O)N/N=C/c1cc(Cl)ccc1O
InChIKey: KQDWQPDCUCOLPB-FSJBWODESA-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 457.94, ALogP 3.64, HBA 8, HBD 2, PSA 101.63, QED 0.21
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(C(=O)O)cc3)oc12
InChIKey: BUOBSGZMXVBHPP-LVWGJNHUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.41, ALogP 3.9, HBA 6, HBD 2, PSA 114.27, QED 0.49
Compound (SMILES): CCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1
InChIKey: NEHWVBYOCFASRX-OQLLNIDSSA-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 306.39, ALogP 1.83, HBA 5, HBD 1, PSA 76.35, QED 0.68
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1cccnc1
InChIKey: YEOJTPXDJXAHEL-FZSIALSZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.68, ALogP 1.55, HBA 6, HBD 2, PSA 89.08, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(/N=C/C2=C(O)c3ccccc3CC2)c1
InChIKey: VUDZGEQJDDSEHB-WOJGMQOQSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.31, ALogP 4.21, HBA 4, HBD 1, PSA 75.73, QED 0.52
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc(Br)c2)C1
InChIKey: VFDAMTYHVVSZJZ-CVKSISIWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.42, ALogP 4.21, HBA 6, HBD 1, PSA 108.15, QED 0.31
Compound (SMILES): Cc1ccc2nc(NCCCN3CCOCC3)c(/C=N/CCCN3CCOCC3)c(=O)n2c1
InChIKey: YPTXWZJIXUVQNH-XIEYBQDHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 456.59, ALogP 1.28, HBA 9, HBD 1, PSA 83.7, QED 0.43
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: TXEZHJDNVOQQDW-CXUHLZMHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.44, ALogP 3.4, HBA 7, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): CC1CCc2c(sc(/N=C/N(C)C)c2C#N)C1
InChIKey: PPICRHSXYDQYOJ-OVCLIPMQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.37, ALogP 2.97, HBA 3, HBD 0, PSA 39.39, QED 0.6
Compound (SMILES): N#Cc1c(/N=C/c2cccnc2)sc2c1CCCC2
InChIKey: SXTCDCHIBZVZPL-VCHYOVAHSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 267.36, ALogP 3.64, HBA 4, HBD 0, PSA 49.04, QED 0.78
Compound (SMILES): CO/C(O)=C1/C(C)=NC(=S)NC1c1ccc(OC(=O)c2ccco2)cc1
InChIKey: YYIBAMLKEKEKTB-VKAVYKQESA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 372.4, ALogP 3.3, HBA 6, HBD 2, PSA 93.29, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc(C)cc(O)n1)C1CC1
InChIKey: KMYMCJIUHIGRCC-NTUHNPAUSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 206.25, ALogP 1.69, HBA 5, HBD 2, PSA 70.4, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1
InChIKey: XVCGAQSERUNXEO-YDZHTSKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.9, ALogP 5.02, HBA 5, HBD 1, PSA 59.28, QED 0.37
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1ccco1
InChIKey: WGZYMAVQZOPSBA-LUZURFALSA-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 224.26, ALogP 3.73, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C/c2ccc(OC)cc2OC)cc1
InChIKey: YBNTWDBLEYOKEG-KGENOOAVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 355.44, ALogP 3.31, HBA 5, HBD 1, PSA 63.16, QED 0.58
Compound (SMILES): Oc1nc(N/N=C\c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: WKFVLJNBVDIFND-IUXPMGMMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.3, ALogP 2.51, HBA 7, HBD 2, PSA 88.86, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1-c1ccccc1)c1ccccn1
InChIKey: VKABLMHTJPKPGN-XQNSMLJCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.4, ALogP 3.67, HBA 4, HBD 1, PSA 63.58, QED 0.55
Compound (SMILES): COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc([N+](=O)[O-])c1O
InChIKey: JPSJCQBCSUGGGV-WLRTZDKTSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.32, ALogP 1.11, HBA 9, HBD 2, PSA 135.64, QED 0.37
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)cc2O)nc(N2CCOCC2)n1
InChIKey: DDARIBBPPDSUHZ-LICLKQGHSA-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 329.36, ALogP 1.48, HBA 8, HBD 3, PSA 103.1, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2cccn2C)cn1
InChIKey: IYQCFMYJHAEKEY-DHDCSXOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 242.28, ALogP 1.49, HBA 4, HBD 1, PSA 59.28, QED 0.65
Compound (SMILES): CNC(=S)N/N=C/c1cn(Cc2c(F)cccc2Cl)c2ccccc12
InChIKey: REYUXAOUEHKDBX-LSFURLLWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.87, ALogP 3.91, HBA 3, HBD 2, PSA 41.35, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIKey: WCQYZBJTRVFALE-AWNIVKPZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.71, ALogP 3.97, HBA 6, HBD 0, PSA 98.64, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)N/N=C/c2ccccn2)c1
InChIKey: FZVQYNNQHDIWNO-MHWRWJLKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 239.28, ALogP 2.15, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIKey: NSKPVIWWYIXTDV-HOGMWEGNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.44, ALogP 3.39, HBA 7, HBD 1, PSA 102.42, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2c[nH]c3ccccc23)cs1
InChIKey: CZPKKFHCHZTGAZ-CAOOACKPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.36, ALogP 3.3, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): C/C(=N\N=C(/N)SC1CC(=O)N(c2ccccc2)C1=O)c1cccs1
InChIKey: PQOSJXZNDUUZQP-YBFXNURJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.48, ALogP 2.85, HBA 6, HBD 1, PSA 88.12, QED 0.39
Compound (SMILES): NC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: JCZQBHYCARTJSB-VGOFMYFVSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.24, ALogP 1.86, HBA 5, HBD 2, PSA 123.76, QED 0.5
Compound (SMILES): Oc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O
InChIKey: BKMPLPYINULWHA-MHWRWJLKSA-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 324.41, ALogP 0.23, HBA 6, HBD 4, PSA 89.35, QED 0.27
Compound (SMILES): N#C/C(N)=C(C#N)\N=C\c1cccc(Cl)c1
InChIKey: BKMDREINDHMFQI-XVCWLYTKSA-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 230.66, ALogP 1.98, HBA 4, HBD 1, PSA 85.96, QED 0.62
Compound (SMILES): COc1ccccc1CC1SC(N/N=C/c2ccco2)=NC1=O
InChIKey: JZGWNEGPTUVELP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.38, ALogP 2.45, HBA 6, HBD 1, PSA 76.19, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: PQOZMMUSTZMNTC-UFFVCSGVSA-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 389.24, ALogP 4.63, HBA 5, HBD 2, PSA 79.51, QED 0.49
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(O)c(OC)c2)c2ccccc2n1
InChIKey: YKHGELXHBXRFIF-JVWAILMASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.49, ALogP 4.78, HBA 6, HBD 2, PSA 93.04, QED 0.32
Compound (SMILES): CCOc1ccc(N/N=C(/C#N)C(N)=O)cc1
InChIKey: SXRHRBQAXWZTFE-GDNBJRDFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.24, ALogP 0.86, HBA 5, HBD 2, PSA 100.5, QED 0.58
Compound (SMILES): Cn1ncc(Br)c1C(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: GJRGHHDRIGEYCV-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.31, ALogP 2.71, HBA 7, HBD 1, PSA 102.65, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=S)NC2CCS(=O)(=O)C2)cc1
InChIKey: ANGNMYHLYVPNQE-RIYZIHGNSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.43, ALogP 0.68, HBA 5, HBD 2, PSA 79.79, QED 0.48