lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(/C=N/c2cccc3ncccc23)cc1
InChIKey: LSWLIWVNDOVRID-DEDYPNTBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 4.38, HBA 3, HBD 0, PSA 34.48, QED 0.66
Compound (SMILES): Cc1cc(/C=N/NC(=O)CC2(C)OCCO2)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIKey: MZHMFTHMCXYCFQ-SSDVNMTOSA-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 410.3, ALogP 4, HBA 5, HBD 1, PSA 64.85, QED 0.6
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: BQVBELHRRMPXBA-PXLXIMEGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.53, ALogP 3.08, HBA 7, HBD 1, PSA 111.13, QED 0.31
Compound (SMILES): CC/N=C1\SC(CC(=O)Nc2sc3c(c2C#N)CCCC3)C(=O)N1CC
InChIKey: NSTJVSITILKBOT-ZZEZOPTASA-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 390.53, ALogP 3.17, HBA 6, HBD 1, PSA 85.56, QED 0.84
Compound (SMILES): N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)c2cccs2)cc1
InChIKey: LKJQCSGJUPWUBT-QOCHGBHMSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 343.41, ALogP 4.23, HBA 3, HBD 0, PSA 56.46, QED 0.7
Compound (SMILES): COc1ccc(-c2ccnc3nc(/N=C/N(C)C)nn23)cc1
InChIKey: HSMBSVVEDQZTRD-LICLKQGHSA-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 296.33, ALogP 2.02, HBA 6, HBD 0, PSA 67.91, QED 0.54
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNCCCO
InChIKey: JWUFXMGGMZSQIM-KAMYIIQDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.33, ALogP 1.56, HBA 4, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)C(O)c1ccccc1
InChIKey: RFSJPRZOBLMLCJ-RIYZIHGNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.31, ALogP 1.84, HBA 6, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): CCC/N=C/c1c(CCC)nn(-c2nc3ccccc3s2)c1O
InChIKey: MEAYICBBWREZDJ-WOJGMQOQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.44, ALogP 3.97, HBA 6, HBD 1, PSA 63.3, QED 0.7
Compound (SMILES): COc1ccc(CCN2/C(=N/C(=O)CCC(=O)O)SC3CS(=O)(=O)CC32)cc1OC
InChIKey: JNVVLYWDBULAQT-VXPUYCOJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.54, ALogP 1.21, HBA 7, HBD 1, PSA 122.57, QED 0.61
Compound (SMILES): Cc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1F
InChIKey: OQMFXVDRXLJQKM-RGVLZGJSSA-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 279.31, ALogP 4.74, HBA 2, HBD 1, PSA 32.59, QED 0.67
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccc(Br)s2)n1
InChIKey: FEGSLDKUUMSUKO-LFYBBSHMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.18, ALogP 2.76, HBA 6, HBD 2, PSA 70.4, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(Nc2c(NCCCN3CCN(CC)CC3)c(=O)c2=O)CC1
InChIKey: MDZVLUPXYGJYRX-UHFFFAOYSA-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 421.54, ALogP 0.75, HBA 8, HBD 2, PSA 94.22, QED 0.45
Compound (SMILES): Oc1ccc(/C=N/CC2COc3ccccc3O2)cc1
InChIKey: NEHSUEIZIBYGAB-RQZCQDPDSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 269.3, ALogP 2.65, HBA 4, HBD 1, PSA 51.05, QED 0.87
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cccnc2)cc1)Nc1ccccc1
InChIKey: VRENETYCEIAJEZ-YDZHTSKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.4, ALogP 2.86, HBA 5, HBD 2, PSA 92.68, QED 0.49
Compound (SMILES): CCOC(=O)N/N=C\c1ccc(C)s1
InChIKey: FUCRDCMKCXDOSX-POHAHGRESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 212.27, ALogP 2.14, HBA 4, HBD 1, PSA 50.69, QED 0.62
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C)s3)nnc2-c2ccccc2)cc1
InChIKey: ZIMLZEIYEFSPOS-ZVHZXABRSA-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 447.59, ALogP 4.86, HBA 7, HBD 1, PSA 72.17, QED 0.25
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CO/N=C(\C)c1cccs1
InChIKey: OWGHQNUBNVZOHE-DEDYPNTBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.45, ALogP 4.25, HBA 4, HBD 1, PSA 50.69, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N/N=C/c1c(Cl)cccc1Cl
InChIKey: HWRBKCKGDSRBJT-LZYBPNLTSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.16, ALogP 3.1, HBA 3, HBD 1, PSA 46.39, QED 0.69
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@H]2C(=O)N1c1ccc(F)cc1F
InChIKey: ZBOVGIDRVOKEKJ-LLEBQJRWSA-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 534.51, ALogP 1.77, HBA 9, HBD 3, PSA 142.03, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)N/N=C/c1ccc(Cl)cc1
InChIKey: QIGWLXQUULXXLW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.79, ALogP 2.15, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C(Cl)=C/c1ccccc1
InChIKey: WQMOWVGZKGIPPZ-BMWMMMPHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.8, ALogP 3.67, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): COc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)ccc1O
InChIKey: GWBCIDJFKIVNAA-RQZCQDPDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.3, ALogP 2.18, HBA 5, HBD 2, PSA 83.28, QED 0.67
Compound (SMILES): Cc1sc2nc(C)n(/N=C/N(C)C)c(=O)c2c1C
InChIKey: SXMGPNRHYQZWLX-AWNIVKPZSA-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 264.35, ALogP 1.74, HBA 5, HBD 0, PSA 50.49, QED 0.61
Compound (SMILES): C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccc(Cl)s1
InChIKey: FFMYEPDTPWQSSE-RQZCQDPDSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.8, ALogP 3.08, HBA 5, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): CO/N=C/CC(=O)c1cnc(-c2ccccc2)s1
InChIKey: VBXJGHDNRIWDQT-OVCLIPMQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.32, ALogP 3.02, HBA 5, HBD 0, PSA 51.55, QED 0.47
Compound (SMILES): CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)C1c1ccsc1
InChIKey: SYJWDLHZPHYXKU-VKAVYKQESA-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 317.41, ALogP 4.12, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): CCSc1nc(O)c2c(n1)N=C(C)/C(=C(/O)OC(C)C)C2c1ccncc1
InChIKey: ZZUGKSTUCOIEGU-QGOAFFKASA-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.48, ALogP 4.12, HBA 8, HBD 2, PSA 100.72, QED 0.45
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1COc1ccc(F)cc1
InChIKey: JSCHIXRNMDYICD-MXAYSNPKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.3, ALogP 4.94, HBA 4, HBD 1, PSA 59.92, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)c(C)nn2C)cc1
InChIKey: QVRHBIWEJSNASF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.85, ALogP 2.99, HBA 5, HBD 1, PSA 62.52, QED 0.65
Compound (SMILES): C/C(=N/NC(=O)CNc1ccc(C)cc1)c1ccc(Cl)cc1
InChIKey: GBDLUGDZKHILOD-MOSHPQCFSA-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 315.8, ALogP 3.6, HBA 3, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): O=C1NCC(c2ccccc2)C1C(=O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: BBYMEJVLULWSRI-RAWMCFOBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.3, ALogP 4.23, HBA 4, HBD 2, PSA 83.7, QED 0.35
Compound (SMILES): Clc1ccccc1/C(=N/c1cccc(Br)c1)N1CCOCC1
InChIKey: QESGNZQQXHOVHR-JZJYNLBNSA-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 379.69, ALogP 4.51, HBA 2, HBD 0, PSA 24.83, QED 0.57
Compound (SMILES): COc1cc(/C=c2\sc3n(c2=O)C(c2ccccc2)C(c2ccccc2)=NN=3)ccc1O
InChIKey: ZBIHXTZSHBZSHB-QNGOZBTKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.51, ALogP 3.08, HBA 7, HBD 1, PSA 76.18, QED 0.53
Compound (SMILES): C/C(=N\OCC(=O)Nn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1
InChIKey: FTSBYHHNXUHWQI-CIAFOILYSA-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 352.35, ALogP 1.2, HBA 6, HBD 2, PSA 105.55, QED 0.53
Compound (SMILES): CC/N=C1\SC(C(=O)Nc2cccc(C(=O)O)c2)CC(=O)N1CC
InChIKey: TZMGAZSFYOBZAW-MSUUIHNZSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.41, ALogP 2.05, HBA 5, HBD 2, PSA 99.07, QED 0.85
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)C1=C(NCCO)CC(c2ccccc2)CC1=O
InChIKey: HVLIZCQSPYEAPJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.5, ALogP 2.61, HBA 6, HBD 2, PSA 103.78, QED 0.45
Compound (SMILES): Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/NC(=O)CC#N)c2-c2ccccc2)cc1
InChIKey: VKRGEHLEUWOLNA-VUTHCHCSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.5, ALogP 5.48, HBA 4, HBD 1, PSA 70.18, QED 0.33
Compound (SMILES): CC/C(=N/Nc1ccccc1C)c1cnnc(SC)n1
InChIKey: VCJAKRLOCKLAFW-BOPFTXTBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.39, ALogP 3.13, HBA 6, HBD 1, PSA 63.06, QED 0.52
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2cccn2C)[nH]n1)=C\c1ccccc1
InChIKey: WXCPVGSUCJEGEE-NKSMKPMTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.4, ALogP 3.23, HBA 4, HBD 2, PSA 75.07, QED 0.56
Compound (SMILES): Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccco1)CCCC3
InChIKey: RZFWFLAJJRVMRQ-RQZCQDPDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.38, ALogP 3.12, HBA 6, HBD 0, PSA 60.39, QED 0.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)COc1cccc(/C=N/NC(=O)C(=O)NCc2ccccc2)c1
InChIKey: MQZODRWQEXYNRU-LQKURTRISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.52, ALogP 3.09, HBA 5, HBD 3, PSA 108.89, QED 0.27
Compound (SMILES): CC/N=C1\S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1CC
InChIKey: FDGMHVXFEWDBLE-GZNJHTOZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.93, ALogP 5.4, HBA 5, HBD 0, PSA 45.81, QED 0.64
Compound (SMILES): C/C(=N\N=C(/N)c1nonc1N)c1ccc2c(c1)OCO2
InChIKey: OQCJBAKTIMXQBH-GIDUJCDVSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.27, ALogP 0.51, HBA 8, HBD 2, PSA 134.14, QED 0.48
Compound (SMILES): CCN1C(=O)CC(C(=O)NC)S/C1=N\c1cc(Cl)c(O)c(Cl)c1
InChIKey: LTVKKSZZJPMCKC-JXAWBTAJSA-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 376.27, ALogP 2.79, HBA 5, HBD 2, PSA 82, QED 0.85
Compound (SMILES): C/C(=N/Nc1ccc(C)cc1)C1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-]
InChIKey: KKLBOCLKUIMOKW-ZHZULCJRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.43, ALogP 3.58, HBA 6, HBD 2, PSA 87.07, QED 0.38
Compound (SMILES): C/C(=N/NC1=NC(=O)CC(C(=O)Nc2ccccc2)S1)c1cccs1
InChIKey: SWLAUPCFNKYBQA-JAIQZWGSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.48, ALogP 3.09, HBA 6, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c2)cc1
InChIKey: YAAUILPICRTSRH-AJBULDERSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 551.63, ALogP 5.11, HBA 7, HBD 2, PSA 114.68, QED 0.2
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CCCc3ccccc32)c(C)o1
InChIKey: YXXNABDFIARHTP-FBMGVBCBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.34, ALogP 3.37, HBA 3, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): Cc1ccc(N/N=C2\COC(C)(C)CC2=O)cc1
InChIKey: NJKOKKQZGZQPAS-FOWTUZBSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.31, ALogP 2.53, HBA 4, HBD 1, PSA 50.69, QED 0.82
Compound (SMILES): COc1ccc(/C=N/n2cnnc2SCCO)cc1
InChIKey: LCQICZXAEPFXOF-RIYZIHGNSA-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 278.34, ALogP 1.25, HBA 7, HBD 1, PSA 72.53, QED 0.64
Compound (SMILES): C/C(=N/NC(=O)c1ccccc1O)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIKey: LBPSOPUFTJZYRK-OYKKKHCWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.45, ALogP 3.23, HBA 5, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/NS(=O)(=O)c2ccccc2)o1
InChIKey: HBNUNJOGXFVBKO-UKTHLTGXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.31, ALogP 1.9, HBA 4, HBD 1, PSA 71.67, QED 0.68
Compound (SMILES): Cc1sc(N/N=C/c2ccco2)nc1-c1ccccc1
InChIKey: CTQQNOAZROJVOQ-MHWRWJLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.36, ALogP 4.16, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccco1)=C\c1ccccc1
InChIKey: NNIHUDSQNQLACM-SVSXJNCISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.38, ALogP 3.76, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CC1S/C(=N\C)N(C)C1=O
InChIKey: DWOQEDLNZSBFHQ-MSUUIHNZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 1.75, HBA 6, HBD 1, PSA 88.07, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(OCCOc2ccccc2/C=N/n2cnnc2)cc1
InChIKey: JLBNJZXUAQYQNE-RGVLZGJSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.34, ALogP 2.53, HBA 8, HBD 0, PSA 104.67, QED 0.27
Compound (SMILES): C/C(=N\NC(=O)c1csc(C)c1C)c1ccco1
InChIKey: PXQDRLKPDIAMHV-NTEUORMPSA-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 262.33, ALogP 3.11, HBA 4, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)c2ccncc2)c1O
InChIKey: CNHKGIRWSUIXLS-DJKKODMXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.33, ALogP 0.68, HBA 6, HBD 3, PSA 112.91, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccccc1OCc1ccccc1Cl
InChIKey: LJZKQBQSFACXRQ-WSDLNYQXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 4.01, HBA 3, HBD 2, PSA 66.48, QED 0.52
Compound (SMILES): Cn1/c(=N/N=C/c2ccc([N+](=O)[O-])cc2)sc2ccccc21
InChIKey: SHUAXCLPZOVZGO-PDTIZXBLSA-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 312.35, ALogP 3.08, HBA 6, HBD 0, PSA 72.79, QED 0.42
Compound (SMILES): Cc1ccc(CSCC(=O)N/N=C/c2sccc2C)cc1
InChIKey: HZEUBQRRTOFTQI-RQZCQDPDSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 318.47, ALogP 3.75, HBA 4, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(-c2ccccc2Br)o1
InChIKey: NLIAQFVZIDEKRG-LQSIYPFOSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.24, ALogP 3.97, HBA 7, HBD 2, PSA 106.79, QED 0.35
Compound (SMILES): O=[N+]([O-])C/C(=N\N=C/c1oc(O)c2ccccc12)Nc1ccc(F)cc1
InChIKey: QMLJCLUAMHVSQV-OCKHKDLRSA-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 356.31, ALogP 3.4, HBA 6, HBD 2, PSA 113.26, QED 0.31
Compound (SMILES): CN1CCN(/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)CC1.Cl
InChIKey: KARLUGLUIZKUDS-UDLBSFQBSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 370.5, ALogP 4.74, HBA 4, HBD 0, PSA 22.08, QED 0.61
Compound (SMILES): Oc1ccc(/C=N/NC(=S)NCc2ccco2)cc1
InChIKey: DJLOCHKJQGXJOL-OVCLIPMQSA-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 275.33, ALogP 1.98, HBA 4, HBD 3, PSA 69.79, QED 0.45
Compound (SMILES): COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: AACBBVORPYYWAY-MFKUBSTISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 481.53, ALogP 3.05, HBA 6, HBD 2, PSA 125.37, QED 0.36
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)c1c(O)nc2c(c1O)CCCC2
InChIKey: KTPGZXNQGRFJSZ-DJKKODMXSA-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 345.79, ALogP 2.79, HBA 5, HBD 3, PSA 94.81, QED 0.59
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N/N=C(\C)c2cccnc2)c2ccccc2n1
InChIKey: MBSPYMKXLCUOCP-OGLMXYFKSA-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 410.48, ALogP 4.85, HBA 5, HBD 1, PSA 76.47, QED 0.36
Compound (SMILES): CCCCCC(=O)O/N=C(\C)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIKey: KRWPEFQZKLMQNL-XDJHFCHBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.45, ALogP 3.57, HBA 6, HBD 0, PSA 77.73, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccc(OCCCF)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: UXEPHHLMWNZPJU-VPUKRXIYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.38, ALogP 5.07, HBA 5, HBD 1, PSA 69.15, QED 0.2
Compound (SMILES): CCO/C(O)=C(\C(=O)c1ccccc1)C(=N)NCCO
InChIKey: AMJCVTPMMLUATI-SDNWHVSQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.31, ALogP 1.23, HBA 5, HBD 4, PSA 102.64, QED 0.2
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: MCGPGGIXUUNDKL-LICLKQGHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.33, ALogP 1.4, HBA 8, HBD 1, PSA 128.2, QED 0.41
Compound (SMILES): COc1cc(/C(C)=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc(OC)c1OC
InChIKey: ZKODJRBDILLCOP-UVHMKAGCSA-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 462.43, ALogP 4.07, HBA 7, HBD 1, PSA 86.97, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc(/N=C/c2sc3ccccc3c2O)c1
InChIKey: WUPNMYHUTPZAIV-CXUHLZMHSA-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 298.32, ALogP 4.27, HBA 5, HBD 1, PSA 75.73, QED 0.45
Compound (SMILES): NC(=O)NC(=O)C[n+]1cccc(/C=N/O)c1.[Cl-]
InChIKey: CWHJWSZSGCJPRE-SODSUQDMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.21, ALogP -1.02, HBA 4, HBD 3, PSA 108.66, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1
InChIKey: DEHFADHHPJAFAC-LFVJCYFKSA-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 395.5, ALogP 3.35, HBA 5, HBD 1, PSA 63.16, QED 0.6
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1CN1CCc2cc(OC)c(OC)cc2C1C
InChIKey: IRUJTAWPTOLDKN-OKCVXOCRSA-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 491.56, ALogP 4.73, HBA 6, HBD 1, PSA 72.39, QED 0.36
Compound (SMILES): O=C(N/N=C1\CCc2ccccc21)c1ccccc1Cl
InChIKey: FXQNEUQLMCWHIT-OBGWFSINSA-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 284.75, ALogP 3.42, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1nnc(-c2ccccc2)s1
InChIKey: DVPCAQYLPOIRFR-SRZZPIQSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.88, ALogP 4.81, HBA 7, HBD 1, PSA 76.19, QED 0.5
Compound (SMILES): CCc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1
InChIKey: VTXDBHIZYHBZQQ-VAWYXSNFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.35, ALogP 3.87, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: UVQSFBLHQOVEBY-KEBDBYFISA-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 322.29, ALogP 3.48, HBA 3, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): Cc1ccc(/N=C/c2ccc[nH]2)c(O)c1
InChIKey: FHXINBDOKQAZCX-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 200.24, ALogP 2.78, HBA 2, HBD 2, PSA 48.38, QED 0.72
Compound (SMILES): CC(C)(C)/N=C1/C=C(O)OC12CCCCC2
InChIKey: MKSNHZRVMVOPJO-UVTDQMKNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 223.32, ALogP 3.36, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIKey: VHVFSOMYPPYUQT-GIJQJNRQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.33, ALogP 2.25, HBA 5, HBD 1, PSA 69.15, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)c2cccc(F)c2)cc1
InChIKey: QNEKFVQKMBGELS-YDZHTSKRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 2.97, HBA 5, HBD 2, PSA 88.38, QED 0.53
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: LKOMBKZXBHEVGB-DARPEHSRSA-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 392.4, ALogP 3.99, HBA 5, HBD 1, PSA 67.76, QED 0.29
Compound (SMILES): COc1cc(O)oc1/C=N/c1ccc(Cl)cc1Cl
InChIKey: HKRWJSRJNMAHDO-GIDUJCDVSA-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 286.11, ALogP 4.05, HBA 4, HBD 1, PSA 54.96, QED 0.87