lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1ccccn1
InChIKey: HWPVZTDNLUJHLN-KOEQRZSOSA-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 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 354.46, ALogP 3.8, HBA 4, HBD 0, PSA 31.73, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)cc1
InChIKey: GUMJUHLIYYTNJZ-KNTRCKAVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.41, ALogP 4.36, HBA 4, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): CN(C)c1nc(Oc2ccc(/C=N/O)cc2)nc(N(C)C)n1
InChIKey: DZKNNBBQRNHXPY-OQLLNIDSSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 302.34, ALogP 1.6, HBA 8, HBD 1, PSA 86.97, QED 0.51
Compound (SMILES): Cc1cc(C(=O)O)ccc1N/C=C1\CCCCC1=O
InChIKey: XEGGEBDBXPBQLS-FMIVXFBMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.3, ALogP 3.13, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ACPLARQGNNTOOO-RUMWWMSVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 500.61, ALogP 5.76, HBA 6, HBD 1, PSA 75.41, QED 0.24
Compound (SMILES): Cc1ccc(/N=C/c2nc(/C=C/c3cccc([N+](=O)[O-])c3)oc2O)cc1
InChIKey: SDDFBLSQWCJIHO-KEPXNORLSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 349.35, ALogP 4.52, HBA 6, HBD 1, PSA 101.76, QED 0.41
Compound (SMILES): COc1ccc(NCC(=O)N/N=C2\CCc3ccccc32)cc1
InChIKey: ILPSQGMOCWFPPY-LVZFUZTISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 2.57, HBA 4, HBD 2, PSA 62.72, QED 0.83
Compound (SMILES): Clc1ccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)c(Cl)c1
InChIKey: KZMNEUDJPXGUHK-LIMNOBDPSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  12859 nM (pChEMBL 4.890999794006348)
Descriptors: MW 370.24, ALogP 4.47, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(C)c(C)c3)c2O)cc1
InChIKey: NPMQQPZLEBASQD-MZJWZYIUSA-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 492.56, ALogP 3.85, HBA 9, HBD 2, PSA 131.59, QED 0.37
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2cccc3ccccc23)C1
InChIKey: OQNCUEZPKYORPP-BSYVCWPDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.45, ALogP 4.62, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): Cc1ccc(N/N=C/c2c(O)cc(C)oc2=O)cc1
InChIKey: FJUQGJTYCQSRPV-OVCLIPMQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.28, ALogP 2.41, HBA 5, HBD 2, PSA 74.83, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cc(O)nc2ccccc12
InChIKey: LNPIXLAODUWSKY-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 307.31, ALogP 2.41, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): CC(C)CCN(C)c1ccc(/C=N/n2cnnc2)cc1
InChIKey: QHFNCOQJVLYKLP-VCHYOVAHSA-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 271.37, ALogP 2.64, HBA 5, HBD 0, PSA 46.31, QED 0.76
Compound (SMILES): COc1ccc(CCNC=C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: YUKIYLCVWCDSEP-UHFFFAOYSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.39, ALogP 2.67, HBA 4, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(Cc4ccco4)c3nc12
InChIKey: XTDBTWAFCXMXMA-SGWCAAJKSA-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 436.43, ALogP 2.61, HBA 8, HBD 0, PSA 118.55, QED 0.4
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc3c(c2)OCO3)n1
InChIKey: LPDRYNZAQKIBGG-WSDLNYQXSA-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 391.44, ALogP 2.72, HBA 9, HBD 2, PSA 96.79, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1
InChIKey: BZKTXCFGSQMZER-LPYMAVHISA-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 332.41, ALogP 3.56, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): C(=N/Nc1ccccc1)\c1ccc(N2CCOCC2)cc1
InChIKey: AOZBQCDCTRIVFT-NBVRZTHBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.36, ALogP 2.97, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1cc(Br)ccc1O
InChIKey: HVDMYXJBUPVNFP-CXUHLZMHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.19, ALogP 3.23, HBA 3, HBD 2, PSA 61.69, QED 0.51
Compound (SMILES): CCOc1ccc(/C=N/c2cccc3ncccc23)cc1
InChIKey: LSWLIWVNDOVRID-DEDYPNTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.34, ALogP 4.38, HBA 3, HBD 0, PSA 34.48, QED 0.66
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: BQVBELHRRMPXBA-PXLXIMEGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.53, ALogP 3.08, HBA 7, HBD 1, PSA 111.13, QED 0.31
Compound (SMILES): N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)c2cccs2)cc1
InChIKey: LKJQCSGJUPWUBT-QOCHGBHMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 = 1412.5 nM (pChEMBL 5.849999904632568)
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 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 = 19952.62 nM (pChEMBL 4.699999809265137)
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: 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 = 3162.3 nM (pChEMBL 5.5)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 313.18, ALogP 2.76, HBA 6, HBD 2, PSA 70.4, QED 0.68
Compound (SMILES): Oc1ccc(/C=N/CC2COc3ccccc3O2)cc1
InChIKey: NEHSUEIZIBYGAB-RQZCQDPDSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.3, ALogP 2.65, HBA 4, HBD 1, PSA 51.05, QED 0.87
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 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 = 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): O=C(Cc1cccs1)N/N=C/C(Cl)=C/c1ccccc1
InChIKey: WQMOWVGZKGIPPZ-BMWMMMPHSA-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 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: 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 = 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): CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)C1c1ccsc1
InChIKey: SYJWDLHZPHYXKU-VKAVYKQESA-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 = 1000 nM (pChEMBL 6)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.48, ALogP 4.12, HBA 8, HBD 2, PSA 100.72, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)c(C)nn2C)cc1
InChIKey: QVRHBIWEJSNASF-YBFXNURJSA-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 = 5623.4 nM (pChEMBL 5.25)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.8, ALogP 3.6, HBA 3, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): Clc1ccccc1/C(=N/c1cccc(Br)c1)N1CCOCC1
InChIKey: QESGNZQQXHOVHR-JZJYNLBNSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
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: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.35, ALogP 1.2, HBA 6, HBD 2, PSA 105.55, QED 0.53
Compound (SMILES): CC/C(=N/Nc1ccccc1C)c1cnnc(SC)n1
InChIKey: VCJAKRLOCKLAFW-BOPFTXTBSA-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 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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.4, ALogP 3.23, HBA 4, HBD 2, PSA 75.07, QED 0.56
Compound (SMILES): CC/N=C1\S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1CC
InChIKey: FDGMHVXFEWDBLE-GZNJHTOZSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.93, ALogP 5.4, HBA 5, HBD 0, PSA 45.81, QED 0.64
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 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: 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 372.48, ALogP 3.09, HBA 6, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CCCc3ccccc32)c(C)o1
InChIKey: YXXNABDFIARHTP-FBMGVBCBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 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: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.45, ALogP 3.23, HBA 5, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): Cc1sc(N/N=C/c2ccco2)nc1-c1ccccc1
InChIKey: CTQQNOAZROJVOQ-MHWRWJLKSA-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 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: 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 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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.41, ALogP 1.75, HBA 6, HBD 1, PSA 88.07, QED 0.82
Compound (SMILES): C/C(=N\NC(=O)c1csc(C)c1C)c1ccco1
InChIKey: PXQDRLKPDIAMHV-NTEUORMPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.33, ALogP 3.11, HBA 4, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccccc1OCc1ccccc1Cl
InChIKey: LJZKQBQSFACXRQ-WSDLNYQXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.81, ALogP 4.01, HBA 3, HBD 2, PSA 66.48, QED 0.52
Compound (SMILES): Cc1ccc(CSCC(=O)N/N=C/c2sccc2C)cc1
InChIKey: HZEUBQRRTOFTQI-RQZCQDPDSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.24, ALogP 3.97, HBA 7, HBD 2, PSA 106.79, QED 0.35
Compound (SMILES): CN1CCN(/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)CC1.Cl
InChIKey: KARLUGLUIZKUDS-UDLBSFQBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 275.33, ALogP 1.98, HBA 4, HBD 3, PSA 69.79, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(OCCCF)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: UXEPHHLMWNZPJU-VPUKRXIYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.38, ALogP 5.07, HBA 5, HBD 1, PSA 69.15, QED 0.2
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: MCGPGGIXUUNDKL-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 = 31622.8 nM (pChEMBL 4.5)
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: 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 = 100 nM (pChEMBL 7)
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: 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 298.32, ALogP 4.27, HBA 5, HBD 1, PSA 75.73, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1
InChIKey: DEHFADHHPJAFAC-LFVJCYFKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 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: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 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 Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
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): COc1ccc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: UVQSFBLHQOVEBY-KEBDBYFISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 200.24, ALogP 2.78, HBA 2, HBD 2, PSA 48.38, QED 0.72
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: LKOMBKZXBHEVGB-DARPEHSRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 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: 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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.11, ALogP 4.05, HBA 4, HBD 1, PSA 54.96, QED 0.87
Compound (SMILES): N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: RMWGLYFEHPGDNC-QLYXXIJNSA-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 386.84, ALogP 5.21, HBA 2, HBD 1, PSA 68.49, QED 0.66
Compound (SMILES): COc1cc(/C=N\n2nnnc2N)ccc1OCc1ccc(F)cc1
InChIKey: JFNFFOKQIVNSSR-OCKHKDLRSA-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 342.33, ALogP 1.86, HBA 8, HBD 1, PSA 100.44, QED 0.69
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1
InChIKey: BDEGNMPBXHCKHM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 438.51, ALogP 3.71, HBA 7, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): COc1ccccc1/N=C1\C(Cl)=C(O)OC1OC(=O)c1ccco1
InChIKey: XHTYHOWDOHUOQN-QGOAFFKASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.73, ALogP 3.54, HBA 7, HBD 1, PSA 90.49, QED 0.85
Compound (SMILES): C/C(=N/OC(=O)c1ccccc1Br)c1ccc(C)cc1
InChIKey: DZXHCQWXNXWLCK-PDGQHHTCSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 332.2, ALogP 4.34, HBA 3, HBD 0, PSA 38.66, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)cc1
InChIKey: RBMUBAYHBUBLMR-MHWRWJLKSA-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 264.76, ALogP 3.37, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CSc1ccc(/C=N/NC(=O)CNc2ccc3ccccc3c2)cc1
InChIKey: AREORXJIVORCRV-LPYMAVHISA-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 349.46, ALogP 4.12, HBA 4, HBD 2, PSA 53.49, QED 0.4
Compound (SMILES): COc1ccc(/C=N/c2nc3ccccc3n2C)cc1OC
InChIKey: NIVPNZXIFUIKGF-WOJGMQOQSA-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 295.34, ALogP 3.34, HBA 5, HBD 0, PSA 48.64, QED 0.69
Compound (SMILES): Cc1ccc(/N=C/c2ccc(O)cc2O)cc1F
InChIKey: GMKGSMLWXBWFSQ-LZYBPNLTSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 245.25, ALogP 3.3, HBA 3, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)O/N=C/c1ccccc1Cl
InChIKey: HFMWTCUMCWUXMW-MHWRWJLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.71, ALogP 3.92, HBA 3, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): CCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: VMEUGXMETFIIRD-HEHNFIMWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.39, ALogP 2.08, HBA 6, HBD 0, PSA 92.52, QED 0.68
Compound (SMILES): O=C1N/C(=C\c2nc3ccccc3s2)c2ccccc21
InChIKey: OTPPLCSGGYKMAA-LCYFTJDESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.34, ALogP 3.54, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CC/C(=N\n1nnnc1Nc1ccccc1)c1ccccc1
InChIKey: SUXKRFZQTQJHFB-XDJHFCHBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.35, ALogP 3.08, HBA 6, HBD 1, PSA 67.99, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1C1=COCCO1
InChIKey: VCABPOXEJDHRLW-SSZFMOIBSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.37, ALogP 2.61, HBA 7, HBD 1, PSA 86.58, QED 0.61
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc2c(ccc3ccccc32)o1
InChIKey: IYBBOHFITSTGKT-CIAFOILYSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.33, ALogP 3.74, HBA 4, HBD 1, PSA 67.49, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccccc3)ccc2OC)cc1
InChIKey: JLJMRIUAMGDROC-HZHRSRAPSA-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 440.48, ALogP 3.24, HBA 7, HBD 1, PSA 103.29, QED 0.25
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2
InChIKey: MTLAELNAVRWQCD-DYTRJAOYSA-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 464.31, ALogP 4.18, HBA 7, HBD 1, PSA 86.58, QED 0.52
Compound (SMILES): COc1ccc(-c2nc3c(n2O)CCC/C3=N\O)cc1
InChIKey: UQTJOLWTUBRBAZ-LFIBNONCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.29, ALogP 2.31, HBA 6, HBD 2, PSA 79.87, QED 0.5
Compound (SMILES): CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)cc3)c(=O)c2c1C
InChIKey: OXAUNJUJMMASLP-UFWORHAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.39, ALogP 2.53, HBA 8, HBD 1, PSA 93.78, QED 0.57
Compound (SMILES): CC(=O)N1c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2CC1C
InChIKey: USQYVFMSGAJDOH-ZVBGSRNCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.15, ALogP 4.97, HBA 3, HBD 1, PSA 52.9, QED 0.66
Compound (SMILES): Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccccc1
InChIKey: OIYLPMKRHQKGFW-STBIYBPSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 887 (primary qHTS assay for 15hLO-1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.53, ALogP 4.71, HBA 5, HBD 1, PSA 68.39, QED 0.24
Compound (SMILES): Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccccc2)c1
InChIKey: JEVXWYHFHGCQFK-RGVLZGJSSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 325.37, ALogP 1.64, HBA 4, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C=N/OC(=O)c2cccs2)o1
InChIKey: ZLSBZWFLDHEKEJ-RQZCQDPDSA-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 361.4, ALogP 4.05, HBA 8, HBD 0, PSA 78.1, QED 0.3