lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)cc(OC)c1
InChIKey: YZALTYFOCATYBV-BENRWUELSA-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 = 72600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cc(O)ccc1Br
InChIKey: LORAIYRAEUJSOA-YDZHTSKRSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 425.28, ALogP 4.35, HBA 4, HBD 2, PSA 70.92, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIKey: BVSCZWKUKSCRLK-XDHOZWIPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.26, ALogP 4.75, HBA 3, HBD 1, PSA 35.83, QED 0.79
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: VRCSTCUVVHYHRS-HAVVHWLPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.56, ALogP 2.32, HBA 6, HBD 1, PSA 91.31, QED 0.5
Compound (SMILES): O=C(N/N=C1\CCCc2c1[nH]c1ccc(Cl)cc21)c1ccncc1
InChIKey: IYHPMSUEMBCZJE-CJLVFECKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.8, ALogP 3.69, HBA 3, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(/C=N/Nc2nc3ccccc3s2)cc1
InChIKey: QTTRUZMZMHQLEN-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.38, ALogP 3.7, HBA 5, HBD 2, PSA 66.38, QED 0.57
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)c1nnc2n1CCCCC2
InChIKey: KTRRUWMJMNXPMQ-DEDYPNTBSA-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 349.23, ALogP 3.65, HBA 6, HBD 1, PSA 78.89, QED 0.68
Compound (SMILES): O=S(=O)(N/N=C1\CC(c2ccccc2)Oc2ccccc21)c1ccccc1
InChIKey: VBUXUIBABREPPX-ZBJSNUHESA-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 378.45, ALogP 3.89, HBA 4, HBD 1, PSA 67.76, QED 0.7
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/NS(=O)(=O)c1ccc(Br)cc1)CCC2
InChIKey: NXWOVSFBVKFYEN-CZIZESTLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.33, ALogP 4.08, HBA 3, HBD 1, PSA 58.53, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3ccc(O)cc3O)cc2)c1
InChIKey: GTAPYAIIWYXPPJ-VULFUBBASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(/N=C/C=C\c2ccco2)CC1
InChIKey: RIXYXHUGLYBJRG-NSFRZYPPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.39, ALogP 3.11, HBA 5, HBD 0, PSA 41.21, QED 0.8
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1COc1ccc(Cl)cc1
InChIKey: BNTNNOCIDBSERY-FSJBWODESA-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 398.85, ALogP 4.59, HBA 5, HBD 1, PSA 73.06, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c1
InChIKey: OGLMZOJADQEBTA-RGVLZGJSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.32, ALogP 2.8, HBA 5, HBD 2, PSA 104.79, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)c1cc(C(C)C)n[nH]1)c1ccco1
InChIKey: UKVGXSWHWMKYFJ-NTEUORMPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.3, ALogP 2.28, HBA 4, HBD 2, PSA 83.28, QED 0.65
Compound (SMILES): Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccccc1
InChIKey: LSICYZSYPLJLKI-RGVLZGJSSA-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 335.37, ALogP 3.84, HBA 6, HBD 1, PSA 85.35, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1O
InChIKey: HBZUFNTXGGIEMG-NLRVBDNBSA-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 399.49, ALogP 4.1, HBA 4, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)=C(O)C1
InChIKey: MSIANYAPWFZFPD-BUVRLJJBSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.57, ALogP 3.41, HBA 5, HBD 2, PSA 68.17, QED 0.55
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1OC
InChIKey: VHDWFGPDJUOKSD-QGMBQPNBSA-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 392.39, ALogP 1.55, HBA 8, HBD 2, PSA 132.16, QED 0.4
Compound (SMILES): Cc1ccc(/C=N/Nc2nncn2N)cc1.Cl
InChIKey: GSWNZAJSSRYKGD-WXIWBVQFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 216.25, ALogP 0.75, HBA 6, HBD 2, PSA 81.12, QED 0.45
Compound (SMILES): C/C(=N\NC1=NC(=O)C(C)S1)c1ccc([N+](=O)[O-])cc1
InChIKey: DENILIYOMZVVQY-VGOFMYFVSA-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 292.32, ALogP 1.93, HBA 6, HBD 1, PSA 96.96, QED 0.52
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C(\C)c2ccc3c(c2)OCCO3)cc1
InChIKey: ORSOVFGDRRTUBA-KGENOOAVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 2.94, HBA 5, HBD 1, PSA 69.15, QED 0.64
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N/N=C/c3ccccc3)cc21
InChIKey: QKQWGPDOUYDQFD-UFFVCSGVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.35, ALogP 3.3, HBA 5, HBD 2, PSA 83.69, QED 0.54
Compound (SMILES): COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OCC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: WTZHDRHPQXYAKQ-MLKPLNMJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 594.68, ALogP 2.61, HBA 11, HBD 1, PSA 155.89, QED 0.08
Compound (SMILES): ON=C1/C(=N\O)CC2(C/C1=N/O)OCCO2
InChIKey: RDCIKEVIDOSXDO-OZDSWYPASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 14134.18 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.19, ALogP 0.01, HBA 8, HBD 3, PSA 116.23, QED 0.4
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl
InChIKey: WXBJDZQMERTQSM-OMCISZLKSA-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 342.26, ALogP 3.36, HBA 4, HBD 2, PSA 54.24, QED 0.51
Compound (SMILES): C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(Cl)cc1
InChIKey: RYQXMEFZDSMLIB-DEDYPNTBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.87, ALogP 3.77, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(C)cc1
InChIKey: XYKOWDNGXCUZBU-VXLYETTFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.43, ALogP 2.75, HBA 4, HBD 2, PSA 68.87, QED 0.48
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]nc1-c1ccc(Br)cc1
InChIKey: XCCIHEYNTPEQJB-WKULSOCRSA-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 514.38, ALogP 5.32, HBA 6, HBD 1, PSA 85.16, QED 0.31
Compound (SMILES): Cc1cc(N2CCCC2)ccc1/C=N/n1cnnc1
InChIKey: FUUWDMXWVSAURT-RQZCQDPDSA-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 255.32, ALogP 2.07, HBA 5, HBD 0, PSA 46.31, QED 0.79
Compound (SMILES): CCCN1C(=O)/C(=C/c2cc(C)n(C)c2C)S/C1=N/c1ccc(OC)cc1
InChIKey: CRGMHPKKPUKSBC-GWSFVKJMSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.52, ALogP 4.66, HBA 5, HBD 0, PSA 46.83, QED 0.71
Compound (SMILES): COC(=O)c1ccc(/C=N/Nc2nc(C)c(C)s2)cc1
InChIKey: ZONHLVRESFXPIM-OVCLIPMQSA-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 289.36, ALogP 2.99, HBA 6, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): C(=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)\c1cccnc1
InChIKey: QYRFUAMRNAKEET-JLPGSUDCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 4.65, HBA 5, HBD 1, PSA 63.06, QED 0.42
Compound (SMILES): Cc1cc(O)c(/C=N/c2cccc(Cl)c2)c(=O)o1
InChIKey: FNPRWJJXZNBYJK-VIZOYTHASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.68, ALogP 3.06, HBA 4, HBD 1, PSA 62.8, QED 0.85
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C(\C)c3ccccc3O)ccc21
InChIKey: XRKPKUBQPYIRRP-CIAFOILYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 3.22, HBA 5, HBD 2, PSA 79.51, QED 0.57
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1ccccc1Br
InChIKey: HFYWERSFMMIDPA-DJKKODMXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.19, ALogP 3.32, HBA 4, HBD 1, PSA 71.67, QED 0.57
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c1O
InChIKey: YAUYUFMPMBGFKL-LPYMAVHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.41, ALogP 3.04, HBA 7, HBD 2, PSA 122.65, QED 0.26
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1COc1c(F)c(F)cc(F)c1F
InChIKey: KZSFFANLFSKUKQ-NCAUGAEKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.37, ALogP 4.5, HBA 6, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1
InChIKey: MCPAZAGPIZZMIK-CPNJWEJPSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  5267 nM (pChEMBL 5.2779998779296875)
Descriptors: MW 297.4, ALogP 3.19, HBA 4, HBD 0, PSA 37.6, QED 0.79
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: XNWAVXOFYMNWHM-XAYXJRQQSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 475.51, ALogP 2.39, HBA 9, HBD 0, PSA 117.15, QED 0.22
Compound (SMILES): COc1ccc2c(/C=N/Nc3ccc(C(=O)O)cc3)c[nH]c2c1
InChIKey: RXPCBVCAIOTJMB-VXLYETTFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.33, ALogP 3.32, HBA 4, HBD 3, PSA 86.71, QED 0.5
Compound (SMILES): C/N=C1\S/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1C
InChIKey: ZFHMIFJLPCVPHQ-FEGCFHEDSA-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 319.41, ALogP 2.96, HBA 4, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): Cc1ccc(CN/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIKey: JDAZPWVWORYCPF-ZHACJKMWSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.23, ALogP 4.24, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc3ccccc23)cc1
InChIKey: NZBRHKYJUWKMKG-XDHOZWIPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.35, ALogP 4, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C(/C=N\OCc3ccc(F)cc3)C2=O)cc1
InChIKey: LSRGFHKCOSGKKJ-VYYCAZPPSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.45, ALogP 4.3, HBA 5, HBD 0, PSA 68.2, QED 0.32
Compound (SMILES): CO/N=C/CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DJOXEDHUJJDYFH-SFQUDFHCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.3, ALogP 3.56, HBA 3, HBD 0, PSA 38.66, QED 0.46
Compound (SMILES): O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1ccccn1
InChIKey: FKCDEWAEPGIETO-CIAFOILYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.23, ALogP 3.69, HBA 3, HBD 1, PSA 54.35, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIKey: WYTYBZLFHVSJAB-RIYZIHGNSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: KHUBWTYTOXSIPC-SJVSIACESA-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 462.42, ALogP 2.63, HBA 8, HBD 5, PSA 174.39, QED 0.12
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)c1O
InChIKey: MUEGUSSEFNNZGS-KEBDBYFISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.38, ALogP 2.66, HBA 6, HBD 3, PSA 105.17, QED 0.46
Compound (SMILES): COCCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: ODVLPCJRMFAPLC-DYTRJAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.45, ALogP 3.81, HBA 8, HBD 1, PSA 120.49, QED 0.22
Compound (SMILES): CCOC(=O)C(/C=N/c1ncccc1C)=C(/O)OCC
InChIKey: WXXFJZJGEWIUHR-XXDWKQJCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.31, ALogP 2.46, HBA 6, HBD 1, PSA 81.01, QED 0.37
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2F)cc1
InChIKey: YSRSTHRZPBQBRC-UDWIEESQSA-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 331.42, ALogP 3.74, HBA 3, HBD 2, PSA 45.65, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N\N1CCN(c2ccccc2)CC1
InChIKey: RYVNKLPZPBQMJK-JXAWBTAJSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 2.75, HBA 5, HBD 0, PSA 61.98, QED 0.49
Compound (SMILES): C/C(=C\C(=O)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIKey: CWSIRDWGYWYIEI-XYOKQWHBSA-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 313.33, ALogP 3.43, HBA 4, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(C)o1
InChIKey: FXIHHVGINKNRKU-LICLKQGHSA-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 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 254.29, ALogP 3.3, HBA 4, HBD 2, PSA 66.21, QED 0.56
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccccc1OCc1ccc(Cl)cc1
InChIKey: CJRJTOWKOUBTTF-YDZHTSKRSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 365.82, ALogP 4.08, HBA 4, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)cc1
InChIKey: FHRQKJRFJRVOQR-UFWORHAWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.82, ALogP 4.64, HBA 6, HBD 1, PSA 55.74, QED 0.55
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N/N=C/c3ccccc3[N+](=O)[O-])ccc12
InChIKey: JGUADSFMLMTENH-KEBDBYFISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.34, ALogP 2.54, HBA 7, HBD 1, PSA 124.04, QED 0.3
Compound (SMILES): C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(C)cc1
InChIKey: XVYRUUGWAWBZML-HMMYKYKNSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.45, ALogP 3.43, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1cc(Cl)ccc1O
InChIKey: KGHILLLLKWXIJN-ZMOGYAJESA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.97, ALogP 4.03, HBA 8, HBD 2, PSA 101.63, QED 0.2
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N/N=C/c1ccccc1O
InChIKey: FBWKZUXQSNCKMS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.33, ALogP 2.57, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2cc(C)on2)c(OC)c1
InChIKey: SCENMVCXCVKMQD-YUCFAPOASA-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 288.3, ALogP 3.3, HBA 6, HBD 1, PSA 77.08, QED 0.67
Compound (SMILES): O=C(CCCCCCCCC(=O)N/N=C/c1ccco1)N/N=C/c1ccco1
InChIKey: JXQWBPVIVYZQDL-YHARCJFQSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 11531 nM (pChEMBL 4.940000057220459)
Descriptors: MW 386.45, ALogP 3.59, HBA 6, HBD 2, PSA 109.2, QED 0.31
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)cc(OC)c1O
InChIKey: WKOMRUVWKXBOPZ-QGMBQPNBSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.44, ALogP 2.05, HBA 9, HBD 3, PSA 110.44, QED 0.46
Compound (SMILES): Cc1cccc(/C=N\NC(=O)c2ccc(Cl)cc2)c1O
InChIKey: NVYKERQTNGMWCH-MFOYZWKCSA-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 288.73, ALogP 3.12, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): C/C(CC(=O)NC1CCCCC1)=N\NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: JHOQUANAENHCIM-NLRVBDNBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.52, ALogP 4.23, HBA 3, HBD 2, PSA 70.56, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3ccccc3)sc2n1
InChIKey: SLDJGKWXBYIUMX-DJKKODMXSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 324.41, ALogP 3.26, HBA 5, HBD 2, PSA 80.37, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O
InChIKey: PDASVUOBQIGKGC-HOYZAGQZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.52, ALogP 1.5, HBA 9, HBD 2, PSA 167.54, QED 0.38
Compound (SMILES): Cc1occc1C(=O)N/N=C/C=C/c1ccccc1
InChIKey: YKQRPDWGZFHRFB-SDKHNTRVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 254.29, ALogP 3.02, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): S=C(N/N=C/c1ccc(Br)cc1)N1CCCCC1
InChIKey: DMLFSTOYYDTUGW-XNTDXEJSSA-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 326.26, ALogP 3.14, HBA 2, HBD 1, PSA 27.63, QED 0.51
Compound (SMILES): O=C(N/N=C\c1ccc(OC(=O)c2cccs2)cc1)c1ccc(Cl)cc1
InChIKey: XVABESYUXCHTBC-MTJSOVHGSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2157 nM (pChEMBL 5.670000076293945)
Descriptors: MW 384.84, ALogP 4.38, HBA 5, HBD 1, PSA 67.76, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccco1)C1CC1(c1ccccc1)c1ccccc1
InChIKey: QFKVHBBXWLVKKI-PXLXIMEGSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 330.39, ALogP 3.74, HBA 3, HBD 1, PSA 54.6, QED 0.57
Compound (SMILES): Cc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)o1
InChIKey: BCEYYNHCPQJNKB-XSFVSMFZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.37, ALogP 4.63, HBA 3, HBD 0, PSA 28.74, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cc(Cl)c(O)c(Cl)c1)c1cc2c(ccc3ccccc32)o1
InChIKey: GUCRFAQITUWSDD-AUEPDCJTSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4544 nM (pChEMBL 5.340000152587891)
Descriptors: MW 399.23, ALogP 5.36, HBA 4, HBD 2, PSA 74.83, QED 0.36
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCc1cccc(Cl)c1
InChIKey: YNYSTURMCZSFIZ-QGMBQPNBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.63, ALogP 4.5, HBA 4, HBD 1, PSA 51.05, QED 0.48
Compound (SMILES): Cc1cccc(-c2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)o2)c1
InChIKey: SEODKLQGXIXELB-BUVRLJJBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.44, ALogP 4.8, HBA 5, HBD 0, PSA 52.43, QED 0.48
Compound (SMILES): C(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCO2
InChIKey: MZMSTCBULXIQJK-VCHYOVAHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.31, ALogP 3.41, HBA 5, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccc2c(c1)OCCO2
InChIKey: TXKZEVWJSFXKFZ-CXUHLZMHSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 302.36, ALogP 2.59, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O
InChIKey: ZKKUAXMYCWXKSZ-YDZHTSKRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.47, ALogP 3.58, HBA 10, HBD 3, PSA 122.37, QED 0.3
Compound (SMILES): O=C(N/N=C\c1cccs1)c1sccc1-n1cccc1
InChIKey: VLIXWSAXCYRWFX-GDNBJRDFSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.4, ALogP 3.36, HBA 5, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2O)cc1[N+](=O)[O-]
InChIKey: GIRKNDSBKWKUKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.34, ALogP 1.63, HBA 7, HBD 3, PSA 142.13, QED 0.42
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/c1ccccc1
InChIKey: OJQGCXWAUSDJNL-MHWRWJLKSA-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 281.34, ALogP 2.51, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): COc1cccc(C(=O)Oc2ccc(/C=N/Nc3ccc(C(=O)O)cc3)cc2OC)c1
InChIKey: DHVQIHOMKVDYMY-ZVHZXABRSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 420.42, ALogP 4.07, HBA 7, HBD 2, PSA 106.45, QED 0.24
Compound (SMILES): COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)cc1OC
InChIKey: LMMAFKCGZFAZEO-PCLIKHOPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.47, ALogP 3.96, HBA 5, HBD 1, PSA 69.15, QED 0.43
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(N3CCOCC3)s2)ccc1Cl
InChIKey: FERRQCUKQKYPTI-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.84, ALogP 3.38, HBA 6, HBD 2, PSA 74.16, QED 0.63