lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: DSNAVLQCDUEVFB-XDHOZWIPSA-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 281.36, ALogP 3.14, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2cccs2)cn1
InChIKey: JESWPJPHOQWPJL-ZSOIEALJSA-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 245.31, ALogP 2.22, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(CCCC(=O)NC4CCC(C)CC4)c(=S)[nH]c3c2c1
InChIKey: OGMDUKPHWLUUOH-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 22720 nM (pChEMBL 4.639999866485596)
Descriptors: MW 428.56, ALogP 4.02, HBA 5, HBD 3, PSA 91.91, QED 0.52
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3)nc2O)cc1OC
InChIKey: NHXRORRZKIRUAQ-RGVLZGJSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.39, ALogP 2.34, HBA 9, HBD 3, PSA 121.98, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: IVPKOJAFEVZOSE-WGOQTCKBSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.43, ALogP 4.16, HBA 3, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/c1nc2c(s1)CCCC2
InChIKey: KAMPJJBCFMYXJZ-REZTVBANSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 416.14, ALogP 5, HBA 4, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): Oc1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1
InChIKey: UTIOCIIPXALBEQ-LICLKQGHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.2, ALogP 3.33, HBA 5, HBD 1, PSA 58.2, QED 0.86
Compound (SMILES): Cc1ccc(-c2[nH]ncc2/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)cc1
InChIKey: LMGIMVOLRHEKCU-MUFRIFMGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.51, ALogP 4.86, HBA 6, HBD 1, PSA 85.16, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2/CCCCC2C2CCCCC2)cc1[N+](=O)[O-]
InChIKey: OORHLORIUYXOBG-ZZEZOPTASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.51, ALogP 4.31, HBA 5, HBD 1, PSA 101.67, QED 0.59
Compound (SMILES): C(=N/c1cccc2c(/N=C/c3ccco3)cccc12)\c1ccco1
InChIKey: PRXNXMIGZLMOBX-JFMUQQRKSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.34, ALogP 5.53, HBA 4, HBD 0, PSA 51, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIKey: SSIYXPQTINJTLT-JYRVWZFOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.3, ALogP 1.81, HBA 6, HBD 1, PSA 114.81, QED 0.51
Compound (SMILES): O=C/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: ZOUWBNSRSMCLFY-NBVRZTHBSA-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 286.72, ALogP 3.19, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): C=CCSc1nncn1/N=C/c1ccc(OC)cc1
InChIKey: VMCBRVRDYZAYNS-OQLLNIDSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 274.35, ALogP 2.45, HBA 6, HBD 0, PSA 52.3, QED 0.46
Compound (SMILES): Nc1ccc(C(=O)N/N=C\c2cc(N=Nc3cccc4ccccc34)ccc2O)cc1
InChIKey: DQKGBPUXEVJYAB-NRIVQEBSSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 10683 nM (pChEMBL 4.96999979019165)
Descriptors: MW 409.45, ALogP 5.31, HBA 6, HBD 3, PSA 112.43, QED 0.18
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c2O)cc1C
InChIKey: VNUUOFTVFCRCLO-ZMOGYAJESA-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 467.58, ALogP 4.51, HBA 8, HBD 2, PSA 109.47, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccc(-c3cccc(C(=O)O)c3)o1)CO2
InChIKey: LJMJOKVRKXQGFA-ZMFRSBBQSA-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 448.48, ALogP 4.23, HBA 6, HBD 2, PSA 110.36, QED 0.45
Compound (SMILES): Nc1nnnn1CC(=O)N/N=C/c1ccccn1
InChIKey: NSQHMQHHEJFXJJ-LFYBBSHMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.23, ALogP -1.2, HBA 8, HBD 2, PSA 123.97, QED 0.52
Compound (SMILES): C(=N/N1CCN(c2ccccn2)CC1)\C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1
InChIKey: TZECJAGSVQFBTH-JTOFFIFKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.57, ALogP 3.65, HBA 6, HBD 0, PSA 44.2, QED 0.68
Compound (SMILES): NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: WYJCBSDNIANXRY-VXLYETTFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.4, ALogP 2.1, HBA 5, HBD 2, PSA 81.12, QED 0.44
Compound (SMILES): COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccc(C)cc1
InChIKey: DICVPIAHQAHWLN-OEAKJJBVSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 420.49, ALogP 4.35, HBA 8, HBD 1, PSA 89.6, QED 0.38
Compound (SMILES): Oc1[nH]nc(-c2ccccc2)c1/C=N/c1ccccc1Cl
InChIKey: VAOQEZNPDSDGCI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.75, ALogP 4.19, HBA 3, HBD 2, PSA 61.27, QED 0.71
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(-n2ccnc2)cc1
InChIKey: ZOILVMKKLKIFCL-OQLLNIDSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.34, ALogP 1.43, HBA 4, HBD 2, PSA 68.23, QED 0.5
Compound (SMILES): C/C(=N\OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1
InChIKey: PBBYMTFPIRGIHF-HCBMXOAHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.16, ALogP 4.52, HBA 3, HBD 1, PSA 50.69, QED 0.25
Compound (SMILES): COc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)c2cc(C)[nH]n2)c1
InChIKey: IIGUEBRRJNVEPH-AUEPDCJTSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 536.18, ALogP 4.23, HBA 6, HBD 2, PSA 105.67, QED 0.21
Compound (SMILES): NC(=S)N/N=C/c1ccc(OC(=O)c2cccnc2)cc1
InChIKey: AGANAEGZNBAEDP-CAOOACKPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.34, ALogP 1.47, HBA 5, HBD 2, PSA 89.6, QED 0.29
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2cccc(O)c2)[nH]n1
InChIKey: WKGQDBABIBUEHE-VGOFMYFVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.35, ALogP 1.85, HBA 7, HBD 3, PSA 91.98, QED 0.51
Compound (SMILES): C/C(=N\OCC(=O)Nc1c(C)cc(C)cc1C)c1ccc2c(c1)OCCO2
InChIKey: XZUCMCNLYSLBSE-XQNSMLJCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.43, ALogP 3.76, HBA 5, HBD 1, PSA 69.15, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: WXKKXAMHSBCZEU-KGENOOAVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.48, ALogP 3.98, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/N1CCN(c2ccccc2)CC1
InChIKey: JASQRDIPLVCSQS-TXWVUNSISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.29, ALogP 4.23, HBA 3, HBD 0, PSA 18.84, QED 0.75
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: MVEIJBMIAFNBJV-WSDLNYQXSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 382.42, ALogP 1.4, HBA 6, HBD 2, PSA 92.26, QED 0.58
Compound (SMILES): CN(C)/C=N/c1sc2c(c1C#N)CCCC2
InChIKey: ARSRUQWMZUTUAG-RIYZIHGNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.34, ALogP 2.72, HBA 3, HBD 0, PSA 39.39, QED 0.58
Compound (SMILES): Cc1ccnc(N/N=C/c2ccco2)n1
InChIKey: CLVVRORPZDHZOZ-KPKJPENVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 202.22, ALogP 1.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): C/C(=N\Nc1ncc(Br)cn1)c1cccc([N+](=O)[O-])c1
InChIKey: PMXWENWUNMFZEF-LZYBPNLTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.15, ALogP 2.98, HBA 6, HBD 1, PSA 93.31, QED 0.53
Compound (SMILES): CCOC(=O)Cc1csc(N/N=C\c2ccc(N(C)C)cc2)n1
InChIKey: UWCOBXUPUQZMFB-YVLHZVERSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.43, ALogP 2.76, HBA 7, HBD 1, PSA 66.82, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(SC/C(O)=C(/C#N)C(C)=N)o2)cc1
InChIKey: AFXRFIZEYZZCLL-CHGHBZRESA-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 330.37, ALogP 3.21, HBA 8, HBD 2, PSA 116.02, QED 0.36
Compound (SMILES): O=C(O)CC1SC(N/N=C/C2CC=CCC2)=NC1=O
InChIKey: LCXSJKUTAYWTNE-NTUHNPAUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.34, ALogP 1.39, HBA 5, HBD 2, PSA 91.12, QED 0.46
Compound (SMILES): O=C(Cc1nc2ccccc2[nH]1)N/N=C/c1ccccc1
InChIKey: ASYNSJCCMOFIGS-GZTJUZNOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.31, ALogP 2.26, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): O=C1OCC/C1=C\c1ccc(O)cc1
InChIKey: SWGJGMGISZIHJH-VQHVLOKHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 190.2, ALogP 1.72, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COc1ccc(/N=C(\C)c2sc3ccccc3c2O)cc1
InChIKey: JQNSVUIKOBFNPM-WOJGMQOQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.38, ALogP 4.76, HBA 4, HBD 1, PSA 41.82, QED 0.71
Compound (SMILES): C/C(=N\NC(=O)CCCCCNC(=O)c1ccccc1)c1ccccc1O
InChIKey: UULBVFIJAPXLBJ-XQNSMLJCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.45, ALogP 3.22, HBA 4, HBD 3, PSA 90.79, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCCC2)o1)c1ccccc1
InChIKey: KELMTJCBRCNABZ-QGOAFFKASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.36, ALogP 3.03, HBA 4, HBD 1, PSA 57.84, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)N/N=C/c2ccc(OCC(=O)N3CCCCC3)cc2)c1
InChIKey: WRVGYXMXJQRLMY-HZHRSRAPSA-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 379.46, ALogP 3.15, HBA 4, HBD 1, PSA 71, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)c1
InChIKey: NOYXHRKOAVYAEX-WOJGMQOQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.36, ALogP 2.19, HBA 5, HBD 2, PSA 84.3, QED 0.56
Compound (SMILES): CCOc1ccc(/C(CCC(=O)O)=N/NC(=S)NCCc2ccccc2)cc1
InChIKey: NUSITGHYTMUYAW-FCDQGJHFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.52, ALogP 3.36, HBA 4, HBD 3, PSA 82.95, QED 0.32
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1ccc(Br)cc1
InChIKey: MAQGIXGUXKNQNI-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 358.26, ALogP 4.48, HBA 4, HBD 1, PSA 30.18, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C2CC2C(=O)N/N=C\c2cc3ccccc3nc2Cl)cc1
InChIKey: UDVLBZCKGUFNLJ-WGARJPEWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.93, ALogP 5.44, HBA 3, HBD 1, PSA 54.35, QED 0.36
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cccc(C)c1
InChIKey: XXYZEPSZDPQQPQ-DEDYPNTBSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 310.36, ALogP 2.52, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): CS(=O)(=O)N(CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIKey: CZNRCFIUBKYMFW-VCHYOVAHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.84, ALogP 2.16, HBA 6, HBD 1, PSA 121.98, QED 0.43
Compound (SMILES): CNC(=S)N/N=C/c1cn(Cc2ccc(C)cc2)c2ccccc12
InChIKey: ATMMWZRIJACQRN-SRZZPIQSSA-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 336.46, ALogP 3.43, HBA 3, HBD 2, PSA 41.35, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)[nH]n1
InChIKey: XQFIRBQVDPBWJT-VZUCSPMQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.28, ALogP 1.45, HBA 6, HBD 2, PSA 113.28, QED 0.5
Compound (SMILES): CN(C)/C=N/c1ncc(C(=O)c2ccc(Cl)cc2)s1
InChIKey: OMKHAXPFMLMOMI-LZYBPNLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.78, ALogP 3.25, HBA 4, HBD 0, PSA 45.56, QED 0.49
Compound (SMILES): CCN(CC)c1ccc2cc(C(N)=O)/c(=N\NC(=O)c3ccncc3)oc2c1
InChIKey: PXJWYMYEBFOTLA-HIXSDJFHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.42, ALogP 2.02, HBA 6, HBD 2, PSA 113.82, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UREDKEJBYRIWLL-OEAKJJBVSA-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 449.96, ALogP 3.43, HBA 5, HBD 1, PSA 88.07, QED 0.52
Compound (SMILES): CCc1ccc2c(Cl)c(C(=O)N/N=C/c3c[nH]c4ccccc34)sc2c1
InChIKey: ZFKLCCYTODIPAF-FOKLQQMPSA-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 381.89, ALogP 5.36, HBA 3, HBD 2, PSA 57.25, QED 0.36
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccccc2OCc2ccccc2)n1
InChIKey: NWFHWIJRCYRLGB-FYJGNVAPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.41, ALogP 4.12, HBA 5, HBD 1, PSA 59.4, QED 0.54
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)OCCO2
InChIKey: UTLHGWVXKFNAMM-QGMBQPNBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.16, ALogP 4.22, HBA 4, HBD 1, PSA 51.05, QED 0.84
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
InChIKey: OZQYFCHZZLZBKG-LZYBPNLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.77, ALogP 4.5, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): C/C(=N/NC(N)=S)c1ccccc1[N+](=O)[O-]
InChIKey: ZXTPCFPNMVQYEQ-WDZFZDKYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.27, ALogP 1.15, HBA 4, HBD 2, PSA 93.55, QED 0.36
Compound (SMILES): COc1cc(/C=N/n2cc(-c3ccccc3)nc2S)cc(OC)c1O
InChIKey: WFNFYMSRFRXZNX-VXLYETTFSA-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 355.42, ALogP 3.44, HBA 7, HBD 2, PSA 68.87, QED 0.54
Compound (SMILES): CCOc1ccccc1/C=N/Nc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: FUQMJTSHRCAXGW-QDOVLLSLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.44, ALogP -0.14, HBA 12, HBD 5, PSA 173.16, QED 0.25
Compound (SMILES): COc1ccc(/C=N\Nc2ccccc2[N+](=O)[O-])c(C(=O)O)c1OC
InChIKey: IUJGIOGBSXCEKO-MFOYZWKCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.31, ALogP 2.76, HBA 7, HBD 2, PSA 123.29, QED 0.45
Compound (SMILES): COc1ccccc1/N=C1/CCC(O)=C1C
InChIKey: GFQMRLDCIGVXKH-UVTDQMKNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 217.27, ALogP 3.39, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1ccc(CSc2nnc(SCC(=O)N/N=C/C=C/c3ccco3)s2)cc1
InChIKey: ZXQBTTUEWHMECD-SETFCPTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.58, ALogP 4.64, HBA 8, HBD 1, PSA 80.38, QED 0.3
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/c1cccs1
InChIKey: JYRFGKPZJHNYFQ-RIYZIHGNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.37, ALogP 2.57, HBA 7, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(F)cc1
InChIKey: VIXRIQGAPAYDRJ-ZVHZXABRSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.49, ALogP 4.73, HBA 4, HBD 2, PSA 54.88, QED 0.34
Compound (SMILES): O=C(O)c1ccc(/C=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIKey: IJYGSVSITBKZTL-UNOMPAQXSA-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 434.43, ALogP 1.76, HBA 8, HBD 2, PSA 151.44, QED 0.38
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)ccc1O
InChIKey: LOTYZVFFHXRXLV-VIZOYTHASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.37, ALogP 1.86, HBA 8, HBD 3, PSA 101.21, QED 0.5
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1
InChIKey: CYNDOHUWRYPYCT-GIJQJNRQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.29, ALogP 2.47, HBA 6, HBD 1, PSA 114.81, QED 0.45
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\O[C@H](C)c4cn([C@H](CO)Cc5ccccc5)nn4)[C@@H]3CC[C@H]2C1=O
InChIKey: IOUMTBPGWPECDK-MCYYIBOESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 525.61, ALogP 1.26, HBA 10, HBD 3, PSA 150.37, QED 0.34
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccccn1
InChIKey: LITRKAVTZSYDIJ-FYJGNVAPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 2.28, HBA 5, HBD 2, PSA 86.69, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: UBTQVKAPWCJWAX-VCHYOVAHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.41, ALogP 3.32, HBA 3, HBD 3, PSA 73.72, QED 0.46
Compound (SMILES): CCCCO/C(O)=C1\C(C)=NC2(O)c3ccccc3C(=O)C12O
InChIKey: YPOGAAJRZTYDQB-FYWRMAATSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.34, ALogP 1.82, HBA 6, HBD 3, PSA 99.35, QED 0.58
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1
InChIKey: GAPUSCMJOWRXQN-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.31, ALogP 1.78, HBA 5, HBD 2, PSA 75.7, QED 0.7
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIKey: ZOFYKCBZESCZOF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.82, ALogP 3.75, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DSOZPAMPOBELIN-DJKKODMXSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.38, ALogP 1.84, HBA 10, HBD 0, PSA 138.81, QED 0.25
Compound (SMILES): CC(Oc1ccccc1)C(=O)/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccccc1
InChIKey: GMXGKUIUZPUYLI-DQRAZIAOSA-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 430.55, ALogP 2.75, HBA 5, HBD 0, PSA 76.04, QED 0.73
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1
InChIKey: FCHRLPPUNQKKMO-FBCYGCLPSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.25, ALogP 3.24, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): S=C(N/N=C/c1ccc2c(c1)OCO2)NC1CC2CCC1C2
InChIKey: CIPLAOCVPWWWNA-CAOOACKPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.41, ALogP 2.4, HBA 4, HBD 2, PSA 54.88, QED 0.51
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: GHKOJLATUFHKTC-UDWIEESQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.81, ALogP 3.87, HBA 5, HBD 1, PSA 93.83, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(C(O)C/N=C/c2ccc(O)cc2O)cc1
InChIKey: NWBKEOCAJUHGQW-LZYBPNLTSA-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 302.29, ALogP 2.16, HBA 6, HBD 3, PSA 116.19, QED 0.44
Compound (SMILES): O=C(N/N=C\CCc1ccccc1)c1ccco1
InChIKey: VKUSOOIBYVQLDB-GDNBJRDFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 242.28, ALogP 2.63, HBA 3, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): CC(C)(C)c1nnc2sc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)nn2c1=O
InChIKey: LHHYGDVTVSCQKY-RAXLEYEMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.53, ALogP 3.3, HBA 10, HBD 2, PSA 132.85, QED 0.28
Compound (SMILES): CN(Cc1c(C(=O)N/N=C/c2c(F)cccc2Cl)nnn1-c1nonc1N)c1ccccc1
InChIKey: UHULVZDQLIXKRZ-YSURURNPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.87, ALogP 2.43, HBA 10, HBD 2, PSA 140.35, QED 0.31
Compound (SMILES): C/C(=N/N1CCN(Cc2cccc3ccccc23)CC1)c1ccco1
InChIKey: KQTCGRICYMNKIZ-XLNRJJMWSA-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 333.44, ALogP 3.97, HBA 4, HBD 0, PSA 31.98, QED 0.68
Compound (SMILES): COc1ccc2c(/C=N/NS(=O)(=O)c3ccc(C)cc3)c[nH]c2c1
InChIKey: PEIHAQGPCWKGRI-YBFXNURJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.41, ALogP 2.8, HBA 4, HBD 2, PSA 83.55, QED 0.55
Compound (SMILES): O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: PRJQSCYMVFMXNE-AFUMVMLFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.44, ALogP 2.7, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC
InChIKey: VEPKYAIMGAECAR-DYTRJAOYSA-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 371.43, ALogP 4.08, HBA 6, HBD 1, PSA 77.35, QED 0.79
Compound (SMILES): COc1cc(/C=N/NC(=O)c2sc(N)c(C#N)c2C)cc(Br)c1O
InChIKey: SCHHTXQCJARMFD-KPSZGOFPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.27, ALogP 2.75, HBA 7, HBD 3, PSA 120.73, QED 0.53
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(Br)c1
InChIKey: JUNGOGMOHNVJIZ-XDHOZWIPSA-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 381.27, ALogP 3.39, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): C/C(=N\NC(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: HYCCIABDRXTNIB-XSFVSMFZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.35, ALogP 4.1, HBA 3, HBD 1, PSA 54.6, QED 0.58
Compound (SMILES): CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)C(=O)N1CCCCC1
InChIKey: TVCIFVNNTYIDRR-LPYMAVHISA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.44, ALogP 1.48, HBA 5, HBD 3, PSA 119.97, QED 0.4
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1cccc2ccccc12
InChIKey: CAUHODLBUAUUDW-UDWIEESQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.4, ALogP 3.66, HBA 6, HBD 1, PSA 55.96, QED 0.46
Compound (SMILES): O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)c1cccnc1
InChIKey: USPPFAQURPDJOS-JKTWMYEVSA-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 295.3, ALogP 2.24, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): Cc1ccsc1/C=N/Nc1[nH]cnc2ncnc1-2
InChIKey: SZNUIMCWDDSBDB-AYSLTRBKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.31, ALogP 2.12, HBA 6, HBD 2, PSA 78.85, QED 0.56
Compound (SMILES): CN1C(=O)CC(N2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)C1=O
InChIKey: NSBYDGDHTSNMJW-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 390.48, ALogP -0.21, HBA 7, HBD 1, PSA 90.03, QED 0.3