lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O.O=c1/c(=C/c2ccc(O)cc2)sc2n1CCCN=2
InChIKey: KOWTXFMVYUYQFR-MKFZHGHUSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 260.32, ALogP 0.47, HBA 5, HBD 1, PSA 54.59, QED 0.81
Compound (SMILES): C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)c(C)c1
InChIKey: PAEZYXGJYVZIDT-MTDXEUNCSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.48, ALogP 5.66, HBA 5, HBD 2, PSA 70.4, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIKey: LGYVNPCOVSZACQ-DJKKODMXSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 342.35, ALogP 4.08, HBA 6, HBD 1, PSA 94.19, QED 0.52
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1
InChIKey: XFNFDTJYMBUVFN-WSDLNYQXSA-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 376.42, ALogP 2.96, HBA 5, HBD 2, PSA 88.6, QED 0.53
Compound (SMILES): CCO/C=N/c1c(C#N)c2c(c(=S)n1C)COC(C)(C)C2
InChIKey: FYOFPJRNQSSDQV-RQZCQDPDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.17, HBA 6, HBD 0, PSA 59.54, QED 0.49
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/C(Cl)=C\c1ccccc1
InChIKey: URVLMQHGANREAC-RRRJGDELSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.89, ALogP 4.73, HBA 5, HBD 1, PSA 43.07, QED 0.64
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccco1
InChIKey: OEPSQXHEMMARFD-LFIBNONCSA-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 285.3, ALogP 2.15, HBA 4, HBD 2, PSA 83.7, QED 0.63
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1Cn1cc(Cl)cn1
InChIKey: QCAGTQLEIZURSH-GZIVZEMBSA-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 463.72, ALogP 3.83, HBA 6, HBD 2, PSA 88.74, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2cccc(C)c2)nc1C
InChIKey: SLBIKVJTOIOCCT-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.39, ALogP 3.38, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N/N=C2/CCCNC2=O)cc1
InChIKey: PRWUHSYAJOUQEK-VBKFSLOCSA-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 245.28, ALogP 1.57, HBA 4, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): CC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(S(N)(=O)=O)cc1
InChIKey: WWDGSKJALXXVTJ-KNTRCKAVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.37, ALogP 1.76, HBA 7, HBD 1, PSA 149.8, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1ccncc1
InChIKey: MBHFQQJWEARHKJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.36, ALogP 2.26, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: FKGOKFOYRUAKND-SGEDCAFJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 586.72, ALogP 2.48, HBA 8, HBD 1, PSA 141.13, QED 0.35
Compound (SMILES): C(=C/c1ccccc1)\C=N\Nc1nc2ccccc2s1
InChIKey: JUFTZTOABUZIDE-YIERNNEGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.37, ALogP 4.41, HBA 4, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: WHELSFMZECZNSK-SRZZPIQSSA-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 364.36, ALogP 2.77, HBA 5, HBD 3, PSA 108.22, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N/N=C(/C)c2ccc(N3CCCCC3)cc2)cc1
InChIKey: GBBKSHAUKIKCKI-JWGURIENSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.45, ALogP 3.84, HBA 4, HBD 1, PSA 53.93, QED 0.66
Compound (SMILES): O/N=C(\c1ccc(Cl)cc1)c1cc2ccccc2o1
InChIKey: ZEOAOTRMQPJDQG-BMRADRMJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.7, ALogP 4.31, HBA 3, HBD 1, PSA 45.73, QED 0.43
Compound (SMILES): COc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: SPKHEQRHPVZIPW-RCCKNPSSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.47, ALogP 3.13, HBA 7, HBD 1, PSA 65.88, QED 0.63
Compound (SMILES): CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2c(OC)ccc(OC)c21
InChIKey: NEVQVLWCZDWLGD-ZCXUNETKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.42, ALogP 1.32, HBA 7, HBD 0, PSA 90.2, QED 0.73
Compound (SMILES): CCOc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2)cc1
InChIKey: XKRPBXSNAPSMMQ-XJYRWHQTSA-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 323.4, ALogP 3.31, HBA 4, HBD 2, PSA 62.72, QED 0.58
Compound (SMILES): COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccc(Cl)cc1
InChIKey: ONZCRCBDAUVROD-FSJBWODESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.91, ALogP 4.7, HBA 8, HBD 1, PSA 89.6, QED 0.36
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1O
InChIKey: UFZJBFOFFCCFQW-VCHYOVAHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.3, ALogP 2.64, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1
InChIKey: SQOGUMRBWXBVLO-BYWQQUPASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.87, ALogP 4.16, HBA 8, HBD 2, PSA 115.9, QED 0.21
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccco2)cc1
InChIKey: BGRVSNDRQOMCQJ-NTEUORMPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 228.25, ALogP 2.35, HBA 3, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): COc1ccc(OC)c(/N=c2\oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c1
InChIKey: GZZNVJNVRIYCOI-LCUIJRPUSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.45, ALogP 4.21, HBA 7, HBD 1, PSA 95.43, QED 0.47
Compound (SMILES): COc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1
InChIKey: AUCGBRBNYNANFN-VCHYOVAHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.34, ALogP 2.73, HBA 7, HBD 1, PSA 76.7, QED 0.46
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)cc1
InChIKey: FIKBXMFWXNIKGV-QJEIIOHGSA-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 247.32, ALogP 1.98, HBA 5, HBD 1, PSA 49.88, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c(O)c1
InChIKey: SWEUKFQMZLSQHS-YZSQISJMSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 496.59, ALogP 3.81, HBA 7, HBD 3, PSA 120.33, QED 0.29
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OCc1ccccc1
InChIKey: WLISNYPSQRCRJY-KEBDBYFISA-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 308.34, ALogP 2.75, HBA 6, HBD 0, PSA 61.53, QED 0.66
Compound (SMILES): O=C1CS/C(=N/N=C/c2ccccc2)N1Cc1ccco1
InChIKey: VHPJEJVREPFYTP-HXWFAXSVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.36, ALogP 2.75, HBA 5, HBD 0, PSA 58.17, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc(N/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIKey: ZHBQVXIRXRYBGR-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.25, ALogP 2.65, HBA 7, HBD 2, PSA 130.9, QED 0.5
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: FNMRKFRLRRWECO-PTGBLXJZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 365.48, ALogP 3.26, HBA 4, HBD 1, PSA 53.93, QED 0.61
Compound (SMILES): COc1ccc(N/N=C/c2c(C(=O)O)ccc3ccccc23)cc1
InChIKey: LPJRVDPDVMVRRE-UDWIEESQSA-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 320.35, ALogP 3.99, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): COc1nn(C(C)C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIKey: WKVAMCXOUMATMX-UBKPWBPPSA-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 386.2, ALogP 2.82, HBA 7, HBD 1, PSA 111.65, QED 0.47
Compound (SMILES): NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1cccs1
InChIKey: VUSURLYJKKYVKJ-OBGWFSINSA-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 313.34, ALogP 1.84, HBA 5, HBD 2, PSA 97.69, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)s3)n2-c2ccc(C)cc2)cc1
InChIKey: RYQNNPQVCDNFEE-AFUMVMLFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.62, ALogP 5.16, HBA 7, HBD 1, PSA 72.17, QED 0.23
Compound (SMILES): CCC(C)(/N=C/c1ccccc1)c1nnnn1-c1c(C)cccc1C
InChIKey: KQLPPPSGJPIUOT-KGENOOAVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.44, ALogP 4.02, HBA 5, HBD 0, PSA 55.96, QED 0.66
Compound (SMILES): COc1cccc(C(=O)N/N=C(/c2ccccc2)c2ccccn2)c1
InChIKey: MDECPEJRIVFAAD-QOCHGBHMSA-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 331.38, ALogP 3.27, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): Cc1c(/C=N\NC(=O)C2COc3ccccc3O2)c2ccccc2n1C
InChIKey: TUSBBMMXOROXIT-NHDPSOOVSA-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 349.39, ALogP 2.78, HBA 5, HBD 1, PSA 64.85, QED 0.58
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(O)cc1O
InChIKey: TYLPVOPNIMUMGR-VXLYETTFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.33, ALogP 2.11, HBA 5, HBD 4, PSA 111.02, QED 0.47
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIKey: LODJCCBZOUUGER-RELWKKBWSA-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 373.37, ALogP 1.92, HBA 7, HBD 0, PSA 105.66, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\S(=O)(=O)c3ccccc3)N1CC2
InChIKey: JQENRLABAMLBTE-DARPEHSRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 423.49, ALogP 3.38, HBA 5, HBD 0, PSA 91.99, QED 0.75
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1cnccn1
InChIKey: GESIRFNGGLAAHQ-CIAFOILYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.39, ALogP 1.68, HBA 6, HBD 2, PSA 99.58, QED 0.62
Compound (SMILES): COc1cc(Cl)cc(/C=N/NC(N)=O)c1O
InChIKey: NDRRLKYPMUVRBR-UUILKARUSA-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 243.65, ALogP 1.06, HBA 4, HBD 3, PSA 96.94, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIKey: ZDVQDABQPFMIAR-YDZHTSKRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.43, ALogP 2.5, HBA 7, HBD 2, PSA 107.48, QED 0.51
Compound (SMILES): C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(N)=S
InChIKey: BOHBMSDOSSIYSK-OMCISZLKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.22, ALogP 2.53, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): C/C(=N\Nc1nc(N)cc(Cl)n1)c1ccc(F)cc1
InChIKey: FCBUSFHNSPOGGE-CNHKJKLMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.71, ALogP 2.69, HBA 5, HBD 2, PSA 76.19, QED 0.51
Compound (SMILES): CN(/N=C/c1ccncc1)c1cnc2ccccc2n1
InChIKey: KTVRFWJRVYBZAN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.3, ALogP 2.5, HBA 5, HBD 0, PSA 54.27, QED 0.54
Compound (SMILES): FC(F)(F)c1nc2ccccc2nc1N/N=C\c1ccccc1
InChIKey: FVGXEYBPNYNLRK-JMIUGGIZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.29, ALogP 4.09, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIKey: WMVBZPNDLUXGDJ-KEBDBYFISA-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 395.38, ALogP 2.32, HBA 8, HBD 3, PSA 142.88, QED 0.33
Compound (SMILES): COC(=O)N/N=C/c1cc(N=Nc2ccccc2Cl)ccc1O
InChIKey: RZNFYNKPFDRLLU-WHNVYWEUSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.75, ALogP 4.15, HBA 6, HBD 2, PSA 95.64, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2sc(=O)n(Cc3cccc(C(=O)O)c3)c2Cl)cc1
InChIKey: MTETVISGWMJLPC-LSHDLFTRSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 17840 nM (pChEMBL 4.75)
Descriptors: MW 429.89, ALogP 3.38, HBA 6, HBD 2, PSA 100.76, QED 0.46
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/c1cc2ccccc2nc1Cl
InChIKey: YLEBXOYGGJLSIC-VCHYOVAHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.79, ALogP 1.67, HBA 5, HBD 1, PSA 66.82, QED 0.53
Compound (SMILES): CCc1[nH]nc2c1/C(=N\O)CC(C)(C)C2
InChIKey: KAFSCBQLGNQSIH-ZROIWOOFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.28, ALogP 2.12, HBA 3, HBD 2, PSA 61.27, QED 0.55
Compound (SMILES): CCOC(=O)c1c(/N=C/c2ccccc2O)sc2c1CCC2
InChIKey: KKXLQCXBVYONKC-VCHYOVAHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.39, ALogP 3.87, HBA 5, HBD 1, PSA 58.89, QED 0.69
Compound (SMILES): O=C(CSCc1ccccc1Cl)N/N=C/c1ccco1
InChIKey: BAWTYYUTWLWQNI-LZYBPNLTSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.79, ALogP 3.32, HBA 4, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N1C(=O)CS/C1=N\NC(=O)c1cccnc1
InChIKey: ANAWWQKWQAGLLT-MNDPQUGUSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 48686 nM (pChEMBL 4.309999942779541)
Descriptors: MW 371.38, ALogP 2.08, HBA 7, HBD 1, PSA 117.8, QED 0.65
Compound (SMILES): CSc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: NRNWHIYQAKZDIM-HMMYKYKNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.48, ALogP 3.56, HBA 4, HBD 0, PSA 18.84, QED 0.62
Compound (SMILES): O=C(N/N=C/c1ccccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: YWZOQMLBHONNMH-YBFXNURJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 9190.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 313.4, ALogP 2.99, HBA 3, HBD 3, PSA 73.72, QED 0.59
Compound (SMILES): CC(=O)O/N=C1\C(=O)N(Cc2ccc(C)cc2)c2ccccc21
InChIKey: SWKZFINUZGPOKH-ZPHPHTNESA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 15510.94 nM (pChEMBL 4.809999942779541)
Descriptors: MW 308.34, ALogP 2.81, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): CC(C)OCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: IILJCBGLOCWRNW-LHLOQNFPSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.52, ALogP 3.14, HBA 8, HBD 0, PSA 101.75, QED 0.33
Compound (SMILES): CSc1ccc(/C=N/n2nnnc2N)cc1
InChIKey: ZKGHEMQZBYHNKJ-IZZDOVSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 234.29, ALogP 0.86, HBA 7, HBD 1, PSA 81.98, QED 0.63
Compound (SMILES): O=C(N/N=C\c1cc(Cl)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RVUJQYRYUXXFNM-BKUYFWCQSA-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 421.91, ALogP 2.98, HBA 5, HBD 2, PSA 99.07, QED 0.57
Compound (SMILES): CCC(=O)Oc1ccc(C/C(=N\O)c2ccc(O)cc2O)o1
InChIKey: WUOVOMDOKHRJIO-FOWTUZBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.29, ALogP 2.43, HBA 7, HBD 3, PSA 112.49, QED 0.34
Compound (SMILES): CN(C)/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: PLYHJUIJFMUULU-UXBLZVDNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.2, ALogP 1.4, HBA 6, HBD 0, PSA 101.88, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: PRSFFOOTDHKLRR-SRZZPIQSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.23, ALogP 2.7, HBA 6, HBD 2, PSA 108.3, QED 0.44
Compound (SMILES): Cc1ccc(SCCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: AYCVWNVESASMCJ-LDADJPATSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.41, ALogP 3.33, HBA 4, HBD 2, PSA 61.69, QED 0.49
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc(Cl)c2N)cc1OC
InChIKey: LQYLQIVZSCODTL-NGYBGAFCSA-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 307.74, ALogP 2.18, HBA 7, HBD 2, PSA 94.65, QED 0.5
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/Cc3ccccc3)c(NCCO)nc12
InChIKey: YTZVJLOUVPFWTQ-DEDYPNTBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.4, ALogP 2.03, HBA 6, HBD 2, PSA 78.99, QED 0.68
Compound (SMILES): Cc1ccc(N=Nc2ccc(O)c(/C=N\NC(=O)c3ccc(N)cc3)c2)cc1C
InChIKey: XVOBGLSAVMMBSJ-GCIOFKFVSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.44, ALogP 4.77, HBA 6, HBD 3, PSA 112.43, QED 0.25
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccccc1O
InChIKey: AXQNMXSAYHDNGA-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/n3c(C)nnc3C)ccc21
InChIKey: PCHDAEOWFCRXJW-UDWIEESQSA-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 317.4, ALogP 3.9, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(F)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2
InChIKey: ICBCYSMCNHYRSZ-IMWYKSJCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.5, ALogP 2.1, HBA 7, HBD 0, PSA 76.5, QED 0.6
Compound (SMILES): N#Cc1c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIKey: SAVLJDMPWBUCEV-NVMNQCDNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.37, ALogP 3.86, HBA 6, HBD 1, PSA 99.52, QED 0.53
Compound (SMILES): C#CCn1/c(=N/C(=O)c2cccs2)sc2cccc(OCC)c21
InChIKey: IZHRWUGDZYWBNQ-ZCXUNETKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.45, ALogP 3.54, HBA 5, HBD 0, PSA 43.59, QED 0.68
Compound (SMILES): CC(/C=C\C=C\c1ccccc1)=N\NC(=O)c1cncc(Br)c1
InChIKey: DMNPECXZYMAVAE-JNDATTNDSA-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 370.25, ALogP 4.22, HBA 3, HBD 1, PSA 54.35, QED 0.49
Compound (SMILES): O=C(O)c1cc(N/N=C/c2cccnc2)ccc1Cl
InChIKey: SUOIONURGSGMPL-LZYBPNLTSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 5721 nM (pChEMBL 5.239999771118164)
Descriptors: MW 275.7, ALogP 2.88, HBA 4, HBD 2, PSA 74.58, QED 0.66
Compound (SMILES): COc1ccccc1/C=C/C=N/Nc1cccc(C(=O)O)c1
InChIKey: MIPSDEMGODMHGP-OKSYWBHRSA-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 296.33, ALogP 3.5, HBA 4, HBD 2, PSA 70.92, QED 0.63
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C\c2cn(C)nc2C)c2ccccc2n1
InChIKey: ZCOOWZCPYHOYCW-CFRMEGHHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 3.72, HBA 6, HBD 1, PSA 81.4, QED 0.41
Compound (SMILES): CCOc1ccccc1/N=C/C1=C(O)OC2(CCCCC2)OC1=O
InChIKey: HBKMVOADQUGDLL-XDHOZWIPSA-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 331.37, ALogP 3.79, HBA 6, HBD 1, PSA 77.35, QED 0.67
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: XFXUAJNCTBMMSW-RDRPBHBLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.53, ALogP 4.18, HBA 5, HBD 3, PSA 103.92, QED 0.28
Compound (SMILES): C(=N/Nc1ccc2nncn2n1)\c1ccccn1
InChIKey: QQWBRKVLLPFWAN-NTUHNPAUSA-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 239.24, ALogP 0.97, HBA 7, HBD 1, PSA 80.36, QED 0.54
Compound (SMILES): Cc1cc(O)c(C)c(O)c1/C=N/NC(=O)c1cccnc1
InChIKey: NHIOHMWVZSOJJB-CAOOACKPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.3, ALogP 1.87, HBA 5, HBD 3, PSA 94.81, QED 0.59
Compound (SMILES): CC(C)NC(=O)CC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: NAGQNCSLJYIDSC-OVCLIPMQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.19, ALogP 1.81, HBA 3, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): Oc1c(/C=N/c2ccc(Oc3ccccc3)cc2)cnn1-c1cccc(Cl)n1
InChIKey: BCHXPHPQGIXMAG-YDZHTSKRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.83, ALogP 5.17, HBA 6, HBD 1, PSA 72.53, QED 0.38
Compound (SMILES): COc1ccc2ccccc2c1/C=N/O
InChIKey: VHXRWOTZOBRMJG-MDWZMJQESA-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 = 3863 nM (pChEMBL 5.409999847412109)
Descriptors: MW 201.22, ALogP 2.66, HBA 3, HBD 1, PSA 41.82, QED 0.46
Compound (SMILES): CCCCC/C=N/NC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1C
InChIKey: RLZOQVMGOREWFX-RQZCQDPDSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.36, ALogP 3.68, HBA 4, HBD 2, PSA 100.39, QED 0.35
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1O
InChIKey: IZCIIXYLFYRZPN-WGOQTCKBSA-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 424.46, ALogP 4.29, HBA 6, HBD 2, PSA 96.7, QED 0.36
Compound (SMILES): O=C(O/N=C(/c1ccccc1)c1ccncc1)c1ccccc1[N+](=O)[O-]
InChIKey: JQEMGCIEJLNKSV-UZYVYHOESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.33, ALogP 3.6, HBA 6, HBD 0, PSA 94.69, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc(F)c1
InChIKey: UWEQTFKJRWRUHV-QGMBQPNBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.14, ALogP 3.9, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1cc(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OC
InChIKey: GPTCPPIIVOSFQC-VCHYOVAHSA-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 388.34, ALogP 2.21, HBA 8, HBD 1, PSA 146.2, QED 0.41
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2c(C)nn(-c3ccccc3Cl)c2Cl)n1
InChIKey: BRYGUYDFOAUGPN-UFWORHAWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.24, ALogP 3.74, HBA 7, HBD 2, PSA 88.22, QED 0.53
Compound (SMILES): COc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)cc(OC)c1OC
InChIKey: PIDSXBMFKCAGCO-KEBDBYFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.39, ALogP 2.75, HBA 9, HBD 1, PSA 95.16, QED 0.41
Compound (SMILES): Cc1nnc(S)n1/N=C/c1cccc(OCc2ccccc2)c1
InChIKey: OLCHJTVSRLSJCK-WOJGMQOQSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.41, ALogP 3.34, HBA 6, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): CC(C)CC(=O)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21
InChIKey: YUMBXMNVAVLQON-ZZEZOPTASA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.36, ALogP 3.66, HBA 4, HBD 0, PSA 58.97, QED 0.64
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2c(C)cc([N+](=O)[O-])cc2C)ccc1OC(=O)c1ccccc1Br
InChIKey: QHEBLVYUTCSDTF-UVHMKAGCSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 556.37, ALogP 4.73, HBA 8, HBD 1, PSA 129.36, QED 0.13
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O
InChIKey: IAQXBAMUJLBRJX-CAOOACKPSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.36, ALogP 1.83, HBA 8, HBD 2, PSA 131.88, QED 0.46