lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)CCn2cc(C)cn2)c1
InChIKey: XZZJUOFEWOMQJO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.42, ALogP 2.32, HBA 4, HBD 3, PSA 71.31, QED 0.34
Compound (SMILES): O=C(/C=C/Sc1ccccc1)c1ccccc1
InChIKey: YHNYIPDEVMPDFI-VAWYXSNFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.33, ALogP 4.18, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)CCC3)c1
InChIKey: UQHJJBABYRQGJZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.95, ALogP 4.91, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)C23CCC(=O)N2c2ccccc2S3)cc1
InChIKey: RGGSGZGFAUHMRW-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 439.54, ALogP 3.64, HBA 6, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): Cc1cccc(C)c1-n1cccc1/C=C1\SC(=S)N(c2cccc(C(=O)O)c2)C1=O
InChIKey: GYERWAQYRZSXRC-UYRXBGFRSA-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 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 434.54, ALogP 5.2, HBA 5, HBD 1, PSA 62.54, QED 0.45
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: NXXBHIKYFWORGO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.86, ALogP 3.24, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1
InChIKey: CBDGQHZIRPOZGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.99, ALogP 5.97, HBA 7, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): c1cnc(SCCOc2ccc3c(c2)CCC3)nc1
InChIKey: WNSGATTXBVQSAK-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.37, ALogP 3.14, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): CCCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]
InChIKey: ZYVXYXANIFTTCA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.46, ALogP 3.91, HBA 10, HBD 2, PSA 149.07, QED 0.17
Compound (SMILES): O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccn1
InChIKey: NIAPBRURFJXDKN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.32, ALogP 1.92, HBA 6, HBD 0, PSA 84.2, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c1ncn(CC3CCCO3)c(=O)c1n2C
InChIKey: QRSBLMGDOSDADE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.36, ALogP 2.08, HBA 6, HBD 0, PSA 58.28, QED 0.74
Compound (SMILES): CN1/C(=C\C=C2/SC(=S)NC2=O)C(C)(C)c2ccccc21
InChIKey: GRXBURXHFVDQEI-JMVBYTIWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.45, ALogP 3.33, HBA 4, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1[N+](=O)[O-]
InChIKey: NTNVOHKRIKSRQA-UHFFFAOYSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.42, ALogP 5.02, HBA 6, HBD 1, PSA 111.68, QED 0.26
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1OCC#N
InChIKey: JZJZDFRLKJRKND-VMPITWQZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.36, ALogP 4.22, HBA 6, HBD 0, PSA 98.28, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: OJLSHCIZPDKONY-ZHACJKMWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.37, ALogP 3.88, HBA 4, HBD 3, PSA 108.64, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=Nc2ccc(Cl)cc2Cl)c1
InChIKey: GGYFZBMGKLTGJM-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 404.34, ALogP 4.27, HBA 3, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): Cc1ccc(Oc2cc(-n3nc(C)cc3C)ncn2)cc1
InChIKey: UVKPEKYSWLKEGO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 280.33, ALogP 3.38, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): COc1ccc2c(CN(C)c3ccccc3)cc(=O)oc2c1
InChIKey: DXBWVGLNGMWBGF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccccn2)nc1N
InChIKey: IHOYDYCSMDRJDB-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.27, ALogP 2.86, HBA 5, HBD 1, PSA 88.73, QED 0.77
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2C1=O
InChIKey: MAIZNCUSYANEIV-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.36, ALogP 3.03, HBA 4, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): C=C(C)CSc1nnc(-c2cccc(Cl)c2)n1N
InChIKey: CTBBLSPWOPMOTA-UHFFFAOYSA-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 280.78, ALogP 2.98, HBA 5, HBD 1, PSA 56.73, QED 0.53
Compound (SMILES): CC1CC(C)(C)N(C(=O)CN2CCN(C)CC2)c2ccccc21.O=C(O)C(=O)O
InChIKey: XNKAGZGUXDINPN-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  85320 nM (pChEMBL 4.068999767303467)
Descriptors: MW 315.46, ALogP 2.55, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)Cc1coc2ccc3ccccc3c12
InChIKey: YOHKNQKBSJXCDT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.46, ALogP 5.27, HBA 2, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3CCOC)cc2c1
InChIKey: FVCJBEHBPXZING-UHFFFAOYSA-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 462.55, ALogP 3.35, HBA 9, HBD 1, PSA 98.42, QED 0.36
Compound (SMILES): COc1cccc(CNCCNC(=O)c2ccco2)c1OC.O=C(O)C(=O)O
InChIKey: NYMUOUQTXXGBOE-UHFFFAOYSA-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 304.35, ALogP 1.82, HBA 5, HBD 2, PSA 72.73, QED 0.73
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: CKVQYAVUVXMTEV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.84, ALogP 5.13, HBA 5, HBD 1, PSA 85.19, QED 0.37
Compound (SMILES): CCN1/C(=C\C=C2\C(=O)N(c3ccccc3)C(=S)N2C)Sc2ccccc21
InChIKey: BZNWBZNDWXWJCP-QPOYRMPTSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.54, ALogP 4.61, HBA 4, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): Cn1c(C(=O)N2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: LUHONOASHDLVOL-UHFFFAOYSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 337.42, ALogP 3.05, HBA 4, HBD 0, PSA 47.24, QED 0.69
Compound (SMILES): CCCC(=O)Nc1nc2ccc(OCC)cc2s1
InChIKey: AFIXLXSJIGDAOC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.35, ALogP 3.43, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1cc(OC)c(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1Cl
InChIKey: IJDXGSUBOKJXAF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.85, ALogP 4.29, HBA 6, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): CC(C)OC(=O)CSc1nc2cccnc2n1C1CCCCC1
InChIKey: VBBOGKBMHHVXSE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.46, ALogP 3.98, HBA 6, HBD 0, PSA 57.01, QED 0.61
Compound (SMILES): O=C(Nc1nnc(-c2ccccn2)o1)c1cccc(Br)c1
InChIKey: RGZDVDSEHSFFBS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 345.16, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(C(=O)C2CCCCC2)CC1
InChIKey: IYDCRWNGVOXHIB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.44, ALogP 3.48, HBA 4, HBD 0, PSA 51.02, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc1
InChIKey: OINVQDVVQWTWJM-WOJGMQOQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.4, ALogP 3.12, HBA 5, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccccn2)C1=O
InChIKey: XXGDVPLIRCFOBC-PTNGSMBKSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 386.86, ALogP 4.28, HBA 6, HBD 1, PSA 68.29, QED 0.47
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)c2ccccc2O)sc2c1CCCCC2
InChIKey: IUCLIZICDPQNIF-UHFFFAOYSA-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 403.46, ALogP 3.3, HBA 7, HBD 2, PSA 101.93, QED 0.59
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C)c1=N
InChIKey: HQPUPJORNOUACY-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.33, ALogP 1.15, HBA 7, HBD 1, PSA 89.45, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc3sc(CCN4C(=O)c5ccccc5C4=O)nn23)cc1
InChIKey: PNTLWNBJYQLXIQ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.44, ALogP 2.7, HBA 8, HBD 0, PSA 89.69, QED 0.47
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)cnc32)cc1
InChIKey: AIJJBHKIQPVLOQ-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.44, ALogP 1.39, HBA 9, HBD 1, PSA 113.16, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: RPYXIGHDKIZJMB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.63, ALogP 5.21, HBA 4, HBD 1, PSA 60.06, QED 0.6
Compound (SMILES): Nc1ccc(-c2sc(N)nc2-c2ccccc2)cc1
InChIKey: FHGKRIDKBYFBBH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 267.36, ALogP 3.64, HBA 4, HBD 2, PSA 64.93, QED 0.7
Compound (SMILES): Cc1cc(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc12
InChIKey: HXILEBDANXTMHO-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 324.45, ALogP 4.47, HBA 4, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCCCN(C)C)cc3[N+](=O)[O-])CC2)cc1
InChIKey: NYTBDMVOUFFILS-UHFFFAOYSA-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 489.6, ALogP 2.35, HBA 8, HBD 1, PSA 116.1, QED 0.23
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cccc(C)c4n3)c2)CC1
InChIKey: DSLSNOINQZMQBT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.53, ALogP 3.27, HBA 6, HBD 0, PSA 80.98, QED 0.58
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccccc3)cnc21
InChIKey: GCBNGDTXVGORPT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.36, ALogP 2.23, HBA 6, HBD 0, PSA 69.78, QED 0.7
Compound (SMILES): Nc1cccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6cccc(N)c6)nc5c4)ccc3o2)c1
InChIKey: RHGPATLLEAKESN-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.52, ALogP 5.3, HBA 8, HBD 2, PSA 138.24, QED 0.32
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2)c2ccccc2c1=O
InChIKey: BBIDWSGQKRCFSJ-UHFFFAOYSA-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 293.33, ALogP 1.86, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2cccnc2)c2ccccc21
InChIKey: LLDHGRSOCPIVKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.38, ALogP 2.73, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): SC1=NC(c2ccc(Cl)cc2)c2ccccc2C1
InChIKey: IFBQTHVUDONCPV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.79, ALogP 4.31, HBA 1, HBD 1, PSA 12.36, QED 0.74
Compound (SMILES): CCCCNC(=O)C(CC)Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N
InChIKey: NMMPBCFMYAEMDO-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 8137 nM (pChEMBL 5.090000152587891)
Descriptors: MW 412.54, ALogP 2.05, HBA 9, HBD 2, PSA 116.31, QED 0.22
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C
InChIKey: NGSFXOQSFMZWDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.92, ALogP 2.76, HBA 5, HBD 2, PSA 108.57, QED 0.7
Compound (SMILES): CCn1c(C)c(C2=CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21
InChIKey: GHUYLCXBDJBFFV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.51, ALogP 4.45, HBA 3, HBD 0, PSA 42.31, QED 0.67
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1cccc(C)c1
InChIKey: QASASMSJCWGFMV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.37, ALogP 3.71, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): N#CCC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: NOWASIRLKQFITN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.18, ALogP 1.88, HBA 7, HBD 2, PSA 151.2, QED 0.62
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNS(=O)(=O)c3ccccc3)cc12
InChIKey: IXXXXZGHWCDERN-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 2.48, HBA 6, HBD 2, PSA 97.75, QED 0.65
Compound (SMILES): O=C(c1cc2c(s1)CCCCC2)N1CCN(c2ncccn2)CC1
InChIKey: BNQMBNZKOLHGNG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.47, ALogP 2.77, HBA 5, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: SSWWLCIIZQNEAE-UHFFFAOYSA-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 246.29, ALogP 3.09, HBA 4, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: ZROWFOVAOFZGNF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.4, ALogP 2.99, HBA 5, HBD 2, PSA 101.57, QED 0.68
Compound (SMILES): S=C(NCc1ccccc1)NCc1ccc(CNC(=S)NCc2ccccc2)cc1
InChIKey: ATCVMFDALGPBPA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.63, ALogP 4.02, HBA 2, HBD 4, PSA 48.12, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1SCc1cn2cc(Br)ccc2n1
InChIKey: LTGNOCDYHJTJJB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.24, ALogP 4.09, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccc(Cl)cn2)n1
InChIKey: IGPJNIKLFFBVAA-UHFFFAOYSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.83, ALogP 3.95, HBA 7, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): Sc1n[nH]c(-c2cccc(Cl)c2)n1
InChIKey: NTQZVPQAJQHJLJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 211.68, ALogP 2.41, HBA 3, HBD 2, PSA 41.57, QED 0.71
Compound (SMILES): Cn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2ccccc21
InChIKey: FMLMOJHVFYAIJR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.37, ALogP 1.15, HBA 5, HBD 1, PSA 73.1, QED 0.92
Compound (SMILES): Cc1ccc2cc(C#N)c(SCc3nnc(-c4ccccc4[N+](=O)[O-])o3)nc2c1
InChIKey: IDFVQPINKBFTIY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.42, ALogP 4.67, HBA 8, HBD 0, PSA 118.74, QED 0.27
Compound (SMILES): CC(C)c1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1
InChIKey: MHBFJIBZKUMFGB-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.43, ALogP 4.54, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: ACNKWXDVXVEMDQ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.92, ALogP 5.64, HBA 7, HBD 1, PSA 85.32, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)CCl
InChIKey: YTNZJAMWMLPAQY-ZDUSSCGKSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.8, ALogP 2.57, HBA 3, HBD 1, PSA 62.4, QED 0.68
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1
InChIKey: XHYSCBDOAXUQQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.59, ALogP 4.94, HBA 7, HBD 1, PSA 79.96, QED 0.57
Compound (SMILES): O=C1C(=C2SCCCS2)CC/C1=C\c1ccc(F)cc1
InChIKey: IBWGQKWZPBWBAO-ZRDIBKRKSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 306.43, ALogP 4.65, HBA 3, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C
InChIKey: IWAMMWLYHGEREJ-CXUHLZMHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.36, ALogP 2.87, HBA 3, HBD 1, PSA 54.34, QED 0.7
Compound (SMILES): CCn1c(O)c(N=NC(S)=NCC2CCCO2)c2ccccc21
InChIKey: KHGPRVRKSNOHKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.43, ALogP 3.92, HBA 5, HBD 2, PSA 71.47, QED 0.39
Compound (SMILES): O=C(O)c1ccc(Cn2nnc3sc4c(c3c2=O)CCCC4)cc1
InChIKey: JKKOUYGBFCDGQI-UHFFFAOYSA-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 341.39, ALogP 2.48, HBA 6, HBD 1, PSA 85.08, QED 0.79
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)Nc3ccccc3C(=O)OC)C2)c1C
InChIKey: QXCMRVUGCPGZBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.38, ALogP 2.13, HBA 7, HBD 1, PSA 94.81, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl
InChIKey: JITRVEYUETULLN-UHFFFAOYSA-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 486.6, ALogP 2.55, HBA 9, HBD 0, PSA 114.43, QED 0.48
Compound (SMILES): CCCCn1ccnc1C(=O)c1cccc(S(=O)(=O)N2CC(C)CC(C)C2)c1
InChIKey: JJWAVDQGKNTSNO-UHFFFAOYSA-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 403.55, ALogP 3.58, HBA 5, HBD 0, PSA 72.27, QED 0.66
Compound (SMILES): CCOC(=O)c1nc(O)c2c(C)c(C)sc2n1
InChIKey: UPTDWOFJWHJJDL-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.29, ALogP 2.19, HBA 6, HBD 1, PSA 72.31, QED 0.83
Compound (SMILES): CCCCn1c(S)nnc1-c1csc2c1CCC(C)C2
InChIKey: QKXHMCGQQAEFLP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.49, ALogP 4.22, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): COc1ccc(-c2nn3c(COc4ccccc4)nnc3s2)cc1OC
InChIKey: NGAISFRNBAKMNP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.42, ALogP 3.45, HBA 8, HBD 0, PSA 70.77, QED 0.52
Compound (SMILES): O=c1cccc2n1CC1CC2CN(Cc2cccc(Cl)c2Cl)C1
InChIKey: QEEIYTFWZSCOSS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.26, ALogP 3.77, HBA 3, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): CCCCN(C(=O)CSc1nnc(Nc2ccc(C)c(C)c2)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: MTOXWKASOOAWAJ-UHFFFAOYSA-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 565.73, ALogP 4.3, HBA 10, HBD 3, PSA 139, QED 0.23
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)s1
InChIKey: ISSKARAJOGELDY-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.57, ALogP 5.57, HBA 7, HBD 1, PSA 91.56, QED 0.35
Compound (SMILES): Oc1c(Br)cc(Br)cc1CNc1ccc(F)cc1
InChIKey: RSAVHLHUQZXMTJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8888 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.04, ALogP 4.67, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccc(N(C)C)cc2)N2CCC(C)CC2)cc1
InChIKey: BTPQTSPIWSLFSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.56, ALogP 3.62, HBA 7, HBD 0, PSA 59.31, QED 0.58
Compound (SMILES): CCCCNC(=O)C1c2ccccc2C(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1
InChIKey: ONNWVRUQBZWNCX-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.56, ALogP 5.11, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\N=C(SC)NC2=O)cc1
InChIKey: KVPDHBLADVOVQH-YFHOEESVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.31, ALogP 1.88, HBA 4, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): CC(C)(O)c1cc(=O)sc2nc3ccccc3n12
InChIKey: QQYQFPBAAKMGMA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.32, ALogP 2.14, HBA 5, HBD 1, PSA 54.6, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: VEEPTFGKTNAVFI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.28, ALogP 2.59, HBA 6, HBD 1, PSA 86.73, QED 0.8
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCCCC1
InChIKey: ARADZJGIQMTQGB-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.43, ALogP 3.47, HBA 5, HBD 0, PSA 97.59, QED 0.54
Compound (SMILES): O=C(CCl)c1ccc2c(c1)CCN2C(=O)C1CCCCC1
InChIKey: CYYLHSSSHLLYGL-UHFFFAOYSA-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 305.81, ALogP 3.58, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1Cl
InChIKey: IIGNJMNQHUVVPJ-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.91, ALogP 3.94, HBA 6, HBD 2, PSA 96.74, QED 0.37