lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1
InChIKey: FDNHUDPUZDQDJF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.49, ALogP 1.66, HBA 7, HBD 1, PSA 105.02, QED 0.55
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIKey: BDQMSTOKANDUKD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 490.03, ALogP 4.01, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3n2)c(OC)c1OC
InChIKey: XCMSBNYSJVXYQM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.36, ALogP 3.51, HBA 5, HBD 1, PSA 69.68, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)n2c(N)nc3ccccc32)cc1
InChIKey: YCHRTVVATAVLJX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.29, ALogP 2.62, HBA 4, HBD 1, PSA 60.91, QED 0.72
Compound (SMILES): CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SC(C)CC
InChIKey: OZTVRIRHBDDNAD-UHFFFAOYSA-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 404.62, ALogP 4.8, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1OC
InChIKey: ZYMYXOGUDVBAPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.43, ALogP 3.42, HBA 5, HBD 2, PSA 79.9, QED 0.86
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCN(C)C)C(S)=NCc3ccco3)cc2c1
InChIKey: NRVUZVSIYSXCCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.56, ALogP 3.95, HBA 5, HBD 2, PSA 65.1, QED 0.33
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)CC2)c1C
InChIKey: OSSNBQKSBRZHMH-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 553.69, ALogP 1.6, HBA 9, HBD 1, PSA 127.71, QED 0.44
Compound (SMILES): Cc1cccc(Cc2nnc(CCC(=O)N(C)CCc3ccccc3)o2)c1
InChIKey: NRPADJYFHKOQSR-UHFFFAOYSA-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 363.46, ALogP 3.6, HBA 4, HBD 0, PSA 59.23, QED 0.61
Compound (SMILES): COc1ccc2nc(N3C(=O)/C(=C/c4ccccc4)NC3=S)sc2c1
InChIKey: YMLMTOHIXPTGLW-ZROIWOOFSA-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 367.46, ALogP 3.57, HBA 5, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(Cc4ccco4)c(=N)c32)cc1OC
InChIKey: ZDYKQUBTQMQLOJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.51, ALogP 5.46, HBA 7, HBD 1, PSA 82.5, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)Cc3ccccc3)CC2)cc1
InChIKey: JRSPCAJJIHBZSB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 527.09, ALogP 4.7, HBA 4, HBD 0, PSA 66.92, QED 0.41
Compound (SMILES): Cc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIKey: NCZFGNQFTLEOCR-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 409.9, ALogP 4.72, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CCN1
InChIKey: PFYCJXJLSMEDRN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.73, ALogP 1.48, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc2ccccc12
InChIKey: FBOPYEBTQPJQJA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.42, ALogP 1.72, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): Cn1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: MYKDUMZYXWDHOO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 478, ALogP 3.24, HBA 6, HBD 1, PSA 62.51, QED 0.48
Compound (SMILES): COc1ccc(CNc2cc(C)ccc2C)c(OC)c1OC
InChIKey: YRYZJJMUVRYASN-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 301.39, ALogP 3.94, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nc2ccccc2s1
InChIKey: KTMJRGNMDUNAFJ-FQEVSTJZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 502.62, ALogP 2.71, HBA 7, HBD 2, PSA 117.7, QED 0.51
Compound (SMILES): Cc1cccc(-c2ncc(CN3CCN(C4CCCC4)C(CCO)C3)cn2)c1
InChIKey: MMCRLOKJHVIPTR-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.54, ALogP 3.26, HBA 5, HBD 1, PSA 52.49, QED 0.83
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIKey: PBKJLIOLQBMPLC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.45, ALogP 2.7, HBA 7, HBD 2, PSA 105.39, QED 0.42
Compound (SMILES): CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: CJRYNAZXWMNLMX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.49, ALogP 2.47, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(Br)s3)nc12
InChIKey: WZOVEIOCKHJDIW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.27, ALogP 4.38, HBA 5, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: FFXIOSOICQKDBF-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.53, ALogP 4.89, HBA 4, HBD 1, PSA 84.83, QED 0.24
Compound (SMILES): Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4
InChIKey: ZIKOALVITJAYKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.47, ALogP 3.31, HBA 7, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): CCCCN(C)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: JHUZOTLRKSSSLI-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 443.57, ALogP 2.72, HBA 4, HBD 2, PSA 95.58, QED 0.62
Compound (SMILES): c1ccc(-n2ncc3c(N4CCN(c5ccccn5)CC4)nc(N4CCCCCC4)nc32)cc1
InChIKey: DLUBJJOBCXTABR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.58, ALogP 3.92, HBA 8, HBD 0, PSA 66.21, QED 0.46
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccnc1
InChIKey: FOYRLHLTHUYQHX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.34, ALogP 3.07, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): c1ccc(-c2ccc(-c3ccccn3)s2)nc1
InChIKey: NIJMGWPTVYSTCQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CC(CNC(=O)COc1ccccc1)OC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: YHAUVHBYEQIQKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.26, ALogP 4.13, HBA 4, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): Nc1nc2c(s1)C(=O)CCC2
InChIKey: JAZOMJIYYHHUBH-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 168.22, ALogP 1.24, HBA 4, HBD 1, PSA 55.98, QED 0.63
Compound (SMILES): O=C(c1nc2ccccn2c1CN1CCN(c2ccccc2O)CC1)N1CCCC1
InChIKey: BLUUIDXWJWLBCN-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.5, ALogP 2.6, HBA 6, HBD 1, PSA 64.32, QED 0.72
Compound (SMILES): CCCCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIKey: PYFKCPZVRWLOIU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.43, ALogP 5.24, HBA 3, HBD 0, PSA 27.05, QED 0.48
Compound (SMILES): O=C(CSCCN1C(=O)c2ccccc2C1=O)Nc1ccc2ccccc2c1
InChIKey: FASJNJTXPYTKMF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.46, ALogP 3.81, HBA 4, HBD 1, PSA 66.48, QED 0.51
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1
InChIKey: IIZSWUVOWLYMPQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.59, ALogP 4.65, HBA 7, HBD 2, PSA 106.35, QED 0.4
Compound (SMILES): Cc1ccc(C2=NC3(CCCCCC3)N=C2S)cc1
InChIKey: FEAFCEPAMRRDGR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.42, ALogP 4.18, HBA 2, HBD 1, PSA 24.72, QED 0.74
Compound (SMILES): COc1cccc(-c2nc(CC(=O)O)cs2)c1OC
InChIKey: SJLSXSKURJTDII-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.32, ALogP 2.45, HBA 5, HBD 1, PSA 68.65, QED 0.91
Compound (SMILES): c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCn4ccnc4)c23)cc1
InChIKey: YQXZBFZHTWSYND-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.57, ALogP 6.11, HBA 7, HBD 1, PSA 73.7, QED 0.26
Compound (SMILES): CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)CC1=O
InChIKey: LTKYIJYADCHQHG-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. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 356.81, ALogP 3.78, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2c(s1)CCCC2
InChIKey: IHTVPAIEKWWVQS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.46, ALogP 3.72, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccon2)cc1
InChIKey: AVORLJPFCNDURW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.26, ALogP 2.5, HBA 5, HBD 2, PSA 93.46, QED 0.84
Compound (SMILES): Cc1ccccc1N=C(S)NNC(=O)c1cccnc1
InChIKey: ATDSVFGESLVGQS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.36, ALogP 2.24, HBA 3, HBD 3, PSA 66.38, QED 0.34
Compound (SMILES): Cc1cccc(-c2noc(-c3ccoc3C)n2)c1
InChIKey: HIKVTPKNRXRYCB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 240.26, ALogP 3.61, HBA 4, HBD 0, PSA 52.06, QED 0.69
Compound (SMILES): CN(C)CCCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIKey: LMFDNBHVMNWYGO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.54, ALogP 2.74, HBA 7, HBD 0, PSA 75.51, QED 0.31
Compound (SMILES): c1ccc(N=Nc2cn[nH]c2-c2ccco2)cc1
InChIKey: DJDSRWDJUBNKDU-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 238.25, ALogP 4.09, HBA 4, HBD 1, PSA 66.54, QED 0.7
Compound (SMILES): Cc1c(N2C(=O)/C(=C\C3CC=CCC3)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: MKIGVKWUTCNDLG-GHRIWEEISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.55, ALogP 4.09, HBA 6, HBD 0, PSA 47.24, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccccc2)cnc1O
InChIKey: PPAIIRSMKNKVOH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 196.21, ALogP 2.33, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1
InChIKey: RGRBKUGMRQHHIF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): O=C(NCc1cccs1)c1cccnc1SCCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: LRIMDKSCABXBQO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.55, ALogP 4.05, HBA 7, HBD 1, PSA 89.02, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nnc(Nc3ccccc3)s2)cc1
InChIKey: IZBZUWJPIHHYHE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.61, ALogP 4.44, HBA 7, HBD 2, PSA 83.98, QED 0.51
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21
InChIKey: HBRXFMMOABLOMX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.77, ALogP 2.59, HBA 5, HBD 1, PSA 81.31, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)CCC3)n1
InChIKey: WPEMSLLHFQQWKZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.37, ALogP 3.25, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZWHCMCUJSHPCFE-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.94, ALogP 2.59, HBA 7, HBD 1, PSA 79.16, QED 0.61
Compound (SMILES): Cc1cc(C)n(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1
InChIKey: LHZMFWPUOVARCI-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.24, ALogP 4.92, HBA 4, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: MYTDQMDPIURTNX-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 375.5, ALogP 4.12, HBA 4, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)oc2C(F)(F)F)ccc1N1CCOCC1
InChIKey: CYNIDOGOUBBKRN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 542.43, ALogP 5.86, HBA 6, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): Fc1ccccc1CNc1ccc(Cl)c(Cl)c1
InChIKey: ZLTRTUPFZYDHAG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.13, ALogP 4.74, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): O=C(NCCO)c1ccc(Cl)c(Cl)c1
InChIKey: UWIALBUXJZFVBS-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 234.08, ALogP 1.72, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: GLVOAMYFNPKTDR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.48, ALogP 2.49, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): c1ccc(-c2ccc(-c3nccc4ccccc34)[nH]2)cc1
InChIKey: IZYDUNMNHULGOI-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2cccs2)c(O)c1
InChIKey: GMGQPJXAWKHBEW-VAWYXSNFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 456.56, ALogP 3.68, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCN1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: VSVXJDVYYDNZBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.33, ALogP 1.83, HBA 5, HBD 1, PSA 59.22, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)cc1C
InChIKey: IXFUGWXLNKEHKO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 429.93, ALogP 4.28, HBA 5, HBD 1, PSA 89.02, QED 0.61
Compound (SMILES): CCCCn1c(O)c(N=NC(=O)c2ccncc2)c2cc(Br)ccc21
InChIKey: PPSOMQIBMCUAKB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.26, ALogP 5.23, HBA 5, HBD 1, PSA 79.84, QED 0.59
Compound (SMILES): Cc1nc(-c2c(C(F)(F)F)noc2-c2ccc(O)cc2O)cs1
InChIKey: MBILEVHGKJFUBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.3, ALogP 4.2, HBA 6, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIKey: ZVZCWESYHOBMSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 530.52, ALogP 6.41, HBA 8, HBD 0, PSA 61.42, QED 0.16
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)nn1-c1ccccc1
InChIKey: YSZBLOZPNFNRKQ-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 457.29, ALogP 3.15, HBA 8, HBD 1, PSA 114.83, QED 0.57
Compound (SMILES): CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2cc(C)ccc21
InChIKey: HJBYUXZWKCKZLP-CCEZHUSRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.43, ALogP 2.75, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1
InChIKey: BUTALMKTXQCALT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.2, ALogP 4.07, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): CCc1ccc(NC(S)=Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
InChIKey: HNMWFJYMOZJDLF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.61, ALogP 4.76, HBA 5, HBD 3, PSA 86.93, QED 0.27
Compound (SMILES): O=C(NC(=S)NC1CC1)c1cccnc1
InChIKey: GEDUXYDPUDKIPP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.28, ALogP 0.85, HBA 3, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CCCn1nc(C(=O)Nc2cccc(C(=O)OC)c2)c2ccccc2c1=O
InChIKey: NMFKRNONQDVHAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 2.85, HBA 6, HBD 1, PSA 90.29, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)C(SC(C)(C)C)n2cncn2)cc1
InChIKey: BOLHXIDZIHQLOC-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4255 nM (pChEMBL 5.369999885559082)
Descriptors: MW 289.4, ALogP 3.5, HBA 5, HBD 0, PSA 47.78, QED 0.81
Compound (SMILES): COc1ccc(Cc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1
InChIKey: VZDYCQYNASRRNX-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 = 10 nM (pChEMBL 8)
Descriptors: MW 375.48, ALogP 3.08, HBA 6, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): CCC1(CC)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O
InChIKey: VAONUUPBLIWRDC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.79, ALogP 2.69, HBA 4, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): Cc1cc(N/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)c3ccccc32)no1
InChIKey: CJRMRSBDKFKORV-GZTJUZNOSA-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 379.8, ALogP 4.28, HBA 5, HBD 1, PSA 75.44, QED 0.54
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/C=C/Nc3ccccc3)C2=O)cc1
InChIKey: NQZDSRHGZYFTQL-DSIZIARHSA-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 363.37, ALogP 2.83, HBA 5, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): CCn1c(S)nnc1CCCc1ccc(OC)c(C)c1
InChIKey: GVPSTMOLMZIYOH-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 291.42, ALogP 3.08, HBA 5, HBD 1, PSA 39.94, QED 0.83
Compound (SMILES): CC1=Nn2c(nc(-c3ccccc3)c2-c2ccccc2)NC(=O)C1Br
InChIKey: VWSIERCXHTVBMY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.26, ALogP 4.16, HBA 4, HBD 1, PSA 59.28, QED 0.66
Compound (SMILES): COc1ccc(CCN(C(S)=Nc2ccccc2)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: FLKSMDIFWSKUAI-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 459.57, ALogP 4.49, HBA 4, HBD 1, PSA 62.21, QED 0.24
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1
InChIKey: KMGBZJVYWMTNGB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.4, ALogP 2.63, HBA 8, HBD 0, PSA 77.44, QED 0.59
Compound (SMILES): Cc1ccc(O)c(CCc2ccccc2)n1.Cl
InChIKey: ARPASNMOUUKDRV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.28, ALogP 2.88, HBA 2, HBD 1, PSA 33.12, QED 0.85
Compound (SMILES): O=C(c1c(Cl)nc2sccn12)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: GSBKDBNSTMMVOG-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 381.29, ALogP 3.67, HBA 5, HBD 0, PSA 40.85, QED 0.68
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(-c4ccccn4)c32)c(OC)c1OC
InChIKey: INXFECVKGVGQOJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.41, ALogP 2.72, HBA 8, HBD 2, PSA 128.3, QED 0.66
Compound (SMILES): COc1ccc2nc(N3C(=O)C(c4c(O)[nH]c5ccccc45)=NC3=S)sc2c1
InChIKey: BQCLRUKYDJSGRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.46, ALogP 3.61, HBA 6, HBD 2, PSA 90.81, QED 0.51
Compound (SMILES): c1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIKey: ZGSWJXNQETVYBI-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 280.37, ALogP 4.2, HBA 3, HBD 0, PSA 38.92, QED 0.83
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccc(F)cc2)n1
InChIKey: CYAQTWKBNHAHHY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 296.65 nM (pChEMBL 6.53000020980835)
Descriptors: MW 264.22, ALogP 0.98, HBA 5, HBD 2, PSA 96.97, QED 0.81
Compound (SMILES): COc1cc(C=O)ccc1OCCCOc1ccc([N+](=O)[O-])cc1
InChIKey: AHVUWZQQZBESHX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.32, ALogP 3.26, HBA 6, HBD 0, PSA 87.9, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(F)c(Br)c1
InChIKey: MEEFFYUZIUCGGQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.26, ALogP 3.51, HBA 5, HBD 0, PSA 55.84, QED 0.71
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1
InChIKey: ADFIMHHULHIDCE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.37, ALogP 4.02, HBA 2, HBD 1, PSA 46.17, QED 0.87