lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(C)C12CC3CC(CC(CC(=O)O)(C3)C1)C2
InChIKey: FILJOBLEUYFETE-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 279.38, ALogP 2.57, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c2ccccc21
InChIKey: ZMPADSUMTCEDHR-BOPFTXTBSA-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 393.49, ALogP 3.72, HBA 5, HBD 1, PSA 54.34, QED 0.54
Compound (SMILES): CCN=C(S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: IYAOGIONYAZSNG-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 455.62, ALogP 5.16, HBA 4, HBD 2, PSA 59.08, QED 0.27
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1
InChIKey: IDWJLPJYDALRAM-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 378.86, ALogP 4.12, HBA 5, HBD 0, PSA 56.3, QED 0.68
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)c2c1C
InChIKey: ZNPREABGZKYWOR-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 457.6, ALogP 2.22, HBA 9, HBD 0, PSA 106.53, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)cc1
InChIKey: RAQZMPPWMZKMIJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.51, ALogP 2.36, HBA 8, HBD 2, PSA 89.19, QED 0.78
Compound (SMILES): Cc1cc([PH](=O)O)c(C)n1-c1ccc(Br)cc1
InChIKey: CYCNZOYHSYWAJU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.12, ALogP 2.95, HBA 2, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(C)c(C)c2)n1
InChIKey: FODBYTVGHHDZRN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.37, ALogP 3.08, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2
InChIKey: JKBYSPZCJCSSQW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.39, ALogP 3.06, HBA 5, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3c(c4nnc(SC(C)C(=O)Nc5ccccc5)n24)COC(C)(C)C3)cc1
InChIKey: QQJQGIKESWOAHO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.6, ALogP 4.77, HBA 8, HBD 1, PSA 90.64, QED 0.39
Compound (SMILES): CN1Cc2c(N3CCOCC3)nc(SCc3ccccc3)c(C#N)c2CC1(C)C
InChIKey: ZKZWUEUAOWRWKC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 408.57, ALogP 3.85, HBA 6, HBD 0, PSA 52.39, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1
InChIKey: AVBFGEPJASDZCA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 5.23, HBA 4, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NNc2ncnc3ccccc23)cc1
InChIKey: RSDGCYDAXDDFIL-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 278.31, ALogP 2.7, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): CC(C)(C)C1CCc2sc(C(=O)NNC(=O)CCl)cc2C1
InChIKey: JOKIKXBTFOWSCI-UHFFFAOYSA-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 = 3864.81 nM (pChEMBL 5.409999847412109)
Descriptors: MW 328.87, ALogP 2.9, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Cc1ccc(NC(S)=NN=C(S)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: AFCICYMTMFSZNY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.45, ALogP 5.02, HBA 2, HBD 4, PSA 48.78, QED 0.26
Compound (SMILES): NNC(=O)c1oc2ccccc2c1-n1cccc1
InChIKey: NRVZIYDVWFQSJB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.25, ALogP 1.83, HBA 4, HBD 2, PSA 73.19, QED 0.41
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1OC
InChIKey: KYBPIYLLWDAIBN-OUKQBFOZSA-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 488.56, ALogP 3.07, HBA 7, HBD 1, PSA 111.24, QED 0.43
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CC34CC5CC(CC(Br)(C5)C3)C4)cc2)c1C
InChIKey: NFHMPADXJWILLA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 522.47, ALogP 5.15, HBA 5, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)c(C)c1
InChIKey: ZUIQMJCRKYLAAW-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 391.5, ALogP 4.73, HBA 4, HBD 1, PSA 63.47, QED 0.55
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1.Cl
InChIKey: KSEMGOTXHBFKBU-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 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 300.34, ALogP 3.66, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): O=C1Oc2ccccc2C2(O)C3CCCCCC3C12
InChIKey: CONVEVQNXBXAGL-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 258.32, ALogP 2.62, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): N#CC(C#N)=C1[N-]c2ccccc2N=C1[n+]1ccccc1
InChIKey: ROHZVZHNLPXOHY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.28, ALogP 2.87, HBA 3, HBD 0, PSA 77.92, QED 0.55
Compound (SMILES): CC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2occc21
InChIKey: MEOOBTNXLACSHU-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 384.39, ALogP 3.02, HBA 7, HBD 1, PSA 91.93, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(-n4cnnn4)c(C)c3)CC2)cc1
InChIKey: XDOHZNZPFUOZKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.49, ALogP 1.49, HBA 8, HBD 0, PSA 93.45, QED 0.62
Compound (SMILES): O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccccc1Cl
InChIKey: BTUMIUCIIPZDME-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 463.99, ALogP 5.96, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c(C)c1
InChIKey: QKGGUPYBZFVEPV-QPJJXVBHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.36, ALogP 3.93, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CC1CCc2nc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2C1
InChIKey: XAGNLBUSNVEALG-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 428.56, ALogP 2.75, HBA 7, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): Cc1cc(OCCCCCn2ccnc2)cc(C)c1Cl.Cl
InChIKey: KEINOKSOIGHLBJ-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 292.81, ALogP 4.4, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Cc1cc2n(n1)SC(Nc1ccccc1)N2
InChIKey: GRUDNJWCIFKAFB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.31, ALogP 2.51, HBA 5, HBD 2, PSA 41.88, QED 0.83
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1
InChIKey: WLEOMKKWCFLZKG-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 463.58, ALogP 3.46, HBA 6, HBD 2, PSA 116.67, QED 0.58
Compound (SMILES): Cl.Oc1ccc(C(c2nnnn2C2CCCCC2)N2CCOCC2)cc1
InChIKey: AINAMASWWSCNKW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.43, ALogP 2.31, HBA 7, HBD 1, PSA 76.3, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1)C(=O)OCc1ccccc1
InChIKey: KBERIYGEKPLRHZ-NQIIRXRSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.55, ALogP 3.79, HBA 5, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2ccccc2C)cc1
InChIKey: GEKGJNJZDSKWAD-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 392.43, ALogP 1.56, HBA 6, HBD 2, PSA 110.8, QED 0.52
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2cccnc2)o1
InChIKey: KGKDESRNWJWHER-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.32, ALogP 3.56, HBA 5, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)o1
InChIKey: IKAIVJMSPLXBMH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.36, ALogP 4.03, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIKey: JYESEDIARNEJMN-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. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 416.46, ALogP 2.01, HBA 6, HBD 1, PSA 109.85, QED 0.75
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: LFIYFXPKMKZBDY-OTNCWRBYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.53, ALogP 5.55, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): CCC1CCCCN1C(=O)Cn1c(C(=O)OC)cc2sc(Cl)cc21
InChIKey: IQJUWMHFBNWICT-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.89, ALogP 3.93, HBA 5, HBD 0, PSA 51.54, QED 0.77
Compound (SMILES): Fc1ccccc1Cn1nnc2c(NCCc3ccccn3)ncnc21
InChIKey: XUTGFFRMDYVDOZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.37, ALogP 2.46, HBA 7, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)ccc1O
InChIKey: CGCVFSLDFVRVBG-WJDWOHSUSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2023 nM (pChEMBL 5.690000057220459)
Descriptors: MW 436.54, ALogP 2.89, HBA 7, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): Oc1ccccc1C1=Nc2ncnn2C(c2ccc(F)cc2)C1
InChIKey: BQASIGQKCIQFFB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.32, ALogP 3.24, HBA 5, HBD 1, PSA 63.3, QED 0.79
Compound (SMILES): Cc1nc(SCC(=O)N(C)Cc2ccco2)c2c(C)c(C)sc2n1
InChIKey: MREINKUEFKZHBN-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 361.49, ALogP 3.96, HBA 6, HBD 0, PSA 59.23, QED 0.51
Compound (SMILES): Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1
InChIKey: IGIFPMWVMIRIMN-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.56, ALogP 4.64, HBA 6, HBD 2, PSA 85.83, QED 0.36
Compound (SMILES): CCCn1nc2cc(C(=O)NCCc3cccs3)ccc2c1OCC
InChIKey: GSKMGAGLJIMSNR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.48, ALogP 3.88, HBA 5, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): Cc1nn(C)c(Nc2ccc(Br)cc2)c1Br
InChIKey: OTGNTNJDQUBUQL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.04, ALogP 4, HBA 3, HBD 1, PSA 29.85, QED 0.89
Compound (SMILES): O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1nncs1
InChIKey: VEPLLMTXNHFDMM-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 337.36, ALogP 2.46, HBA 8, HBD 1, PSA 93.8, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: TUKVDCXRZGGUJF-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 84300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 361.4, ALogP 4.5, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.OCCNCCSc1ccc(Cl)cc1
InChIKey: WBYKFMNHMRAJHC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.75, ALogP 2.01, HBA 3, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)c1ccco1
InChIKey: AWEFIAYVGFZNOT-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 280.74, ALogP 3.06, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)n3cnc4ccccc43)c3ccccc3n2)cc1C
InChIKey: SWPXLZPLOMDYQR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.45, ALogP 5.56, HBA 4, HBD 0, PSA 47.78, QED 0.4
Compound (SMILES): Fc1ccc(Nc2nnns2)cc1
InChIKey: SVJUYKBOHMOAJO-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 196.21, ALogP 1.82, HBA 5, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1cccc([N+](=O)[O-])c1
InChIKey: RPBMFDLLSMDJII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.89, ALogP 5.1, HBA 6, HBD 1, PSA 85.13, QED 0.35
Compound (SMILES): CN(C)CCn1c(=S)[nH]c2ncccc2c1=O
InChIKey: RRWODJXTYUXFPQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.33, ALogP 1.02, HBA 5, HBD 1, PSA 53.92, QED 0.83
Compound (SMILES): CCOC(=O)Cc1nn2c(=O)cc(C)nc2s1
InChIKey: MQMVOCWCDBOYOM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.28, ALogP 0.57, HBA 7, HBD 0, PSA 73.56, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1C
InChIKey: VRVRLVRCPRHMCY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.38, ALogP 4.77, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCc1nnc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)s1
InChIKey: ACGQRLWTIKUQKC-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 372.45, ALogP 3.47, HBA 7, HBD 1, PSA 90.14, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
InChIKey: TUEXAXXRRLPMAZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.38, ALogP 2.66, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)C1CCCCC1
InChIKey: SUILEKBBLIRPOY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.32, ALogP 1.87, HBA 6, HBD 0, PSA 74.08, QED 0.81
Compound (SMILES): CC(=O)C(=NNc1cc(C)ccc1O)C(C)=O
InChIKey: WLLWILAMNKJKHT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.25, ALogP 1.65, HBA 5, HBD 2, PSA 78.76, QED 0.36
Compound (SMILES): Cc1cccc(NP(C)(=O)c2nc3c(s2)CCCC3)c1
InChIKey: CKTWSEFPYXPJJG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.37, ALogP 3.98, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1C
InChIKey: XWJPXPHRQJXYOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.51, ALogP 4.15, HBA 7, HBD 0, PSA 75.35, QED 0.4
Compound (SMILES): C=CCn1c(S)nnc1-c1cccc([N+](=O)[O-])c1
InChIKey: GUZZADMBHQNVTA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 262.29, ALogP 2.33, HBA 6, HBD 1, PSA 73.85, QED 0.4
Compound (SMILES): CCC(=S)/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-].[Na+]
InChIKey: IAHRCIOQHLPWEY-HBPAQXCTSA-M
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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.56, ALogP 4.65, HBA 5, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): OC(CNCC1(N2CCCCC2)CCCCC1)COc1ccc(Cl)cc1Cl
InChIKey: OASGMNNTOQISCE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.41, ALogP 4.51, HBA 4, HBD 2, PSA 44.73, QED 0.66
Compound (SMILES): Cc1cc(Br)c2nc3c(c(C(=O)O)c2c1)CCCCC3
InChIKey: SMLFVHZWGKWRSD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.21, ALogP 4.27, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIKey: ZUFSHMVDVFUFHP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.85, ALogP 3.36, HBA 3, HBD 1, PSA 62.4, QED 0.88
Compound (SMILES): CC12C(=O)N(c3ccccc3C(=O)O)C(=O)C1C1C=CC2C1
InChIKey: YVSRNXBYRZALSN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.31, ALogP 2.09, HBA 3, HBD 1, PSA 74.68, QED 0.67
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cc(C)on3)no2)c1
InChIKey: QJBHGPNSICGIEU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 299.29, ALogP 2.9, HBA 6, HBD 1, PSA 90.39, QED 0.8
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2ccc(Br)cc2F)c(=O)n(C)c1=O
InChIKey: CHOUVBMODUSVBH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.21, ALogP 0.79, HBA 6, HBD 1, PSA 90.17, QED 0.84
Compound (SMILES): CN(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)Cc1ccc(Br)cc1
InChIKey: RJKKRAFZPKQIEB-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 412.67, ALogP 4.08, HBA 4, HBD 1, PSA 75.48, QED 0.57
Compound (SMILES): Cn1cccc1C1NC(=O)c2c(sc3c2CCC(C(C)(C)C)C3)N1
InChIKey: ZSTBQKWZKLTCTE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.5, ALogP 4.09, HBA 4, HBD 2, PSA 46.06, QED 0.82
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)c1
InChIKey: CZJSNTKWPAFVHR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.37, ALogP 2.77, HBA 8, HBD 1, PSA 103.28, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)C(C(=O)/C=C/c2ccccc2)=C2SCCCS2)cc1
InChIKey: XITBDTBJAXNHOO-JLHYYAGUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.53, ALogP 5.54, HBA 4, HBD 0, PSA 34.14, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)no1
InChIKey: ATDJLKUEHBBRRV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.2, ALogP 4.92, HBA 3, HBD 2, PSA 67.16, QED 0.82
Compound (SMILES): COc1ccc(CC(=O)NNC2=Nc3cccc4cccc2c34)cc1OC
InChIKey: JOSGPSFWQQWVAJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.4, ALogP 3.11, HBA 5, HBD 2, PSA 71.95, QED 0.7
Compound (SMILES): Cc1ccc(OCCn2cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c3ccccc32)cc1
InChIKey: NITBRSIPCGWGSJ-JJIBRWJFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.5, ALogP 4.49, HBA 4, HBD 1, PSA 63.57, QED 0.36
Compound (SMILES): Cc1nc(C)c(/C(O)=C/c2nc3ccc([N+](=O)[O-])cc3oc2=O)o1
InChIKey: UAVQRJBGCQUDEZ-SDQBBNPISA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.27, ALogP 2.76, HBA 8, HBD 1, PSA 132.5, QED 0.44
Compound (SMILES): CCc1nnc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)s1
InChIKey: PSMLCHRXUFVENY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.48, ALogP 2.72, HBA 10, HBD 3, PSA 132.02, QED 0.56
Compound (SMILES): Cc1nc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cs1
InChIKey: OXTHLNRFVHLMQI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 360.46, ALogP 3.72, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cccs1
InChIKey: LSWNROCMPUNETI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.43, ALogP 3.75, HBA 7, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): COc1ccc(C(NC(=O)c2ccc(O)nc2)C(=O)Nc2ccc(C(C)C)cc2)cc1
InChIKey: XSBKTCYOTIIKMM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.48, ALogP 4.03, HBA 5, HBD 3, PSA 100.55, QED 0.54
Compound (SMILES): Cc1ncc(CO)c(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)c1O
InChIKey: QIECSYCJUIWZPU-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 360.42, ALogP 3.74, HBA 5, HBD 4, PSA 94.06, QED 0.43
Compound (SMILES): O=C(O)Cc1cc(C(=O)Nc2ccc(Br)cc2)sc1-c1ccccc1
InChIKey: NBPVGVWLWPIQKT-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 416.3, ALogP 5.06, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): CC(NC(=O)CSc1nc2c(cc1C#N)CN(C)CC2)c1ccccc1
InChIKey: VLOAMKXOHBTEKY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.49, ALogP 2.91, HBA 5, HBD 1, PSA 69.02, QED 0.82
Compound (SMILES): O=C(NNC(=O)c1cc(O)c(O)c(O)c1)NC1CCCCC1
InChIKey: QIPJVNLGKKDHOX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.32, ALogP 1.08, HBA 5, HBD 6, PSA 130.92, QED 0.36
Compound (SMILES): CN(O)/C=C1\C(=O)Nc2ccccc21
InChIKey: MQNYXAPIFQSYNB-VURMDHGXSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 190.2, ALogP 1.3, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1ccccc1
InChIKey: KYSBEUHMSXJVMQ-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.45, ALogP 4.91, HBA 6, HBD 0, PSA 57.26, QED 0.62
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: SPKPMRLOURXZMT-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 284.36, ALogP 3.82, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1Cl
InChIKey: AHJBPPNJPAJRNX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.81, ALogP 4.71, HBA 5, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CCCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIKey: MQWMBWVDNCWEFV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.39, ALogP 4.07, HBA 4, HBD 2, PSA 50.08, QED 0.75