lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)cc1
InChIKey: HMUCHQYMOGTZPN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.55, ALogP 4.17, HBA 6, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)c2ncn(C(C)C)c2n1
InChIKey: NJODIZOLKGNJRX-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CDK2 selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.57, ALogP 2.1, HBA 9, HBD 4, PSA 148.05, QED 0.39
Compound (SMILES): CCOC(=O)N1CCC(c2cc(O)n3nccc3n2)CC1
InChIKey: COBZYMXFUUBIPL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.32, ALogP 1.77, HBA 6, HBD 1, PSA 79.96, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)Nc3cccc(C#N)c3)c2c1
InChIKey: SCXFVENYQZYDMK-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.47, ALogP 1.4, HBA 8, HBD 1, PSA 130.21, QED 0.57
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2
InChIKey: LMKAUGIOPZPMFU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.41, ALogP 4.63, HBA 6, HBD 1, PSA 80.31, QED 0.54
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2ccccc2Cl)o1
InChIKey: AXTFCFUIFZHZJY-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 315.73, ALogP 4.99, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): O=C(NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: MITCJQMHLRVRDH-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 414.44, ALogP 2.19, HBA 6, HBD 2, PSA 113.81, QED 0.45
Compound (SMILES): CCn1c(=O)cc(OCC(=O)NCc2ccco2)c2ccccc21
InChIKey: JHEYHASGQSFTCT-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 326.35, ALogP 2.31, HBA 5, HBD 1, PSA 73.47, QED 0.75
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccc2c(c1)OCO2
InChIKey: XSLHMQWYRNTXOA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.51, ALogP 4.27, HBA 5, HBD 1, PSA 81.01, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1OC
InChIKey: IHYYOPBLSRNGSB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 3.84, HBA 7, HBD 0, PSA 77.69, QED 0.65
Compound (SMILES): COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2cccc(C)c2)c1
InChIKey: BLHJTPSLRXGVKO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.41, ALogP 3.88, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc2n1C
InChIKey: GCKARJNYMITDEE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 322.36, ALogP 3.15, HBA 4, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): CCOc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2F)cc1
InChIKey: JCDSUXLNHJBRFG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.53, ALogP 5.81, HBA 8, HBD 0, PSA 78.86, QED 0.26
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OCC)cc2)c2nc(-c3ccco3)c(C#N)c(=O)n12
InChIKey: MLUKVXSTWPGBIQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.4, ALogP 2.59, HBA 10, HBD 0, PSA 124.65, QED 0.44
Compound (SMILES): CC1CC(C)CN(C(=O)C(C)N(C)CC(=O)Nc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIKey: ATUHOAXFLWLLEV-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 365.91, ALogP 3.1, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(=O)N(C(C)=O)c1[nH]cc2c3ccccc3nc-2c1C#N
InChIKey: GJSHFUUWCIJTQP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.3, ALogP 2.44, HBA 4, HBD 1, PSA 89.85, QED 0.75
Compound (SMILES): CCCCC(CC)CNC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: MFPIDRPODRZYEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.42, ALogP 3.78, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): COc1ccc(Br)cc1C1CC(=O)N2CN(C)CSC2=C1C#N
InChIKey: ZUYQCUKTYZEMIJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 394.29, ALogP 3.1, HBA 5, HBD 0, PSA 56.57, QED 0.77
Compound (SMILES): [O-][S+](c1ccc2ccccc2c1)c1cnns1
InChIKey: RDJLMDJCIXTVMA-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 260.34, ALogP 2.86, HBA 4, HBD 0, PSA 48.84, QED 0.67
Compound (SMILES): CCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccco1
InChIKey: TZVSFXGAZASKLA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.85, ALogP 4.55, HBA 8, HBD 0, PSA 82.77, QED 0.45
Compound (SMILES): CCc1ccc(NC(S)=NC2CC3CCCC(C2)N3Cc2cccs2)cc1
InChIKey: YULJENCEDMKCBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.63, ALogP 5.59, HBA 3, HBD 2, PSA 27.63, QED 0.39
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(C)c2C)cc1
InChIKey: QWSCNSOBQQTZBN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.59, ALogP 4.55, HBA 7, HBD 1, PSA 73.97, QED 0.39
Compound (SMILES): S=C(c1ccc(-c2ccccc2)o1)N1CCCCC1
InChIKey: RIANADWHHGJPRV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.38, ALogP 4.11, HBA 2, HBD 0, PSA 16.38, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NCCc2ccc(F)cc2)cc1
InChIKey: DESKQVSDJBADCD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.43, ALogP 3.94, HBA 3, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): CC1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: VXLPRLKJQBSSCF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.94, ALogP 3.64, HBA 5, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): COc1ccc2c(-c3ccccc3)cc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2c1
InChIKey: WMBUFKMFUAACRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.59, ALogP 3.65, HBA 6, HBD 0, PSA 76.57, QED 0.53
Compound (SMILES): O=C1[C@@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc(Br)cc1
InChIKey: AQJDONKHRHTKHS-OCCSQVGLSA-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 = 3097 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.18, ALogP 2.14, HBA 5, HBD 0, PSA 71.86, QED 0.76
Compound (SMILES): COC(=O)c1sc(=S)n(-c2cc(F)ccc2F)c1N
InChIKey: WXSUSDCJGKGPOH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.33, ALogP 2.92, HBA 6, HBD 1, PSA 57.25, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1O
InChIKey: FDTLGZJYAZOUOM-DUXPYHPUSA-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 294.76, ALogP 4.01, HBA 4, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C(c1ccco1)N(CC1CCCO1)c1nc(-c2ccccc2)cs1
InChIKey: IBJVKMZDEZDAGM-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 354.43, ALogP 4.23, HBA 5, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): N#Cc1cc2ccc(N3CCOCC3)cc2cc1C#N
InChIKey: MNPHKJOTGDBSIR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.3, ALogP 2.42, HBA 4, HBD 0, PSA 60.05, QED 0.79
Compound (SMILES): Brc1ccc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2c1
InChIKey: RMKXGPDFRHFPOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.27, ALogP 3.97, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2c1OCC
InChIKey: UQLZKKCJUWVQSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.44, ALogP 6.2, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): Cc1ccc(CNc2ncc(-c3ccccc3)n2C)o1.O=C(O)C(=O)O
InChIKey: HIZBNASSUZPSNY-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.33, ALogP 3.6, HBA 4, HBD 1, PSA 42.99, QED 0.79
Compound (SMILES): CC(C)C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1
InChIKey: OOZLQQVDMRIKMB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.43, ALogP 5.07, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cc3ccccc3o2)cs1
InChIKey: UTVJAJZRXFBKKN-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 416.51, ALogP 4.38, HBA 7, HBD 0, PSA 64.16, QED 0.43
Compound (SMILES): CC1C/C(=C/c2cccn2C)C(=O)/C(=C/c2cccn2C)C1
InChIKey: OSWJIKQLNKDUSD-RHDGPOJRSA-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 294.4, ALogP 3.83, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): CCC(C)c1ccc2oc(-c3ccc(NC(=O)c4nc[nH]n4)cc3)nc2c1
InChIKey: MZIHNHKTUXWZIF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.41, ALogP 4.38, HBA 5, HBD 2, PSA 96.7, QED 0.55
Compound (SMILES): Cc1noc(C)c1COC(=O)c1cc(C)n(-c2ccccc2)c1C
InChIKey: JGZTYAPTVLIRIO-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 324.38, ALogP 4.06, HBA 5, HBD 0, PSA 57.26, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c1
InChIKey: RIHPHIYYNOTTIG-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 456.87, ALogP 5.96, HBA 4, HBD 1, PSA 68.29, QED 0.51
Compound (SMILES): COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C)c(C)c1
InChIKey: DARDLSOHWBBFCG-BQYQJAHWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.43, ALogP 3.71, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3n2)n1-c1cc(Cl)cc(Cl)c1
InChIKey: FEVQYSDSPSYMMY-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 373.27, ALogP 5.08, HBA 5, HBD 1, PSA 43.6, QED 0.5
Compound (SMILES): CCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21
InChIKey: DHCIIFPSYBOIMY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.39, ALogP 3.92, HBA 5, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)N1CCN(c2ccccc2)CC1
InChIKey: LMYPKWMJCDIHFF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5360 nM (pChEMBL 5.270999908447266)
Descriptors: MW 481.67, ALogP 3.29, HBA 8, HBD 0, PSA 68.7, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(CSc3nc(N)c(-c4ccccc4)c(O)n3)n2)cc1OC
InChIKey: DPULKEALEJMMGT-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 437.48, ALogP 3.79, HBA 10, HBD 2, PSA 129.41, QED 0.33
Compound (SMILES): N#C/C(C(=O)c1ccccc1)=C1/SC=C(N)N1c1ccccc1
InChIKey: ZRUIYWJMXMUVPB-SDXDJHTJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.39, ALogP 3.62, HBA 5, HBD 1, PSA 70.12, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(C(C)C)n3)c(OC)n2)cc1
InChIKey: VIWMNBHJMMKRDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.37, ALogP 3.94, HBA 6, HBD 0, PSA 70.27, QED 0.71
Compound (SMILES): COc1ccc(C2=CC(c3ccc(Cl)cc3)n3cnnc3N2)cc1OC
InChIKey: XKIPTISEZUPGTF-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 368.82, ALogP 4, HBA 6, HBD 1, PSA 61.2, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1
InChIKey: LOXHMZDDOZZIAS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.55, ALogP 2.76, HBA 8, HBD 1, PSA 106.52, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccnc3Cl)ccc2N2CCCC2)cc1
InChIKey: WUDIJYNDIQUQAP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.98, ALogP 4.4, HBA 6, HBD 2, PSA 100.63, QED 0.48
Compound (SMILES): Cc1nnc(SCCn2c(N3CCCC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)s1
InChIKey: VXJNXUCRGATLNC-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.58, ALogP 1.62, HBA 11, HBD 0, PSA 90.84, QED 0.56
Compound (SMILES): CCc1ccc2c(CN(CC)Cc3nc(O)c4ccccc4n3)cc(=O)oc2c1
InChIKey: LPMOVEQFFMZXEJ-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 389.46, ALogP 4.03, HBA 6, HBD 1, PSA 79.46, QED 0.5
Compound (SMILES): C=CCn1c(-c2ccc(N)cc2)nc2ccccc21
InChIKey: MTCODPVHMGBXRD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 249.32, ALogP 3.47, HBA 3, HBD 1, PSA 43.84, QED 0.57
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cccnc1
InChIKey: SLUCLDMBSGIFHY-LFIBNONCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.39, ALogP 4.46, HBA 5, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): COc1ccc(-n2c(SCC#N)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: QKBGFQMYBQWEDL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.6, ALogP 4.67, HBA 8, HBD 1, PSA 109.9, QED 0.36
Compound (SMILES): CCN1C=C/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])c2ccccc21
InChIKey: CEWATWAPTVGKAJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.56, ALogP 4.02, HBA 5, HBD 0, PSA 64.32, QED 0.44
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1
InChIKey: HMNVBBZRQSHGFH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 514.56, ALogP 4.82, HBA 5, HBD 3, PSA 127.36, QED 0.2
Compound (SMILES): CCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIKey: FRYXMRQELJQGCF-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 467.98, ALogP 5.51, HBA 4, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1
InChIKey: PAFWWDCVAZBLNI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.47, ALogP 5.01, HBA 6, HBD 1, PSA 68.02, QED 0.31
Compound (SMILES): Cc1sc(-c2ccccn2)nc1OC(=O)c1cccc(Cl)c1Cl
InChIKey: FCUUXCAIRJWAPL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.24, ALogP 5.04, HBA 5, HBD 0, PSA 52.08, QED 0.61
Compound (SMILES): CCCS(=O)(=O)NCCc1cc2ccc(OC)cc2nc1O
InChIKey: ATNGFGXEMYGIKS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.4, ALogP 1.82, HBA 5, HBD 2, PSA 88.52, QED 0.81
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: VLJQOOFPRXCDBD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.43, ALogP 3.46, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ncc(Cl)cc1Cl
InChIKey: YXXNFCGRSHFWBO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.31, ALogP 4.5, HBA 6, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NCc2ccco2)n1-c1ccc(F)cc1
InChIKey: FABUWJDETXQROB-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 425.49, ALogP 3.34, HBA 7, HBD 1, PSA 77.88, QED 0.44
Compound (SMILES): COc1nc(Nc2cccc(C)c2)nc(N2CCCCC2)n1
InChIKey: CNQIVIZEBHUGMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.38, ALogP 2.92, HBA 6, HBD 1, PSA 63.17, QED 0.94
Compound (SMILES): O=C1NCCCC2c3c(cc(Br)c(O)c3Br)OC12N1CCOCC1
InChIKey: BGQRLZNCFLCUPZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.14, ALogP 2.33, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2SCc2cccc(C(F)(F)F)c2)cc1
InChIKey: YXNLKILMFJWHGA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.48, ALogP 6.62, HBA 3, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: SPICRFWJLUCKJT-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 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1nc(-c2ccccc2)cs1
InChIKey: KEJYCNAYHHATKZ-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 367.46, ALogP 4.68, HBA 6, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): CCSc1nc2sc3c(c2c2[n+]1CC(CBr)O2)CCCC3.[Br-]
InChIKey: ILBIKKHDKFYYNJ-UHFFFAOYSA-M
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 386.36, ALogP 3.73, HBA 4, HBD 0, PSA 26, QED 0.35
Compound (SMILES): CC1CCC2(CC1)Nc1ccccc1C(=O)N2c1ccccc1
InChIKey: SLORYUOBEXZZJA-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 306.41, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIKey: LESCIQXAQACJGP-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.53, ALogP 3.5, HBA 7, HBD 0, PSA 82.35, QED 0.46
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(F)cc1
InChIKey: QHLFRZCKBKHUCS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.31, ALogP 1.98, HBA 6, HBD 0, PSA 72.91, QED 0.47
Compound (SMILES): O=C(NNc1nc2ccccc2s1)c1ccccc1F
InChIKey: WYKZCVMXQPOSQY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.32, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(COc1ccccc1/C=C\c1nc(O)nc(O)c1[N+](=O)[O-])Nc1ccccc1
InChIKey: WZPAIXBGNXLFOX-KHPPLWFESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.37, ALogP 2.98, HBA 8, HBD 3, PSA 147.71, QED 0.4
Compound (SMILES): COc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: DXYHCXGLMOJNDC-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.39, ALogP 3.22, HBA 3, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): CCCC(C)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1
InChIKey: LDYITONRRFMQLP-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 378.41, ALogP 3.39, HBA 8, HBD 1, PSA 124.32, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2O)cc1
InChIKey: VJFIOTMTSRVFGJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.34, ALogP 1.32, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(Cc2ccccc2)n1
InChIKey: CCQWAEUWUYUTKI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.89, ALogP 5.66, HBA 4, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): Cn1c(O)nc2cc(Cl)cnc21
InChIKey: UBIAVKDDKVKPDS-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 183.6, ALogP 1.33, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): CCC(=O)/C=C1/Sc2ccccc2N1CC
InChIKey: TZGSCXHSZFIZQP-UKTHLTGXSA-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 233.34, ALogP 3.44, HBA 3, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)CCN1CCCc2ccccc21)C(C)(C)C
InChIKey: VDWGQYMBLKWTQX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.54, ALogP 3.37, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCC3
InChIKey: XMBQSPVJSOOUBI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.37, ALogP 2.89, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIKey: BFVIBMGKIIFIGN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.4, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: RFFCRMYNEHOUMX-CMDGGOBGSA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.48, ALogP 2.6, HBA 7, HBD 1, PSA 92.45, QED 0.63
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)sc2c1
InChIKey: XMIIPLLMECJKOD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.61, ALogP 3.65, HBA 8, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): Cc1ccccc1CSc1nsc(N)n1
InChIKey: NKTFYVOUPMNLNC-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.35, ALogP 2.72, HBA 5, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(O)n1
InChIKey: QVFWPGJSZRZLAM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.22, ALogP 2.98, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C(C)C
InChIKey: TVUIUIDGJVCFFG-VCHYOVAHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.41, ALogP 3.92, HBA 3, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCOCC1
InChIKey: URNBEXARQZDFKS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.28, ALogP 1.52, HBA 5, HBD 1, PSA 75.8, QED 0.9
Compound (SMILES): COC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIKey: CUJAEOZHRRBGHS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.28, ALogP 4.04, HBA 5, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): Cc1c(Br)cc(C(=O)N2CCCCCC2)c(C)c1C
InChIKey: DFDQFCJMCSOKMW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.26, ALogP 4.39, HBA 1, HBD 0, PSA 20.31, QED 0.75