lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)NCc2cccnc2)n(C)c1=O
InChIKey: WDQGLVMVCGPNJL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 328.33, ALogP -0.85, HBA 8, HBD 1, PSA 103.81, QED 0.67
Compound (SMILES): Cc1ccc(C(S)=NCS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JPRGFUXVUPWSIO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 14513 nM (pChEMBL 4.840000152587891)
Descriptors: MW 319.45, ALogP 3.41, HBA 3, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): COCCOc1nc2ccccc2nc1C
InChIKey: WOGACAXFGZVHSK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 218.26, ALogP 1.96, HBA 4, HBD 0, PSA 44.24, QED 0.74
Compound (SMILES): Cc1ccc(O)c(NC(=O)COc2cc(C)ccc2C)c1
InChIKey: STLMRZYEXUSEDC-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.34, ALogP 3.33, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): CCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: BAOFTOKRUIPONE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 410.57, ALogP 2.69, HBA 6, HBD 2, PSA 101.05, QED 0.73
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc3ccccc3c2)n1
InChIKey: HJFAJHMHUFEBME-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.32, ALogP 2.49, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)Nc2cccc(O)c2)cc1
InChIKey: WNWZDVZZFOOOOC-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 312.37, ALogP 3.63, HBA 3, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: MMCCNWDRAXHBEG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.12, ALogP 3.3, HBA 3, HBD 1, PSA 51.47, QED 0.95
Compound (SMILES): O=C(CNS(=O)(=O)c1cccs1)N1CCN(c2ccccn2)CC1
InChIKey: AMHVISILGFPWNE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.47, ALogP 0.77, HBA 6, HBD 1, PSA 82.61, QED 0.85
Compound (SMILES): CC(=O)CSc1ncnc2sc3c(c12)CCC(C)C3
InChIKey: ATCMZEYXQHBDNM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.43, ALogP 3.5, HBA 5, HBD 0, PSA 42.85, QED 0.64
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc(OC(F)F)c(Cl)c2)cc1F
InChIKey: IVGAKCJRQCSVHT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.79, ALogP 5.42, HBA 2, HBD 2, PSA 33.62, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccc(Br)cc1
InChIKey: MIAXAKPUEPKLPU-HNNXBMFYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.25, ALogP 3.37, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: ALFMTFUIVUKCCM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.32, ALogP 3.17, HBA 4, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: UTYYWKJUOSJCDE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.38, ALogP 3.81, HBA 4, HBD 0, PSA 63.41, QED 0.52
Compound (SMILES): CC1CCN(C(=S)NC(=O)c2cccs2)CC1
InChIKey: PAXDYIXKAQKWHO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.41, ALogP 2.49, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): c1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1
InChIKey: RVWAKGRFWFNZQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.31, ALogP 3.02, HBA 6, HBD 1, PSA 68.77, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1
InChIKey: QZGMYCFITBDQMF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.35, ALogP 3.47, HBA 6, HBD 0, PSA 97.13, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CC(c2cc(OC)c(OC)c(OC)c2)N2Cc3ccccc3C2=O)c1
InChIKey: LVPOZFFTUSALEU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.57, ALogP 4.62, HBA 7, HBD 1, PSA 103.4, QED 0.39
Compound (SMILES): O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(Cc2ccccc2)CC1
InChIKey: MUXLAABGWKQDJD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.5, ALogP 2.87, HBA 6, HBD 0, PSA 57.92, QED 0.53
Compound (SMILES): S=C(NCc1ccco1)Nc1cccc(Cl)c1Cl
InChIKey: FFJZJGQTTHKUOO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.2, ALogP 4.07, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): COc1nc(NCc2cccnc2)nc(NC2CCCCC2)n1
InChIKey: WNFUAZRMXKLYNR-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 314.39, ALogP 2.63, HBA 7, HBD 2, PSA 84.85, QED 0.85
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21
InChIKey: SWDBQUDTTKRCFH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.58, ALogP 4.77, HBA 6, HBD 0, PSA 68.61, QED 0.52
Compound (SMILES): CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1
InChIKey: GPHHJHUXERLRCY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 236.19, ALogP 1.94, HBA 5, HBD 1, PSA 114.96, QED 0.65
Compound (SMILES): COC(=O)/C=C/c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccco1
InChIKey: FKLWSMLYPGANJI-BUHFOSPRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.48, ALogP 3.86, HBA 5, HBD 0, PSA 76.82, QED 0.42
Compound (SMILES): CCC(C)N1C(=O)N(C)C2NC(=O)NC21
InChIKey: WDOSPSOAVFMXBH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.25, ALogP 0.12, HBA 2, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): COc1ccc(COC2OC[C@]3(C)[C@H]4C5=C(CN3C(=O)OC(C)(C)C)[C@H](C)C(CO)C(CO)C5CC[C@@H]24)cc1
InChIKey: IZTJVPYHINSTBW-LEGFIXJHSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 543.7, ALogP 4.38, HBA 7, HBD 2, PSA 97.69, QED 0.51
Compound (SMILES): CC1CN(Cc2cc(O)nc(C3CC3)n2)CC(C)O1
InChIKey: PJFOHVSMNGRUHW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.34, ALogP 1.67, HBA 5, HBD 1, PSA 58.48, QED 0.9
Compound (SMILES): CC(C)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: SPXWQGBUBCCOSA-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 367.45, ALogP 1.96, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): CCc1nc(C)cn1S(=O)(=O)c1cc(Cl)c(OC)cc1Cl
InChIKey: URXHTZDMAZVXAP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.24, ALogP 3.31, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c(C=O)c(=O)n2c1
InChIKey: YTWBZFMOWAOPON-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 348.41, ALogP 2.14, HBA 6, HBD 0, PSA 57.92, QED 0.68
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)NC2CCC(C)CC2)c2ccccc2n1
InChIKey: QKVWESJSFNFLQZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.5, ALogP 5.6, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): CCCn1c(=O)c(C(=O)NCCCc2ccccc2)c(O)c2ccccc21
InChIKey: WHTNPDXRRGBDOM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.45, ALogP 3.48, HBA 4, HBD 2, PSA 71.33, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)c1
InChIKey: LYVBTRFCLCZYGZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.48, ALogP 5.08, HBA 4, HBD 2, PSA 74.58, QED 0.62
Compound (SMILES): Cc1cc(C)n2cc(CSc3nnc(N)s3)nc2n1
InChIKey: RTMKDBJJKRGOIO-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 292.39, ALogP 2.07, HBA 8, HBD 1, PSA 81.99, QED 0.74
Compound (SMILES): O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1.[Na+].[Na+]
InChIKey: OIQPTROHQCGFEF-QIKYXUGXSA-L
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 408.41, ALogP 3.45, HBA 7, HBD 3, PSA 153.69, QED 0.44
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1
InChIKey: MHIAAQAOFQMLHH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.57, ALogP 3.36, HBA 9, HBD 1, PSA 98.42, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)NCCCNc2ccccc2[N+](=O)[O-])cc1
InChIKey: LWWRHNRDUVXSPC-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 = 25233.07 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 3.14, HBA 4, HBD 2, PSA 84.27, QED 0.47
Compound (SMILES): CCCOc1ccc2nc(NC(=O)OC)sc2c1
InChIKey: HLLICFJUWSZHRJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.32, ALogP 3.26, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CCOc1ccc(C(=O)c2ccc(OC)c(O)c2O)cc1
InChIKey: NTAHJPYHXKMYBL-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.3, ALogP 2.74, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: XQTBSEYJZANZKI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.39, ALogP 3.43, HBA 4, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cccc(C)c3nc2O)cc1
InChIKey: WMGBSVHUSLORKX-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 433.6, ALogP 6.02, HBA 4, HBD 2, PSA 48.39, QED 0.38
Compound (SMILES): CN=C(S)N(CCO)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: KDWOAIHUASCOQN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.41, ALogP 1.42, HBA 6, HBD 3, PSA 87.41, QED 0.44
Compound (SMILES): NC(=O)C1CCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)CC1
InChIKey: HSCWIFFQRBLLEW-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 403.48, ALogP 2.25, HBA 3, HBD 1, PSA 83.71, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cccc(Oc2ccccc2)c1
InChIKey: IQKCIZBXKUTYMD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.44, ALogP 4.57, HBA 4, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2sccc2C#N)C1=O
InChIKey: OKJKGDJPPVHCQA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.41, ALogP 1.21, HBA 7, HBD 2, PSA 128.6, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)c1
InChIKey: DFTUVZXTEKLVBN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.61, ALogP 5.91, HBA 5, HBD 2, PSA 71.09, QED 0.32
Compound (SMILES): C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
InChIKey: WLEPRPCNRQRIHD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.53, ALogP 3.96, HBA 5, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccc(Br)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: LSOMYPQPFVPSQN-JHBZDSIHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 608.45, ALogP 3.16, HBA 9, HBD 0, PSA 114.81, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCO4)cc1
InChIKey: DJRHFRRCSURBKG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 494.5, ALogP 3.65, HBA 7, HBD 1, PSA 103.7, QED 0.43
Compound (SMILES): COc1ccc2[nH]c(CN3CCN(CC=C(C)C)C(CCO)C3)c(C)c2c1
InChIKey: PSOUVZMYISHQPR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.53, ALogP 3.32, HBA 4, HBD 2, PSA 51.73, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)no1
InChIKey: ZTTBMJFGNVFXSK-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 423.26, ALogP 3.64, HBA 7, HBD 1, PSA 99.25, QED 0.61
Compound (SMILES): CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: JBQIHOASDQXPJU-GSLIJJQTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 528.61, ALogP 3.6, HBA 4, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): COc1ccccc1OCCSc1nc2ccccc2n1CC(N)=O
InChIKey: MZMWQPOICKRIND-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 357.44, ALogP 2.7, HBA 6, HBD 1, PSA 79.37, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: UPDHHXUNXOCMQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.36, ALogP 3.32, HBA 6, HBD 2, PSA 92.93, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: KFCUNBINSMDUMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.32, ALogP 3.35, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COCC(C)NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIKey: FUOBBOVSRPOHSW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 277.28, ALogP 1.84, HBA 4, HBD 2, PSA 97.26, QED 0.64
Compound (SMILES): COc1ccc(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIKey: CFGKKLYGXDEMDG-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 339.39, ALogP 2.79, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)c1
InChIKey: XTLLPESZRRCQGN-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 499.52, ALogP 2.02, HBA 10, HBD 1, PSA 119.25, QED 0.48
Compound (SMILES): Cc1cc(=O)c2c(O)cc(O)c(C)c2o1
InChIKey: XSSGQRFNGHRFBC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 206.2, ALogP 1.82, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): COCCNC(=O)COc1ccccc1C
InChIKey: UOTRTRKEJVWESH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 223.27, ALogP 1.14, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C)c1
InChIKey: AGZMYNGKPKRHLG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.92, ALogP 2.97, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Oc2ccccc2)cc1
InChIKey: GFPBQFJXNMDZEP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 4.97, HBA 3, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1
InChIKey: QTHCFKOYCKXOEE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 324.41, ALogP 3.21, HBA 5, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c(OC)c1
InChIKey: ZDTCYZIXGXRFNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.36, ALogP 2.41, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314
InChIKey: WIYUZYBFCWCCQJ-JTMVAAEOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): Nc1nc2n(c1C(=O)c1ccccc1)CCC2
InChIKey: VVEDXIBGXSGGQF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 227.27, ALogP 1.64, HBA 4, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)Nc1cccc(Br)c1
InChIKey: SYOKJUFJPXSYSF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.32, ALogP 3.39, HBA 3, HBD 2, PSA 47.61, QED 0.8
Compound (SMILES): COC(=O)Nc1nc2c(s1)CCCC2
InChIKey: BVHKSGGEXFPRRZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 212.27, ALogP 2.2, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): S=C(NCc1ccco1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: TXEXBOAJEANLAF-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 384.33, ALogP 3.78, HBA 3, HBD 1, PSA 31.65, QED 0.81
Compound (SMILES): COc1cccc(/C=C/c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)c1
InChIKey: MGHDPTVMQUHBHY-AATRIKPKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.39, ALogP 2.43, HBA 6, HBD 1, PSA 105.38, QED 0.89
Compound (SMILES): Cc1cccc(SC2CCN(Cc3nc(CC4CC4)no3)CC2)c1
InChIKey: SVMXBJCQOWHJDO-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 343.5, ALogP 4.09, HBA 5, HBD 0, PSA 42.16, QED 0.79
Compound (SMILES): CCCCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: PUGLKUBBFMMEFJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.51, ALogP 4.2, HBA 6, HBD 0, PSA 94.31, QED 0.55
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCCN3CCCc4ccccc43)no2)c(Cl)c1
InChIKey: XQFMJGQOZLEDTP-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 441.92, ALogP 4.1, HBA 6, HBD 1, PSA 76.83, QED 0.57
Compound (SMILES): O=C(NC1=NCCS1)Nc1ccccc1
InChIKey: OMBKPYVPESRSDE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.28, ALogP 1.91, HBA 3, HBD 2, PSA 53.49, QED 0.76
Compound (SMILES): O=c1cc(O)sc(-c2ccccc2)n1
InChIKey: BMKLOJBWXMRWRE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.24, ALogP 1.88, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: GWPRPOLWEAWRTQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.44, ALogP 4.44, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCOCC4)nc3n(C3CC3)c2=O)c2ccccc21
InChIKey: YHMUPKAMQAHKPT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.46, ALogP 2.52, HBA 8, HBD 0, PSA 78.07, QED 0.52
Compound (SMILES): CC1CN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC(C)O1
InChIKey: GBKBOHWRHBYFPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.45, ALogP 3.38, HBA 7, HBD 0, PSA 85.78, QED 0.68
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccoc3C)n2)cc1
InChIKey: ITGRZOCGJSVHLP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.37, ALogP 3.97, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): O=C(CSc1[nH]cnc2ncnc1-2)N1CCOCC1
InChIKey: SKJBAPLAPXJGJG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.33, ALogP 0.26, HBA 6, HBD 1, PSA 84, QED 0.64
Compound (SMILES): CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: FGSMNVWSQOWNBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.62, ALogP 1.76, HBA 6, HBD 1, PSA 110.58, QED 0.67
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1
InChIKey: VDADFPWGIVKDSN-ZZAQZTKVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 611.19, ALogP 8.88, HBA 4, HBD 0, PSA 42.43, QED 0.14
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1
InChIKey: SIDHMUNGILKSGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.45, ALogP 3.38, HBA 6, HBD 0, PSA 54.63, QED 0.69
Compound (SMILES): O=C(NCC1CCCN(C(=O)c2cccnc2)C1)c1ccc(-c2ccccc2)cc1
InChIKey: NZEFZOVTWHIJPE-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 399.49, ALogP 4.03, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): O=C(Nc1cccnc1)Nc1cccc(F)c1
InChIKey: WFOGJKJRUKGBDO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response of Retigabine-insensitive compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287]
Measurement: EC50  6280 nM (pChEMBL 5.202000141143799)
Descriptors: MW 231.23, ALogP 2.86, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CC=C(c2ccccc2)CC1
InChIKey: LSIACABSACQTKJ-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 328.42, ALogP 5.16, HBA 1, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CN1C(=O)C(=CNN2CCOCC2)C(=O)N(C)C1=S
InChIKey: PDKUGGAKMTZONH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.34, ALogP -1.08, HBA 6, HBD 1, PSA 65.12, QED 0.4
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)Nc1cc(F)ccc1F
InChIKey: FGVSUYNDQDKAIA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.33, ALogP 3.17, HBA 4, HBD 1, PSA 55.51, QED 0.62
Compound (SMILES): CCCNC(=O)C1CN(S(=O)(=O)c2ccc(Cl)s2)c2ccccc2O1
InChIKey: SHIXMCIMEHKCQQ-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 400.91, ALogP 2.88, HBA 5, HBD 1, PSA 75.71, QED 0.84