lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)CC(=O)Nc3ccccc3)o2)cc1
InChIKey: OQGCIWOTXMJEAV-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 397.46, ALogP 3.65, HBA 7, HBD 1, PSA 94.32, QED 0.43
Compound (SMILES): CCOC(=O)c1c(NC(S)=NCCc2ccccc2)sc2c1CC(C(C)C)OC2
InChIKey: IDSHCXZAECMYSX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.61, ALogP 4.96, HBA 5, HBD 2, PSA 59.92, QED 0.28
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: VBLSKDCBYBLTKM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.57, ALogP 4.81, HBA 7, HBD 2, PSA 113.94, QED 0.36
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC2)c1O
InChIKey: VGCCUZWMJVFRNG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.52, ALogP 3.36, HBA 7, HBD 1, PSA 74.74, QED 0.53
Compound (SMILES): O=[N+]([O-])c1c(NCCO)cc(Sc2nc3ccccc3s2)c2nonc12
InChIKey: PPYQSLDCNMIKJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.42, ALogP 3.3, HBA 10, HBD 2, PSA 127.21, QED 0.38
Compound (SMILES): COc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1
InChIKey: LIMYWNLUDQCDKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.41, ALogP 3.08, HBA 7, HBD 2, PSA 77.99, QED 0.77
Compound (SMILES): COc1ccc(N=Nc2nc3cc(Br)c(Br)cc3n2C)c(OC)c1
InChIKey: GEPLYSVALNSRPV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.12, ALogP 5.53, HBA 6, HBD 0, PSA 61, QED 0.49
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc(O)cc12
InChIKey: LYPCGXKCQDYTFV-ZETCQYMHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1
InChIKey: IDHAIKDVWKRVPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 320.4, ALogP 2.72, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): COCCN(CCOC)c1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: UKYWOZAJYILAQQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 2.77, HBA 6, HBD 0, PSA 62.79, QED 0.66
Compound (SMILES): O=C(O)c1ccc(Cl)c2c1C1C=CCC1C(c1ccccn1)N2
InChIKey: UOOMRAKLNOZSDI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.78, ALogP 4.26, HBA 3, HBD 2, PSA 62.22, QED 0.81
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIKey: OFOGKCYSAVPKFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 426.33, ALogP 4.34, HBA 5, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): CC(=O)NN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S
InChIKey: JLWRLSPZJRCNQH-JYRVWZFOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.44, ALogP 3.06, HBA 4, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1
InChIKey: JXQXXCHEVVHQBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.5, ALogP 4.8, HBA 2, HBD 2, PSA 48.13, QED 0.5
Compound (SMILES): C=CCN1C=C/C(=C/c2ccc3cc(C)ccc3[n+]2CC)c2ccccc21.[Br-]
InChIKey: VXYFPYMQQKZVBE-UHFFFAOYSA-M
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.49, ALogP 5.52, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): CSc1cnn(Cc2ccccc2)c(=O)c1SCc1ccccc1
InChIKey: VRTJUWSFRBTWLQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.5, ALogP 4.31, HBA 5, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COC(=O)CN1C(=O)N/C(=C/c2ccc(C)o2)C1=O
InChIKey: FEFRFLGLGVDLOL-WEVVVXLNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.24, ALogP 0.65, HBA 5, HBD 1, PSA 88.85, QED 0.49
Compound (SMILES): O=C(Nc1cnc2sccn2c1=O)c1ccccc1Cl
InChIKey: ZZZDEKSRJRMEHB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.75, ALogP 2.66, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): COc1ccccc1CNCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: JFNQPYACHVDAKM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.46, ALogP 3.95, HBA 4, HBD 2, PSA 46.42, QED 0.52
Compound (SMILES): CC(OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC(C)(C)C
InChIKey: FNOVVUGJFRISRG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.51, ALogP 2.25, HBA 7, HBD 3, PSA 123.41, QED 0.66
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1Cl
InChIKey: BPJWQGNYCMLEST-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.29, ALogP 4.23, HBA 5, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): CC1CCc2nc(NC(=O)c3ccco3)sc2C1
InChIKey: SOZLXNBXSKYFRJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 262.33, ALogP 3.11, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZWHGWVPWIBDREY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.64, ALogP 4.84, HBA 4, HBD 2, PSA 78.51, QED 0.33
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O
InChIKey: KDIIQZAHDUSVDR-XVNBXDOJSA-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 413.1, ALogP 4.89, HBA 3, HBD 1, PSA 49.66, QED 0.58
Compound (SMILES): COc1ccc2nc(Nc3ccccc3)sc2c1
InChIKey: WFUYZYIHKRUKFV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.33, ALogP 4.05, HBA 4, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): OCCn1c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2ccc(Cl)cc21
InChIKey: QKWLAUMHEQQTQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.94, ALogP 4.82, HBA 8, HBD 1, PSA 81.9, QED 0.36
Compound (SMILES): O=C1NCCCC2c3cc(O)c4ccccc4c3OC12N1CCCCC1
InChIKey: NNNYZVJYKZYKOE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 13599.64 nM (pChEMBL 4.869999885559082)
Descriptors: MW 352.43, ALogP 3.11, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): O=C1/C(=C/C=C/c2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: YIUMXULORVBWLL-SPGDJUBISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.48, ALogP 2.93, HBA 6, HBD 1, PSA 79.62, QED 0.62
Compound (SMILES): c1csc(-c2csc3nc(CN4CCOCC4)nc(NCc4ccc5c(c4)OCO5)c23)c1
InChIKey: VYHPGJDPDZATLD-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 466.59, ALogP 4.59, HBA 9, HBD 1, PSA 68.74, QED 0.45
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)N(CC(=O)OC)C2=S)cc1
InChIKey: AFIFBGJPRPVFJU-WQRHYEAKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 486.55, ALogP 3.26, HBA 8, HBD 0, PSA 86.77, QED 0.3
Compound (SMILES): COc1ccc(CNc2nc(-c3cccc(C#N)c3)nc3ccccc23)c(OC)c1
InChIKey: REYYWBTXCRJPAL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.45, ALogP 4.8, HBA 6, HBD 1, PSA 80.06, QED 0.5
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)ccc1O
InChIKey: DYMWDFDNPDHJPE-ACAGNQJTSA-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 461.87, ALogP 4.7, HBA 7, HBD 2, PSA 74.69, QED 0.5
Compound (SMILES): S=C(NCc1ccccn1)Nc1ccc(Br)cc1Cl
InChIKey: GQOJNANEHBJQSV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 356.68, ALogP 3.98, HBA 2, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): Cc1sc2nc(CN3CCN(c4ccc(O)cc4)CC3)nc(O)c2c1C
InChIKey: UELQJCPMPHBXMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.48, ALogP 3.04, HBA 7, HBD 2, PSA 72.72, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: ZBAWXYZNUKKOKU-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 290.39, ALogP 2.86, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: KSVFYQHAVVMFSC-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 260.3, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc2c1CCCCC2
InChIKey: LCERXWIRJHYLSX-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 445.34, ALogP 4.74, HBA 6, HBD 1, PSA 83.85, QED 0.59
Compound (SMILES): CCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: LNKQASMLFLUOQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.48, ALogP 2.75, HBA 6, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): C[C@@H](C(=O)Nc1nc(-c2ccccn2)cs1)N1C(=O)C2CCCCC2C1=O
InChIKey: NDQHTLIFUJVWEW-HIFPTAJRSA-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 384.46, ALogP 2.71, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(N2N=C(C)C(N=Nc3ccccc3)C2=O)cc1
InChIKey: CWPUTESRMBVLGF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.37, ALogP 3.52, HBA 5, HBD 1, PSA 86.49, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1ccccc1OC
InChIKey: UZBLKLZSJHOPQS-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71412 nM (pChEMBL 4.145999908447266)
Descriptors: MW 414.46, ALogP 5.38, HBA 5, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O
InChIKey: NWYOXTXLCOKUMR-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 247.64, ALogP 2.48, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1ccccc1OC
InChIKey: UZBLKLZSJHOPQS-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71412 nM (pChEMBL 4.145999908447266)
Descriptors: MW 414.46, ALogP 5.38, HBA 5, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccc(C)o4)cc23)c1
InChIKey: CBQLMWQJUJKGQS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.46, ALogP 4.14, HBA 6, HBD 1, PSA 69.29, QED 0.56
Compound (SMILES): O=c1ccc2[n+]([O-])c3ccc([O-])cc3oc-2c1.[Na+]
InChIKey: IVGPGQSSDLDOLH-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 229.19, ALogP 1.24, HBA 4, HBD 1, PSA 77.38, QED 0.36
Compound (SMILES): N#Cc1ccc(C2NC(c3ccccc3)=NO2)cc1
InChIKey: BJFXICTTWGARCG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 249.27, ALogP 2.54, HBA 4, HBD 1, PSA 57.41, QED 0.89
Compound (SMILES): Cc1cc(OC(=O)c2cccs2)ccc1C(C)C
InChIKey: NYGRGABSUKAOHA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 260.36, ALogP 4.4, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1OC
InChIKey: RJYUMDGHODAPDM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.53, ALogP 3.13, HBA 5, HBD 0, PSA 45.25, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc2nc(O)cnc2c1
InChIKey: OEAOPCQDVJKMQC-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 191.15, ALogP 1.24, HBA 5, HBD 1, PSA 89.15, QED 0.54
Compound (SMILES): Cc1ccc2[nH]c(=O)c(=NNc3ccccc3)cnc2c1
InChIKey: AUGULEYODXXYMM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.31, ALogP 2.16, HBA 4, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): CCCCCc1nnc(NC(=O)Cc2cccs2)s1
InChIKey: XEVBHUZWDDQBDC-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 295.43, ALogP 3.51, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC/C(NNC(=O)c1ccccc1O)=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: VOWPDTFPKUBQOJ-PEZBUJJGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.44, ALogP 1.7, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1nc2ccccc2s1
InChIKey: IZWXAFIGAQLOIG-ACCUITESSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.87, ALogP 5.76, HBA 5, HBD 1, PSA 78.92, QED 0.35
Compound (SMILES): CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1
InChIKey: UGLJUNYHYBZBAO-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 320.44, ALogP 2.8, HBA 4, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: IJOUNEKMVDGTBS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.27, ALogP 2.21, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): COc1cc(NC(=O)c2cccnc2SC)cc(OC)c1OC
InChIKey: LVFHNJNALHLGMW-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 334.4, ALogP 3.08, HBA 6, HBD 1, PSA 69.68, QED 0.82
Compound (SMILES): O=C(NCc1ccco1)C1CC(=O)N(c2ccc(O)cc2)C1
InChIKey: WCOXKAHNFGKKNS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.31, ALogP 1.65, HBA 4, HBD 2, PSA 82.78, QED 0.9
Compound (SMILES): Cc1cc(C)cc(N2C(=O)C3CC=CCC3C2=O)c1
InChIKey: RTTLUHIUZQOUBN-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 255.32, ALogP 2.76, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): CNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1
InChIKey: OMJYEQMHPIZULC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.34, ALogP 1.74, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): N#Cc1ccc2ccn(CC(=O)N3CCCc4ccccc43)c2c1
InChIKey: MRIOARXGTWUECS-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 315.38, ALogP 3.49, HBA 3, HBD 0, PSA 49.03, QED 0.73
Compound (SMILES): CN(C)C(=O)CSc1n[nH]c(-c2ccco2)n1
InChIKey: IKTWZFKZGMSZTK-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.3, ALogP 1.25, HBA 5, HBD 1, PSA 75.02, QED 0.83
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccc2c(c1)OCCO2
InChIKey: PBNQCIAKDJIDJL-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 393.42, ALogP 3.88, HBA 7, HBD 1, PSA 86.48, QED 0.42
Compound (SMILES): Cc1nc(NC(=O)c2oc3ccccc3c2C)sc1C(=O)N(C)C
InChIKey: RPACRJMCMQBJNM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.41, ALogP 3.46, HBA 5, HBD 1, PSA 75.44, QED 0.79
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1
InChIKey: DIHZKRBQLXMJPE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.4, ALogP 2.42, HBA 4, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): Cc1cc(CNC(=O)Cc2ccccc2F)c2ccccc2n1
InChIKey: BZBHBCHUNBPGFZ-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 308.36, ALogP 3.54, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCN=C(S)NNC(=O)c1csc(CC)c1
InChIKey: IEIMGFBDHWFJPR-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 257.38, ALogP 1.85, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(CC)c1C
InChIKey: XHNGXMLBSPEHPX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 2.05, HBA 9, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCC(C)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12
InChIKey: FTVYRCZXARVOJP-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 = 19021.37 nM (pChEMBL 4.71999979019165)
Descriptors: MW 435.6, ALogP 4.2, HBA 6, HBD 0, PSA 52.57, QED 0.62
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1nnc(SCc2ccccc2)o1
InChIKey: FNEIHUIAIGPHKK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.43, ALogP 4.74, HBA 4, HBD 1, PSA 54.71, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccco1
InChIKey: PPEYMUCFDGYDDW-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 312.37, ALogP 3.59, HBA 3, HBD 2, PSA 71.34, QED 0.91
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCC1CCCO1
InChIKey: QJXMAJZNEKVZGC-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 419.53, ALogP 1.99, HBA 8, HBD 2, PSA 93.45, QED 0.45
Compound (SMILES): Cc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c([N+](=O)[O-])n1
InChIKey: GVRLWOTVBNXXKJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 359.35, ALogP 4.1, HBA 7, HBD 0, PSA 103.93, QED 0.4
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2ccccc2)c(C)c1
InChIKey: NSQXUPSORXAAKZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.38, ALogP 3.84, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2ccc(C)n2)c2ccccc12
InChIKey: SGPLXKCZFYHZJO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.38, ALogP 2.98, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): COc1ccc(C(OCC(O)CNCCc2ccccc2)c2ccc(OC)cc2)cc1.O=C(O)C(=O)O
InChIKey: IRLBOPMCFMURNJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.54, ALogP 4, HBA 5, HBD 2, PSA 59.95, QED 0.43
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ncc(Cl)cc1Cl
InChIKey: PYKKUVWFBVHGLR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.24, ALogP 4.03, HBA 6, HBD 2, PSA 110.53, QED 0.57
Compound (SMILES): COc1cc(NC(=O)N[C@H](C(=O)O)C(C)C)cc(OC)c1
InChIKey: UABVIIYAFUUJJO-LBPRGKRZSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 296.32, ALogP 1.93, HBA 4, HBD 3, PSA 96.89, QED 0.75
Compound (SMILES): Cc1ccc(C)c(Nc2nc(N)c3ccccc3n2)c1.Cl
InChIKey: IUZRUTRTVFFDBP-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 264.33, ALogP 3.57, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: BQKAWTXHTHGFNQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.54, ALogP 3.14, HBA 6, HBD 0, PSA 62.62, QED 0.61
Compound (SMILES): COCCNC(=O)Cn1cc(C(=S)N2CCOCC2)c2ccccc21
InChIKey: GTKZVBOHCQTTRP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.47, ALogP 1.41, HBA 5, HBD 1, PSA 55.73, QED 0.62
Compound (SMILES): COc1ccc(-n2cc(CNCc3cnc4ccccn34)c(-c3cccc(F)c3)n2)cc1
InChIKey: GGZDTMJIOIARGX-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 427.48, ALogP 4.62, HBA 6, HBD 1, PSA 56.38, QED 0.41
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: ZVMLXBLSHLMJAM-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 424.41, ALogP 3.39, HBA 8, HBD 1, PSA 109.12, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: UJPJHBBPRHNOEU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 416.46, ALogP 2.57, HBA 7, HBD 2, PSA 105.97, QED 0.44
Compound (SMILES): O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: XROUJBLMKOJDOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.49, ALogP 2.13, HBA 7, HBD 1, PSA 105.15, QED 0.72
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1
InChIKey: VYCALUQCELXDRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.52, ALogP 2.92, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): CN(C)C(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2
InChIKey: RTHHCOVQKHVRBX-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 302.38, ALogP 3.7, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)CC(C)(C)C)c1
InChIKey: KPSNHPWCIBNKPE-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 292.4, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)NCc1ccco1
InChIKey: IBHYHGZEAOIQGJ-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 386.43, ALogP 3.02, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)c3cccc(OC)c3)C2)c1C
InChIKey: OFMOFMWSAUQBBQ-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 412.49, ALogP 3.55, HBA 5, HBD 1, PSA 88.7, QED 0.58
Compound (SMILES): CC1=C(n2nnc([N+](=O)[O-])n2)C(c2cccnc2)C(C#N)=C(N)O1
InChIKey: XUOGZDUYWLQACW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 326.28, ALogP 0.67, HBA 10, HBD 1, PSA 158.67, QED 0.63
Compound (SMILES): CSc1ccccc1C(=O)Nc1cccc(C)c1
InChIKey: JEMCBSCZIZTMFF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 257.36, ALogP 3.97, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)NC1CC1
InChIKey: BONIXBBISQNNSJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 465.39, ALogP 1.67, HBA 6, HBD 2, PSA 101.57, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(CC(=O)O)cc2)cc1
InChIKey: YUDOGWMGLHTNJW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.31, ALogP 2.97, HBA 3, HBD 3, PSA 87.66, QED 0.79