lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1[N+]1=C2SCCN2C(O)(c2ccccc2)C1.[Br-]
InChIKey: LJXJPKAUJPRWIS-UHFFFAOYSA-M
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 311.43, ALogP 2.9, HBA 3, HBD 1, PSA 26.48, QED 0.86
Compound (SMILES): O=C1C2CCCN2C(c2ccncc2)N1c1ccc(Cl)c(Cl)c1
InChIKey: DYCDZHBMUFVLST-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 348.23, ALogP 3.9, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): Cc1cccnc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: VHMVKECXXZUZEI-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 407.92, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): NC(=O)c1ccc(NC(S)=NCc2ccco2)cc1
InChIKey: BDXKIAHSGCFSPQ-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 275.33, ALogP 2.28, HBA 3, HBD 3, PSA 80.62, QED 0.45
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)c2C)cc1
InChIKey: UQVQEZWIVRRPDG-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.6, ALogP 3.23, HBA 6, HBD 0, PSA 85.68, QED 0.59
Compound (SMILES): COC(=O)c1cnc(SCc2ccc(Cl)cc2)n1C
InChIKey: QQUKBTKONLUXIU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.78, ALogP 3.15, HBA 5, HBD 0, PSA 44.12, QED 0.64
Compound (SMILES): CC(=O)Oc1ccc2c(C)c(CC(C)O)c(=O)oc2c1
InChIKey: MZOINBOXULCRCF-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 276.29, ALogP 1.95, HBA 5, HBD 1, PSA 76.74, QED 0.53
Compound (SMILES): Cc1ccc(SCCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: YHZKTFAVCZKVIM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.43, ALogP 3.2, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: RDLNHGDVBVBCEK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.56, ALogP 1.18, HBA 5, HBD 2, PSA 112.81, QED 0.66
Compound (SMILES): O=S(=O)(NCc1c(Cl)cccc1Oc1ccccc1)c1ccccc1
InChIKey: LHJRUEQDLZJWMQ-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 373.86, ALogP 4.61, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2cccc(SC)c2)cc1
InChIKey: BHINIAVOJOVTLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.44, ALogP 4.21, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): Cc1cc(OCC(=O)N(C)c2ccccc2)cc2c1C(=O)CC(C)(C)O2
InChIKey: CZNWJRYCWQHFNA-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 353.42, ALogP 3.78, HBA 4, HBD 0, PSA 55.84, QED 0.84
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(F)cc2)o1
InChIKey: DOOKBBJPMKYNIH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.33, ALogP 2.46, HBA 6, HBD 1, PSA 86.48, QED 0.76
Compound (SMILES): CN=C(S)NNC(=O)c1sccc1OCc1cccc(C(F)(F)F)c1
InChIKey: FGFQTLDILPRZDZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.42, ALogP 3.5, HBA 4, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)o2)c1
InChIKey: IDHYHXADOSYRIZ-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 349.46, ALogP 3.48, HBA 6, HBD 0, PSA 68.46, QED 0.71
Compound (SMILES): CNc1oc(C)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: ZQBTWAOAGZHBAT-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 266.32, ALogP 2.17, HBA 5, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): Cc1cccc(C)c1N1CCN(C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIKey: AHRRJYCTHQNFIJ-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 367.45, ALogP 3.43, HBA 4, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1O
InChIKey: XPHUGXBOPLSGQO-LCJGLDDCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.43, ALogP 3.71, HBA 5, HBD 2, PSA 85.98, QED 0.8
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C(C)C)cc2)s1
InChIKey: YEPCABPOALORCV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.47, ALogP 4.35, HBA 7, HBD 1, PSA 96.53, QED 0.63
Compound (SMILES): Cc1cccc2cc(COC(=O)c3ccco3)c(O)nc12
InChIKey: RUOHHTVBWPDBEC-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 283.28, ALogP 3.2, HBA 5, HBD 1, PSA 72.56, QED 0.75
Compound (SMILES): CCc1cc(C(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c2ccccc2n1
InChIKey: XELOJBOAXDYZJW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.37, ALogP 4.82, HBA 6, HBD 2, PSA 133.84, QED 0.29
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)c(C)sc21
InChIKey: ARJKRPJGAGGUSD-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 477.54, ALogP 3.32, HBA 8, HBD 1, PSA 99.4, QED 0.43
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)o1
InChIKey: HVLIAJWUZOGTRI-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.61, ALogP 6.14, HBA 3, HBD 2, PSA 78.34, QED 0.33
Compound (SMILES): O=C(NNC(=S)NC(=O)c1cccs1)c1ccc(O)cc1
InChIKey: WOYGPOJNRRXKKS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 1.4, HBA 5, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): Cc1ccc(-n2nccc2-c2cc(Cl)sc2Cl)cc1
InChIKey: VWUWSESNZORTFK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 309.22, ALogP 5.22, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(S(=O)(=O)N(C)C)CC3)nc3ccccc23)cc1
InChIKey: HTYZDMVFNIFKHR-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 442.55, ALogP 2.31, HBA 7, HBD 1, PSA 90.9, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(N)=O)cc1OC
InChIKey: QINWAUIKVPNXBS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.37, ALogP 1.6, HBA 5, HBD 2, PSA 107.72, QED 0.83
Compound (SMILES): CCOc1ccc(N2CSC3=C(C#N)C(c4ccccc4Cl)CC(=O)N3C2)cc1
InChIKey: NHRWFZXWMCOFCE-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 425.94, ALogP 4.96, HBA 5, HBD 0, PSA 56.57, QED 0.69
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: HJTRMEGUGUEQFJ-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 416.46, ALogP 3.11, HBA 6, HBD 1, PSA 105.92, QED 0.62
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2)N1CCOCC1
InChIKey: FNBPHQSNZYZAHC-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 448.52, ALogP 4.61, HBA 4, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)cc2)=NO1
InChIKey: GAWQMYDQKUFGDW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.75, ALogP 3.2, HBA 5, HBD 1, PSA 69.15, QED 0.93
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1
InChIKey: MJUACEVUAHVMSU-KEIKIJCYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.54, ALogP 2.86, HBA 7, HBD 2, PSA 157.23, QED 0.24
Compound (SMILES): Cc1cccc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)n1
InChIKey: HQFXSNDJXGVPFI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.4, ALogP 4.19, HBA 4, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): COc1cccc(-n2c(SCC(N)=O)nnc2-c2ccco2)c1
InChIKey: WNCXCNZQDZMWGW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 22110 nM (pChEMBL 4.659999847412109)
Descriptors: MW 330.37, ALogP 2.11, HBA 7, HBD 1, PSA 96.17, QED 0.7
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1ccncc1
InChIKey: KKJGZEGSPHAEDS-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 282.3, ALogP 2.08, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): Cc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1C
InChIKey: ICZZTNOOMSQNCH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.78, ALogP 5.21, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): O=C1c2cccc3cccc(c23)N1Cc1ccc(F)cc1
InChIKey: BVBDVJKNARJWII-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 277.3, ALogP 4.14, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): COc1ccccc1-c1c(C#N)c(N)nc2c1CCC2
InChIKey: OWKAZQGTIQNUQH-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 265.32, ALogP 2.7, HBA 4, HBD 1, PSA 71.93, QED 0.91
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(S)=Nc2ccccc2)o1
InChIKey: NRMHIDNCTRDDRQ-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 361.47, ALogP 5.36, HBA 3, HBD 1, PSA 41.1, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(CNCCC2(C(C)C)CCOC(C)(C)C2)cc1
InChIKey: YFODDWIUJODQNJ-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 347.54, ALogP 5.18, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc([N+](=O)[O-])o1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: RXEUGJAYNMHBLV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.43, ALogP 3.12, HBA 9, HBD 0, PSA 111.18, QED 0.42
Compound (SMILES): CCCCOc1ccc(Br)cc1CSC(=N)N.Cl
InChIKey: NYQAXPMQTCNSFM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.25, ALogP 3.75, HBA 3, HBD 2, PSA 59.1, QED 0.48
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)s1
InChIKey: QCNQNXBDLDTGKB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.48, ALogP 2.38, HBA 6, HBD 1, PSA 92.26, QED 0.81
Compound (SMILES): CC1CCCC(C)N1C(=O)C1CC(c2ccc(F)cc2)=NO1
InChIKey: OFYBDLTYCPMVLC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 3.11, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): S=C(NCc1ccccc1)NC1CCCCC1
InChIKey: WUJPBZFYSNBQRH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.4, ALogP 2.98, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): COc1c(CC=C(C)C)cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1CC=C(C)C
InChIKey: JHEBMTRMMJXPTM-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 7540 nM (pChEMBL 5.123000144958496)
Descriptors: MW 422.52, ALogP 5.83, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): O=C(CSCC(=O)N1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc(Cl)s2)cs1
InChIKey: LYZCCMKKQPCMFH-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 493.08, ALogP 4.55, HBA 7, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)C(=O)N1CCOCC1
InChIKey: VGNQKPQRTYFLBG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.4, ALogP 1.47, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3NC(C)(c3ccc(C)o3)C2)o1
InChIKey: JRCPMUSCEXCKRZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.39, ALogP 5.34, HBA 4, HBD 1, PSA 50.67, QED 0.69
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
InChIKey: SOIBVDRUVXYEAV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.54, ALogP 2.45, HBA 9, HBD 2, PSA 125.74, QED 0.43
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: KEKYCPQMHAQPAS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.41, ALogP 3.18, HBA 5, HBD 1, PSA 75.02, QED 0.7
Compound (SMILES): CC(C)N(C(=O)CSc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1)c1ccccc1
InChIKey: NRYOKUWSPNARSR-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.47, ALogP 1.49, HBA 7, HBD 1, PSA 92.99, QED 0.67
Compound (SMILES): COc1ccc(CCn2c(S)nnc2-c2ccc(Cl)cc2)cc1OC
InChIKey: HKEJDUFKIPARFO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.88, ALogP 4.15, HBA 6, HBD 1, PSA 49.17, QED 0.66
Compound (SMILES): Cc1ccc(OC(=O)COc2ccccc2C)c(-n2nc3ccccc3n2)c1
InChIKey: JPYYDWXSNLYBCT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.41, ALogP 4.02, HBA 6, HBD 0, PSA 66.24, QED 0.39
Compound (SMILES): O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
InChIKey: TUSDEZXZIZRFGC-NLRGORRRSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 634.46, ALogP -0.3, HBA 18, HBD 11, PSA 310.66, QED 0.1
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIKey: WBTPQXGYWHGJID-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.51, ALogP 4.04, HBA 7, HBD 1, PSA 101.47, QED 0.78
Compound (SMILES): Nc1ccc(CCc2nc3ccccc3o2)cc1
InChIKey: MGGJGFVVDXXCPJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 238.29, ALogP 3.2, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): CC(C)OC(=O)NCCOC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: GTHDMYLVMAGDHP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.19, ALogP 3.68, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): Cc1nn(C)cc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: RBIMOICZEHKRNC-VMPITWQZSA-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 271.28, ALogP 2.53, HBA 5, HBD 0, PSA 78.03, QED 0.37
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(c3ccc(OC)cc3)CC2)nc1O
InChIKey: CLELQUUCWLPTPN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.42, ALogP 2.17, HBA 8, HBD 1, PSA 98.92, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)nc2c1
InChIKey: WHCPBADLFWWMMC-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 492.61, ALogP 3.13, HBA 7, HBD 3, PSA 129.87, QED 0.32
Compound (SMILES): CCCN(CCO)Cc1cccc(Br)c1
InChIKey: MTCJFNPIGYILFW-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 272.19, ALogP 2.65, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Br.CCOC(=O)CCCc1sc(N)nc1-c1[nH]c(O)nc1C
InChIKey: YHQGKQMKJIFINS-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.38, ALogP 2.02, HBA 7, HBD 3, PSA 114.12, QED 0.7
Compound (SMILES): Nc1[nH]nc2nc(N3CCCC3)nc(-c3ccccc3)c12
InChIKey: KXBOCBVVELRQNO-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 280.33, ALogP 2.2, HBA 5, HBD 2, PSA 83.72, QED 0.75
Compound (SMILES): Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: FBTMLLNWEFZLSO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.59, ALogP 5.37, HBA 4, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): O=C1OC(/C=C/c2ccccc2)=N/C1=C/C=C/c1ccccc1
InChIKey: CQLPNSSOUAVJOB-LTCJSSOGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.35, ALogP 4.25, HBA 3, HBD 0, PSA 38.66, QED 0.63
Compound (SMILES): CCc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1
InChIKey: QNTXKYZDYHUOTN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.4, ALogP 3.71, HBA 5, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): O=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2o1
InChIKey: LIFUNLRAAWKRJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.15, ALogP 4.36, HBA 4, HBD 0, PSA 56.24, QED 0.48
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: HFBNRAUWTCHHMA-KDYSTLNUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 548.44, ALogP 5.06, HBA 5, HBD 3, PSA 96.47, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc2ccccc2c1
InChIKey: BKBPDRXJOZQCAT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.27, ALogP 3.39, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=C(NCC1CCCO1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIKey: QOJGYVPCYWYDGQ-CPNJWEJPSA-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 384.86, ALogP 3.41, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(C)c(C(=O)O)c1)C(=O)O
InChIKey: LYBCLCKCCNIXRW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.41, ALogP 1.18, HBA 5, HBD 3, PSA 120.77, QED 0.65
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)Nc1ccc(OC(F)F)cc1)C2=O
InChIKey: WKEWNNVBALJOQK-FCHUYYIVSA-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 523.41, ALogP 6.25, HBA 6, HBD 1, PSA 83.09, QED 0.38
Compound (SMILES): CCOC(=O)N1CCC(N2CCCC(C(=O)c3cc(C)c(OC)c(C)c3)C2)CC1
InChIKey: IUUBWZAPFHIWSH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.54, ALogP 3.83, HBA 5, HBD 0, PSA 59.08, QED 0.7
Compound (SMILES): O=C(c1ccco1)N1c2ccccc2Sc2ccccc21
InChIKey: ZXQHPVOWWAHMAQ-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 293.35, ALogP 4.72, HBA 3, HBD 0, PSA 33.45, QED 0.65
Compound (SMILES): CN(C(=O)COC(=O)COc1ccc(Cl)cc1)C1CCCCC1
InChIKey: LJGDEULLJMSGKD-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 339.82, ALogP 3.05, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1ccccc1Cl
InChIKey: WAFIEVGSVMCPPA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC1=C(c2ccccc2)C(S)=NC(C)(C)C1
InChIKey: LDBDQGQQDUYVCE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 231.36, ALogP 3.97, HBA 1, HBD 1, PSA 12.36, QED 0.7
Compound (SMILES): CC1=Nc2ccccc2/C1=C\c1nc(-c2ccccc2)oc1O
InChIKey: PLQXOJCBVIRMCS-PTNGSMBKSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 302.33, ALogP 4.69, HBA 4, HBD 1, PSA 58.62, QED 0.75
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: DPOQPWYKFRQYMG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.37, ALogP 4.43, HBA 5, HBD 0, PSA 56.74, QED 0.51
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: JHOLJWFYQCOCPC-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.39, ALogP 4.8, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-UYUJMUICSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): O=C(C1CCCN(Cc2ccccc2F)C1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: LUYDXJUBUPMYHJ-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 352.45, ALogP 3.62, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1ccccc1NCCC(=O)OCC(=O)NC1CC1
InChIKey: IMQJGNLVDZSEPX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.33, ALogP 1.32, HBA 5, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2SCC(=O)N2Cc2ccccc2)o1
InChIKey: QFGUMVBMVJRYGI-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 415.52, ALogP 5.21, HBA 5, HBD 0, PSA 51.27, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccnc2)c2nc3ccccc3[nH]2)cc1
InChIKey: DDCSADDOXKSMCN-MOSHPQCFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 4.19, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCc3ccco3)cc2c1
InChIKey: KYMLEIXRWXFZAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.28, ALogP 2.32, HBA 5, HBD 1, PSA 81.68, QED 0.75
Compound (SMILES): CN1CCSc2ccc(C(=O)NCc3ccccc3F)cc21
InChIKey: KQSYNHOJPBZLAX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.4, ALogP 3.3, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)c1ccc[nH]1
InChIKey: VYHCAUHELUQSFC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.23, ALogP 2.03, HBA 5, HBD 2, PSA 105.33, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2)co1
InChIKey: XYOGBIVEROWSSP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.46, ALogP 3.3, HBA 5, HBD 0, PSA 66.65, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccccc1F
InChIKey: JICUURALAJFCDA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.45, ALogP 4.3, HBA 5, HBD 1, PSA 71.95, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)C1CC(=O)N(C2CCCC2)C1
InChIKey: ITUYDFBLNGUZMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.4, ALogP 2.1, HBA 3, HBD 1, PSA 58.64, QED 0.9