lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCCO)c1ccc2c3c(cccc13)CC2
InChIKey: IGZPULHXBMLGER-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 269.34, ALogP 2.44, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cn3nc(C)c(C)nc3n2)cc1C
InChIKey: YJRCWYDHPHLQFB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.45, ALogP 1.58, HBA 7, HBD 1, PSA 98.48, QED 0.7
Compound (SMILES): Cc1cc(C)n2nc(SCc3ccc(F)cc3Cl)nc2n1
InChIKey: ZLZQQOCFBZXLOG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.8, ALogP 3.83, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)o1
InChIKey: ZHNFHUHIKJQUCH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.52, ALogP 2.8, HBA 8, HBD 1, PSA 123.86, QED 0.53
Compound (SMILES): Cc1nnc(NC(=O)CCSCCC(=O)Nc2nnc(C)s2)s1
InChIKey: ZIOICQBHIPCYRE-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.5, ALogP 2.1, HBA 9, HBD 2, PSA 109.76, QED 0.68
Compound (SMILES): O=C(NNc1nc2ccccc2s1)c1ccc(F)cc1
InChIKey: JAJVQVHCAJWYPQ-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 287.32, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(Br)cc1)OCO2
InChIKey: BWGMEWKKWLXFIP-SREVYHEPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.25, ALogP 3.44, HBA 8, HBD 1, PSA 91.16, QED 0.62
Compound (SMILES): CCCCn1c(SCC(=O)OCC)nnc1-c1ccoc1C
InChIKey: FKAGWPVGPKMWJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.42, ALogP 3.3, HBA 7, HBD 0, PSA 70.15, QED 0.55
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1
InChIKey: JUYCUCIIDVKTRO-INIZCTEOSA-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 499.57, ALogP 2.4, HBA 7, HBD 3, PSA 142.72, QED 0.5
Compound (SMILES): COC(=O)c1ccc(C(=O)NC2CCSc3ccccc32)cc1
InChIKey: FDQDABITMGSVGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.41, ALogP 3.44, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1c(F)cccc1F
InChIKey: XHVFFPQZNQSUPP-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 336.32, ALogP 3.65, HBA 4, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIKey: HCAFAGHELPAFRO-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 464.52, ALogP 2.92, HBA 6, HBD 1, PSA 94.17, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIKey: RKQFXAGVZZOLIJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.39, ALogP 2.86, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): O=C(COc1cccc(NC(=O)c2cccs2)c1)c1ccc(F)cc1
InChIKey: VUEYKLVICVCHLX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.39, ALogP 4.4, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: IWAOBMPPLHJLIZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.81, ALogP 2.81, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CC(C)C(=O)c1cn(Cc2ccccc2C#N)c2ccccc12
InChIKey: YCHSQBCMAGEZSV-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 302.38, ALogP 4.4, HBA 3, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1
InChIKey: YAPGAIJNQGAXSQ-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 580.13, ALogP 2.75, HBA 9, HBD 1, PSA 113.84, QED 0.29
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1
InChIKey: NGNFKBYLNTWQBR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.4, ALogP 2.81, HBA 4, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccccc2)o1
InChIKey: VHBRXKCJXOAWAN-LLVKDONJSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 367.43, ALogP 2.63, HBA 7, HBD 1, PSA 111.39, QED 0.86
Compound (SMILES): CSCCO/C(O)=C1/Sc2cc(C)ccc2N=C1C
InChIKey: KIANRGSUBPOBEP-BUHFOSPRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 295.43, ALogP 4.3, HBA 5, HBD 1, PSA 41.82, QED 0.66
Compound (SMILES): Cc1cc2nnc(SCC(=O)N3CCCCCC3)n2c(N)n1
InChIKey: HSEAINOXYUZJRJ-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 320.42, ALogP 1.51, HBA 7, HBD 1, PSA 89.41, QED 0.86
Compound (SMILES): COc1ccc(-n2ccnc2SCC(=O)NC2CCCC2)c(OC)c1
InChIKey: ONPMBKPVSXELBP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.47, ALogP 3.04, HBA 6, HBD 1, PSA 65.38, QED 0.77
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1
InChIKey: OQOFSEYJTKEWTE-RMKNXTFCSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 274.36, ALogP 1.87, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCOCC1
InChIKey: AXICCPYRMWRPMS-VOTSOKGWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.27, ALogP 1.56, HBA 2, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CC1CCN(CCOCCOc2ccc(Br)cc2Cl)CC1.O=C(O)C(=O)O
InChIKey: QYXWDHOALNXGMB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.72, ALogP 4.23, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1ccc(/C=C(/C#N)C(=O)Nc2cccnc2)cc1OC
InChIKey: YLGIDZOCRWZSGV-JYRVWZFOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.33, ALogP 2.64, HBA 5, HBD 1, PSA 84.24, QED 0.68
Compound (SMILES): CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: OQGKXYLPHLWRSS-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 390.46, ALogP 2.79, HBA 5, HBD 2, PSA 93.73, QED 0.71
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(F)cccc2s1.Cl
InChIKey: COEONYUVMMISRL-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 411.55, ALogP 4.91, HBA 4, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): CC1CCC(NC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: PACSGUZEUIBJGV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 261.32, ALogP 2.72, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ccccc1C(=O)O
InChIKey: KYQFOMVDZXASCA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.37, ALogP 3.42, HBA 6, HBD 1, PSA 90.65, QED 0.67
Compound (SMILES): COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: CYZXCZJHZQDDGM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.38, ALogP 1.4, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: NNBVVOWWVBBFPC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.9, ALogP 4.32, HBA 4, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(C)cc(C)c2)c1
InChIKey: GICUGKUKYNMRAO-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 445.59, ALogP 3.42, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): Cc1oc2cc(OC(=O)c3ccco3)ccc2c(=O)c1-c1nc2ccccc2n1C
InChIKey: JKMVYIRIDKEFSM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.39, ALogP 4.47, HBA 7, HBD 0, PSA 87.47, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1Cl)ON=C1c2ccccc2-c2ccccc21
InChIKey: DGSQEQHGUOETTH-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 348.79, ALogP 5.32, HBA 3, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: GQWVHSCNIBMWJX-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 430.6, ALogP 3.57, HBA 5, HBD 2, PSA 64.68, QED 0.71
Compound (SMILES): CC1Cc2cc(S(=O)(=O)NCc3ccccc3)ccc2N1C(=O)C1CC1
InChIKey: BWKNLGAVGRENRV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.47, ALogP 2.85, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COc1cc(-c2nnc(S)n2-c2ccccc2C(F)(F)F)cc(OC)c1OC
InChIKey: ISTCTANHUSUSCW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.41, ALogP 4.27, HBA 7, HBD 1, PSA 58.4, QED 0.64
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1nc2ccccc2n1Cc1ccccn1
InChIKey: WVVDOXXDXGXRAZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.44, ALogP 3.45, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(CC3CCCO3)C2=O)c(OC)c1
InChIKey: IAHWWXFUQYOXKT-ZSOIEALJSA-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 348.42, ALogP 1.94, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): COc1nc(NCCc2ccc(OC)c(OC)c2)nc(Nc2ccccc2)n1
InChIKey: RGRZGCCWOZDFLU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.44, ALogP 3.3, HBA 8, HBD 2, PSA 90.42, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2nc(O)c3ccccc3n2)C2CCCC2)c1
InChIKey: SUJQLRSDTLZSLQ-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 376.46, ALogP 4.62, HBA 4, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CCSC1=N/C(=C\c2ccc(C)s2)C(=O)S1
InChIKey: WQQJTGXRPZBLIP-TWGQIWQCSA-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 269.42, ALogP 3.78, HBA 5, HBD 0, PSA 29.43, QED 0.77
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c([N+](=O)[O-])cnc2C)c(C)c1
InChIKey: ASMNJBKJJULHEK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 302.33, ALogP 2.66, HBA 5, HBD 1, PSA 90.06, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCC(=O)N2CCOc3ccc(C)cc32)CC1
InChIKey: ZTOJYNVEOCAXLS-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 389.45, ALogP 1.8, HBA 5, HBD 0, PSA 79.39, QED 0.78
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCCN1C(=O)Nc1ccc(F)cc1
InChIKey: GNVFZNWPRHAOFA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.86, ALogP 3.83, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(OCc2cnc(Cl)s2)cc1
InChIKey: TZRUDDXHSVZKKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.7, ALogP 3.28, HBA 5, HBD 0, PSA 65.26, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)COc3ccccc3)sc2c1
InChIKey: FBVYFMJGSQZBOH-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 341.39, ALogP 3.27, HBA 5, HBD 2, PSA 80.32, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC1
InChIKey: AACRWZVDRSTLKY-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 270.31, ALogP 1.77, HBA 4, HBD 0, PSA 80.52, QED 0.62
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccccc1Cl
InChIKey: MHXWXEHTZKRXOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.18, ALogP 4.69, HBA 4, HBD 2, PSA 80.05, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)cc1
InChIKey: ZJQGSIPAEVVEIC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.42, ALogP 2.25, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccco3)CC2)cc1
InChIKey: BDQCFHBVYPQZME-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.51, ALogP 2.99, HBA 4, HBD 2, PSA 88.41, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(NC(=O)/C=C/c2cnn(CC)c2C)c(C(=O)OCC)c1C
InChIKey: FPKOOTRNDWTUTF-MDZDMXLPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 3.59, HBA 8, HBD 1, PSA 99.52, QED 0.52
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(N)n3)c2C)cc1
InChIKey: SXQULVZEPHERQM-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 341.44, ALogP 3.08, HBA 6, HBD 2, PSA 89.59, QED 0.55
Compound (SMILES): Cc1nc2cc(Nc3ccncc3)ccc2s1
InChIKey: YDDBCIFJHKECIH-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 241.32, ALogP 3.74, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cc1noc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)Nc1ccc(Cl)cc1
InChIKey: ZRHBDBDWYQHIMK-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 395.77, ALogP 5.97, HBA 3, HBD 2, PSA 67.16, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccco1)N(Cc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIKey: GRDIEAZOVYQDHQ-VOTSOKGWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.41, ALogP 2.65, HBA 4, HBD 0, PSA 67.59, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1O)c1ccc2c(c1)OCO2
InChIKey: ZFCSMANDVZMEQW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.27, ALogP 1.87, HBA 7, HBD 2, PSA 102.29, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ccccn2)cc1
InChIKey: VTJITRJQJPVPBE-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 302.4, ALogP 2.54, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCC(C)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: MVJZAMMYJFNBNC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.53, ALogP 2.76, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CC1(C)C=C(c2ccc(C(=O)O)s2)CC(C)(C)N1.Cl
InChIKey: STIUTOCATOFLGF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.38, ALogP 3.38, HBA 3, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): O=C(COC(=O)COc1ccc(Cl)cc1Cl)Nc1cccnc1Cl
InChIKey: GIUMTDRCJWWVLE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 389.62, ALogP 3.6, HBA 5, HBD 1, PSA 77.52, QED 0.6
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIKey: LVRXUDSJCLTDGC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 507.41, ALogP 3.56, HBA 6, HBD 0, PSA 96.61, QED 0.46
Compound (SMILES): COC(=O)Cn1c(=O)c2cc(C(=O)c3cc(F)ccc3O)cnc2n(Cc2ccccc2)c1=O
InChIKey: OWOVLBLBBKMCRO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.42, ALogP 1.86, HBA 9, HBD 1, PSA 120.49, QED 0.34
Compound (SMILES): Oc1ccc2ccccc2c1CNn1cnnc1
InChIKey: DLTYYNVEUOHNQQ-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 240.27, ALogP 1.88, HBA 5, HBD 2, PSA 62.97, QED 0.73
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: MXELPMLIHMAEGA-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 483.59, ALogP 3.05, HBA 6, HBD 1, PSA 102.39, QED 0.68
Compound (SMILES): CCOC(=O)Oc1ccc2oc(C)c(C(=O)OCCOC)c2c1
InChIKey: ZLGSCYHHHPKEHP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.31, ALogP 3.08, HBA 7, HBD 0, PSA 84.2, QED 0.46
Compound (SMILES): COc1cccc(NC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)c1
InChIKey: XJBBAOCSLUUGOB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.45, ALogP 3.66, HBA 7, HBD 1, PSA 91.68, QED 0.5
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1csc2ccccc12
InChIKey: WEPCCUSOYSSMIH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.4, ALogP 2.64, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)c1
InChIKey: SJCXZLSZJHPQFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.48, ALogP 5.26, HBA 6, HBD 2, PSA 81.71, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)NCc2ccco2)cc1
InChIKey: FEYUWEGZZVVXSV-XDHOZWIPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 361.4, ALogP 3.07, HBA 4, HBD 2, PSA 84.23, QED 0.66
Compound (SMILES): CCOc1cc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OCc1ccccc1
InChIKey: UEVMMYWYVPDGQB-PKNBQFBNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.55, ALogP 2.52, HBA 7, HBD 1, PSA 108, QED 0.42
Compound (SMILES): COc1ccc(Nc2nc(CC(C)=O)ns2)cc1
InChIKey: YIHLTXYEKJGNAU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.32, ALogP 2.42, HBA 6, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): COc1ccc(-c2nnc(N(C)C(=O)c3ccno3)s2)cc1
InChIKey: GUNGLZWNHJWYEN-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 316.34, ALogP 2.48, HBA 7, HBD 0, PSA 81.35, QED 0.74
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3c4c(nn3-c3ccc(OC)cc3)CS(=O)(=O)C4)CC2=O)cc1
InChIKey: XATHVMDYEIWACN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.55, ALogP 2.31, HBA 8, HBD 1, PSA 119.83, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2csc(-c3cccs3)n2)cc1
InChIKey: GSOZAYGUPACPQQ-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 330.43, ALogP 3.81, HBA 5, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2)n1
InChIKey: AJDGUCSDDMRCBM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.45, ALogP 3.68, HBA 5, HBD 3, PSA 113.08, QED 0.59
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: LAYLXGGTNSMQEK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 287.31, ALogP 3.01, HBA 4, HBD 1, PSA 72.3, QED 0.88
Compound (SMILES): C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1
InChIKey: GJBYFPOYCMTKRK-PVPRYGFXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 522.61, ALogP 3.98, HBA 5, HBD 2, PSA 114.09, QED 0.46
Compound (SMILES): N#CC(Sc1ccccn1)c1ccc(Cl)cc1Cl
InChIKey: IMOARBXBRGEBHD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.19, ALogP 4.75, HBA 3, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): CC(C)NC(=O)COc1ncnc2sccc12
InChIKey: MZEZPXBZXJPTCZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.31, ALogP 1.59, HBA 5, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)c(C(=O)O)c(=O)c2c1
InChIKey: FQLCJTVZCZHMIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.28, ALogP 3.47, HBA 3, HBD 1, PSA 67.51, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(CC(=O)NN=C(S)Nc2ccc(Br)cc2)cc1
InChIKey: UQYNSLXPLVMBQV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.35, ALogP 4.21, HBA 3, HBD 3, PSA 62.72, QED 0.28
Compound (SMILES): Cc1ccc(Cn2ccc(=O)c(OCc3ccccc3)c2C)cc1
InChIKey: ZEHUVZVGWJFFPC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.4, ALogP 4.09, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)C1(C)C(C(C)(C)N2C=O)C1(Cl)Cl
InChIKey: SSDADYGJWYQFQE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 298.21, ALogP 3.81, HBA 1, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): O=C(c1ccc2ccccc2c1)c1c[nH]cc1-c1ccccc1
InChIKey: HUSOQKXTYXPAOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.36, ALogP 5.07, HBA 1, HBD 1, PSA 32.86, QED 0.53
Compound (SMILES): CC1CCN(C(S)=NCCc2ccccc2)CC1
InChIKey: UGGQDMUIFKSRCV-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 262.42, ALogP 3.25, HBA 1, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)o2)cc1
InChIKey: VITWJAPOGUOEBK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.99, ALogP 6.05, HBA 8, HBD 0, PSA 69.63, QED 0.27
Compound (SMILES): CC(=O)c1cc(F)c(N2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1C
InChIKey: XKJGSBYZMSIBNJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)nnc1-c1ccncc1
InChIKey: TZKSWEUGHXZJOL-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 527.47, ALogP 5.07, HBA 8, HBD 1, PSA 85.59, QED 0.24
Compound (SMILES): OCCCN=C(S)Nc1ccc(Br)cc1Cl
InChIKey: YRUURWGGCQFCEC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.64, ALogP 3.18, HBA 2, HBD 3, PSA 44.62, QED 0.34
Compound (SMILES): O=C(NCc1csc(-c2cccs2)n1)C1CCC1
InChIKey: BDRZSNNCYGMGSZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.4, ALogP 3.29, HBA 4, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CN2C(=O)CSC2=O)C1
InChIKey: GNVKHSDXLYRLKI-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 438.93, ALogP 2.75, HBA 6, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): Cc1ccc(SCC(=O)NC2CCCCCC2)cc1
InChIKey: AZFLZKNTUBLTDF-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 277.43, ALogP 3.93, HBA 2, HBD 1, PSA 29.1, QED 0.67