lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1
InChIKey: GXLZQMFNZHNRRG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 473.53, ALogP 4.84, HBA 6, HBD 1, PSA 90.93, QED 0.65
Compound (SMILES): O=C1CC(c2ccccc2)=Nc2ccccc2N1Cc1ccccc1
InChIKey: QZZPBHCRLUQNKW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.4, ALogP 4.74, HBA 2, HBD 0, PSA 32.67, QED 0.68
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/NC3CCS(=O)(=O)C3)c3ccccc3C2=O)c1
InChIKey: OYCKHQLVNUOWSK-XDHOZWIPSA-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 396.47, ALogP 2.3, HBA 5, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): Oc1[nH]c2ccccc2c1C1=NCCCC1
InChIKey: LSNJKBDFWVOLQQ-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 214.27, ALogP 2.85, HBA 2, HBD 2, PSA 48.38, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: PWRPMDCHELAJHP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.99, ALogP 3.69, HBA 8, HBD 2, PSA 141.86, QED 0.43
Compound (SMILES): Cn1cc(CC(=O)NCCCN2CCCC2=O)c2ccccc21
InChIKey: MMQRRWPEIJGYOX-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 313.4, ALogP 1.85, HBA 3, HBD 1, PSA 54.34, QED 0.83
Compound (SMILES): Cc1cc2c(NC(=O)CCCC(=O)O)cccc2nn1
InChIKey: FKRXMDKIUCWSAC-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 273.29, ALogP 2.13, HBA 4, HBD 2, PSA 92.18, QED 0.87
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccco4)nc(C)c3c2C)cc1
InChIKey: VVLCUHUNIBUHOG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.49, ALogP 3.2, HBA 7, HBD 1, PSA 94.95, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: VTPFWASNUARPNS-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 333.41, ALogP 3.34, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): COc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: NJOFGNZGYXSOEC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.51, ALogP 4.6, HBA 3, HBD 0, PSA 15.71, QED 0.63
Compound (SMILES): O=c1nc(N2CCOCC2)ccn1-c1nc(-c2ccccc2)oc1-c1ccccc1
InChIKey: ZZMFSARZRHZNDQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.44, ALogP 3.39, HBA 7, HBD 0, PSA 73.39, QED 0.52
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(S)=NC
InChIKey: DPZQQWGMZMHGNF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.54, ALogP 2.77, HBA 6, HBD 2, PSA 70.42, QED 0.42
Compound (SMILES): CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCCC3)c(C)c2)cc1
InChIKey: ITJLTWRCIAAQOM-XDJHFCHBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.47, ALogP 4.54, HBA 4, HBD 1, PSA 65.36, QED 0.59
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Br
InChIKey: ANBZDQHAFYSIQF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 376.21, ALogP 4.46, HBA 4, HBD 1, PSA 60.7, QED 0.73
Compound (SMILES): O=C(N/C(=C\c1ccc(-c2ccccc2)o1)C(=O)N1CCOCC1)c1ccccc1
InChIKey: GEKQJFXWIAJLGP-FXBPSFAMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.45, ALogP 3.58, HBA 4, HBD 1, PSA 71.78, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1
InChIKey: UBPGAGHLBNQINO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.38, ALogP 3.6, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): COc1cc(C)nc(Oc2ccc(OCCOc3ccccc3)nn2)n1
InChIKey: LIKBPXJZEVOIRJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.37, ALogP 2.83, HBA 8, HBD 0, PSA 88.48, QED 0.57
Compound (SMILES): COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1
InChIKey: MUOIGAUENLOPBE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 463.99, ALogP 5.69, HBA 6, HBD 0, PSA 57.01, QED 0.24
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: USIMFNPNPLMUQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.54, ALogP 2.42, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): Br.CCCC1CC(CSC(=N)N)OC1=O
InChIKey: MHQWXZRYRPBAQS-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 216.31, ALogP 1.34, HBA 4, HBD 2, PSA 76.17, QED 0.42
Compound (SMILES): O=C(CSc1ncc(C(F)(F)F)cc1Cl)NCC1CCCO1
InChIKey: YVMWQYBFRUJCDJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.78, ALogP 3.14, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)Cn2cccc2C2=NC(c3ccccc3)CO2)cc1C
InChIKey: BDYWBQIQFRAOMP-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 373.46, ALogP 4.26, HBA 4, HBD 1, PSA 55.62, QED 0.73
Compound (SMILES): CCC(CC)C(=O)N(CCc1ccc(OC)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: FXDFILYMXFDXNE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  12368.2 nM (pChEMBL 4.9079999923706055)
Descriptors: MW 407.51, ALogP 4.35, HBA 5, HBD 1, PSA 75.55, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: MDXHRSORKZVFMJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 410.52, ALogP 2.67, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: YLWSITBNIHEBLV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 385.42, ALogP 1.85, HBA 6, HBD 1, PSA 92.09, QED 0.76
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)cc1OC
InChIKey: ZHSASBJGSZVFFR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 585.62, ALogP 2.21, HBA 10, HBD 1, PSA 124.46, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCCCn1ccnc1
InChIKey: HCCSSIZOEWZHLU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 400.89, ALogP 1.42, HBA 6, HBD 2, PSA 102.32, QED 0.62
Compound (SMILES): CC(CCc1ccccc1)N1CCC(CCC(=O)NCCN(C)C)CC1
InChIKey: MORWOEUQBSIBES-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.56, ALogP 3.18, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): COc1cc(C(=O)NCc2nc3cccnc3n2Cc2ccc(C)cc2)cc(OC)c1OC
InChIKey: CTZPZERRYNPMOU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 446.51, ALogP 3.74, HBA 7, HBD 1, PSA 87.5, QED 0.44
Compound (SMILES): C#CCO
InChIKey: TVDSBUOJIPERQY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 56.06, ALogP -0.39, HBA 1, HBD 1, PSA 20.23, QED 0.37
Compound (SMILES): O=C(NNC(=O)c1oc2ccccc2c1-n1cccc1)c1ccco1
InChIKey: VFXRHDAIELEMHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.32, ALogP 2.89, HBA 5, HBD 2, PSA 89.41, QED 0.56
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: SQDCKOMKGRKKFQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.43, ALogP 2.18, HBA 7, HBD 1, PSA 93.65, QED 0.87
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)c1
InChIKey: OJXVTTGYWRFQIN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.5, ALogP 3.01, HBA 6, HBD 0, PSA 79.16, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(C3CC3)c2=O)cc1
InChIKey: YONCFBGTQIMFQN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.41, ALogP 3.99, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): CCOc1ccc(CC(=O)NCc2cn3c(C)csc3n2)cc1
InChIKey: WQYSXANOPPLPGR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.43, ALogP 2.96, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1cccs1
InChIKey: QELGPBQEDPFPAX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.45, ALogP 2.34, HBA 5, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): Cl.c1ccc(-c2ccc(CNC3CC3)cc2)cc1
InChIKey: VGSAFFYCTFPTRR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 223.32, ALogP 3.61, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(C)C1=C2OC(N)=C(C#N)C(C#N)=C2C(C)CC1
InChIKey: DUIHAWBNAVFAEK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.32, ALogP 2.87, HBA 4, HBD 1, PSA 82.83, QED 0.78
Compound (SMILES): COc1ccccc1CNC(=O)C1CCC(=O)N1C(C)C
InChIKey: YNYFWOQCEDTXMW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.36, ALogP 1.71, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CCOCCn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SJHKCMGZEGIYKW-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 374.47, ALogP 2.06, HBA 7, HBD 1, PSA 81.91, QED 0.51
Compound (SMILES): COc1ccccc1N1CC(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1=O
InChIKey: LFAITIWIVZEKAO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6810 nM (pChEMBL 5.166999816894531)
Descriptors: MW 447.46, ALogP 4.31, HBA 4, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): Cc1cc2nc(C)c3c(n2n1)CCC3
InChIKey: NFMVIPRXVFLZGP-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 187.25, ALogP 1.83, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): Cc1cc(C)[n+](C2C3CC4CC(C3)CC2C4)o1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IFLFFCVLNUUWSB-UHFFFAOYSA-M
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 232.35, ALogP 3.18, HBA 1, HBD 0, PSA 17.02, QED 0.68
Compound (SMILES): COc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)c1
InChIKey: QITGCGNZEURVBM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.33, ALogP 3.53, HBA 5, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): COc1ccc(C)cc1N(C(=O)COc1ccccc1)c1nc2ccccc2s1
InChIKey: OMECIASTIPAZTO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.49, ALogP 5.36, HBA 5, HBD 0, PSA 51.66, QED 0.43
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/Nc3ccc(O)cc3)c3ccccc3C2=O)n1
InChIKey: FUVJAMULRNAFAS-CPNJWEJPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.74, HBA 5, HBD 2, PSA 82.53, QED 0.42
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(N(C)C)nc32)cc1
InChIKey: RIOMZFPBFHOKAX-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 297.32, ALogP 1.25, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CCl
InChIKey: IBNJYMSLQFJRQV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.69, ALogP 2.73, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): COC(=O)CC1C(=O)NCCN1C(S)=Nc1cccc(C(F)(F)F)c1
InChIKey: CEUHVRSFVDVMMK-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 375.37, ALogP 1.99, HBA 4, HBD 2, PSA 71, QED 0.37
Compound (SMILES): Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1.[Na+]
InChIKey: NGIVTUVVBWOTNT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): Cc1nnc(S)n1-c1ccc(Cl)cc1
InChIKey: OWLOUYHMVYBXQJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.7, ALogP 2.52, HBA 4, HBD 1, PSA 30.71, QED 0.76
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
InChIKey: ZJWPCCAIGWMVOM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.03, ALogP 4.85, HBA 5, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CCCCC3C)c(O)ccc2c1=O
InChIKey: HJLUWROVCFUBNV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.45, ALogP 5.57, HBA 5, HBD 1, PSA 62.91, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc2[nH]ncc12
InChIKey: VUDQSPZHZOBREG-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 217.27, ALogP 2.55, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)c1
InChIKey: ATOWWQNUFHSVDL-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 301.37, ALogP 3.5, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: VNIYWBQPUMZUDX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.55, ALogP 3.78, HBA 6, HBD 3, PSA 124.77, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)cc1
InChIKey: QCXNUUVSDHGCKX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.45, ALogP 4.48, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): CCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(OC)cc1
InChIKey: QGPRVERPGAXEKI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.46, ALogP 3.63, HBA 5, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): Cc1cccc(Cn2cnc3sccc3c2=O)c1
InChIKey: NOJALDOHSHETBX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.33, ALogP 2.81, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12
InChIKey: NUYPOACQZPSOOZ-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 630 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 8699 nM (pChEMBL 5.059999942779541)
Descriptors: MW 393.94, ALogP 2.88, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): CC1CCc2c(C(=O)Oc3cccc(-n4cnnn4)c3)csc2C1
InChIKey: IXDJYQQQIXMOAX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.41, ALogP 3.07, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CCc1cccc(C)c1N1C(=O)CN(Cc2ccccc2)C1=S
InChIKey: UFTFQKUTNNWAIF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.45, ALogP 3.69, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccccc3CN(C)C)n2)c1
InChIKey: GMANOFLSVWBGTE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.45, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CC(C)Cc1nc(NCCN2CCOCC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: IIARJMCXJPUJIC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.51, ALogP 2.75, HBA 6, HBD 1, PSA 70.41, QED 0.83
Compound (SMILES): COC(=O)c1ccsc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: WPEBMQUXUKAVQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 15590 nM (pChEMBL 4.809999942779541)
Descriptors: MW 377.44, ALogP 2.43, HBA 6, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1cc(NC(=O)CCN2CCN(C)CC2)cc(OC)c1
InChIKey: UTKCLLCLVRSGMJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.39, ALogP 1.28, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC(C)CC3)c(=O)c2c1C
InChIKey: BSRGSHNWVXVQAE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.54, ALogP 2.23, HBA 6, HBD 1, PSA 84.3, QED 0.75
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIKey: FYYUAHLHEURISX-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 10046.9 nM (pChEMBL 5)
Descriptors: MW 468.99, ALogP 4.66, HBA 5, HBD 2, PSA 77.93, QED 0.53
Compound (SMILES): CCCc1cc(OC)c2c(c1)OCO2
InChIKey: KRJIWNLPONWPOO-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 194.23, ALogP 2.38, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): CCc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIKey: BHHHRIPTJHZYSB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.38, ALogP 2.81, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1ccc(CNC(=O)C2CCC(=O)N(C3CCCC3)C2)c(F)c1F
InChIKey: QZTSIXMSRTTWQJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.41, ALogP 3.07, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): COc1cccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)c1
InChIKey: IGLRLHKEXKPSPL-KGENOOAVSA-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 423.54, ALogP 3.61, HBA 5, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): O=C(NCc1cccs1)c1cc(-c2ccc(O)cc2)on1
InChIKey: YPBQXYMWTJPIGL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 300.34, ALogP 3.04, HBA 5, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): c1cncc(-c2nc(N3CCOCC3)c3c4c(sc3n2)CCC4)c1
InChIKey: IFVZCXHHEXHVTO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.44, ALogP 3.08, HBA 6, HBD 0, PSA 51.14, QED 0.72
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccccc12)c1cc(-c2cccs2)[nH]n1
InChIKey: PQRWBAZSQJSTMV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.36, ALogP 4.25, HBA 5, HBD 3, PSA 106.49, QED 0.49
Compound (SMILES): COC(=O)c1ccc(CSc2nnc3n(Cc4ccccc4OC)c(=O)c4ccccc4n23)o1
InChIKey: WMXKAMUZZNSRQA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.51, ALogP 3.77, HBA 10, HBD 0, PSA 100.86, QED 0.26
Compound (SMILES): CN(C(=O)c1ccc(C#N)cc1)c1nnc(-c2ccccn2)s1
InChIKey: QIRCUAHZEDENKZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.37, ALogP 2.75, HBA 6, HBD 0, PSA 82.77, QED 0.74
Compound (SMILES): O=C(CCSCc1ccc(Cl)cc1)NCc1ccc(F)cc1Cl
InChIKey: PYFOAHVYTZVSIG-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 372.29, ALogP 5.07, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): CC1(C)Cc2c(c(-c3ccccc3)[nH]c3nnc(O)c2-3)CO1
InChIKey: MOFWFLHVIHEEKZ-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 295.34, ALogP 3.13, HBA 4, HBD 2, PSA 71.03, QED 0.72
Compound (SMILES): CN1CCN(C(=O)C2=C[C@@H](C(C)(C)C)C[C@@H](OCc3ccc(CO)cc3)O2)CC1
InChIKey: WTOKQBRVQSBYIQ-CTNGQTDRSA-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 402.54, ALogP 2.76, HBA 5, HBD 1, PSA 62.24, QED 0.82
Compound (SMILES): CCC(c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2nc1O)CC1CCCO1
InChIKey: GGNAEMSQXQYFTF-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 488.59, ALogP 4.12, HBA 9, HBD 1, PSA 98.42, QED 0.36
Compound (SMILES): CC(C)Cn1nc(NC(=O)c2cccc(Cl)c2)c2cc3ccccc3nc21
InChIKey: CJVOSHKMMCZYCU-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 = 1412537.5 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 378.86, ALogP 5.15, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2
InChIKey: SDILSNVRGSVYPJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.45, ALogP 3.97, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccno2)c1
InChIKey: ILHSLMSAIPUEDE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.27, ALogP 0.57, HBA 5, HBD 2, PSA 115.29, QED 0.84
Compound (SMILES): COC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)c2c1C(=O)N(c1ccc(F)cc1)C2=O
InChIKey: QBOSFLGNRRIKBE-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.44, ALogP 3.53, HBA 6, HBD 0, PSA 81.5, QED 0.56
Compound (SMILES): CN(C)CCCNCCCNC(=O)c1ccncc1.O=C(O)/C=C/C(=O)O
InChIKey: MULLLVDVUGVGLX-WLHGVMLRSA-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 264.37, ALogP 0.74, HBA 4, HBD 2, PSA 57.26, QED 0.65
Compound (SMILES): CCOc1cccc(-c2cc(C(=O)NN)[nH]n2)c1
InChIKey: PYGNMCTZTHMXDZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 246.27, ALogP 1.08, HBA 4, HBD 3, PSA 93.03, QED 0.43
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIKey: TXCXXCSSRJJCKK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 536.74, ALogP 3.24, HBA 6, HBD 1, PSA 99.26, QED 0.37