lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2c1.Cl
InChIKey: AQOYJEJLTOYASF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 552.72, ALogP 4.72, HBA 7, HBD 0, PSA 83.05, QED 0.27
Compound (SMILES): COc1cc(OC)cc(C2=Nn3c(nnc3-c3ccccc3O)SC2)c1
InChIKey: VGVRQVKENOKUJN-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 368.42, ALogP 3.03, HBA 8, HBD 1, PSA 81.76, QED 0.76
Compound (SMILES): Cc1cccc(OC(=O)c2snnc2C)c1C
InChIKey: DAOHQZWVWYBSGL-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 248.31, ALogP 2.68, HBA 5, HBD 0, PSA 52.08, QED 0.61
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCOc1ccccc1F
InChIKey: IGYIXRGZSAGPIA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 428.51, ALogP 1.65, HBA 6, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1
InChIKey: KVUCBTIITIZUFS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 475.6, ALogP 4.24, HBA 8, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
InChIKey: BHELIUBJHYAEDK-OAIUPTLZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.54, ALogP -1.36, HBA 8, HBD 6, PSA 191.16, QED 0.24
Compound (SMILES): COc1ccc(C)cc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21
InChIKey: FBYMMPHWBCIPED-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 481.53, ALogP 3.03, HBA 7, HBD 2, PSA 119.64, QED 0.4
Compound (SMILES): COc1cccc(/C=C(\C#N)C(=O)Nc2ccc(NC(C)=O)cc2)c1OC
InChIKey: XSHUGPDQZRMBEW-RVDMUPIBSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.39, ALogP 3.21, HBA 5, HBD 2, PSA 100.45, QED 0.6
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccc(C)cc2)c1
InChIKey: CQUWLUPGUZGFAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 5.18, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NC(C)c2ccccc2)s1
InChIKey: AZWCJWBWTQYBIJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.61, ALogP 4.25, HBA 7, HBD 1, PSA 93.2, QED 0.58
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(C2=NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)CC1
InChIKey: JOOKCOSIDLJIPY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.62, ALogP 3.81, HBA 5, HBD 1, PSA 88.07, QED 0.7
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1OCC
InChIKey: LLEZRLDLACTZPM-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 484.55, ALogP 4.09, HBA 7, HBD 1, PSA 114.25, QED 0.4
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)cc2oc1=O
InChIKey: FEYCRZUJWRGTAX-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 429.86, ALogP 3.25, HBA 5, HBD 2, PSA 105.84, QED 0.56
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1
InChIKey: FGUFWYVTZZPRCL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.52, ALogP 6.01, HBA 1, HBD 2, PSA 51.89, QED 0.36
Compound (SMILES): CN1C(C)(C)c2ccccc2OS1(=O)=O
InChIKey: XEUGUXKQMPWLOK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.28, ALogP 1.49, HBA 3, HBD 0, PSA 46.61, QED 0.67
Compound (SMILES): CCN1C(NCCc2cccnc2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: HLUFKXYNJJNRAK-FQEVSTJZSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 3.09, HBA 6, HBD 1, PSA 66.82, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)CC[C@H]1CC(=O)CC[C@@]21C
InChIKey: JZECOIINDLDHBV-XJKSGUPXSA-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 228.34, ALogP 3.57, HBA 1, HBD 0, PSA 17.07, QED 0.66
Compound (SMILES): CN1CCC[C@H](OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIKey: JOOITGNDMHFLJI-SFHVURJKSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)cc1
InChIKey: ZURRRSALWLIBEB-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 415.45, ALogP 5.84, HBA 7, HBD 1, PSA 93.45, QED 0.39
Compound (SMILES): CN(C)CCCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO
InChIKey: YXBQLONCIPUQKO-KVSVUVNWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.37, ALogP -0.45, HBA 7, HBD 2, PSA 80.62, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: AEGVAKGDCJRJJX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.81, ALogP 5.47, HBA 3, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2c(C)nn(C)c2C)c1
InChIKey: QTKJGTYAXCORJP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.62, ALogP 4.41, HBA 5, HBD 1, PSA 84.3, QED 0.58
Compound (SMILES): Cc1cccn2c(=O)c(C(=O)NCCc3ccc(Cl)cc3)cnc12
InChIKey: WUAVONCZVKTGTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.8, ALogP 2.63, HBA 4, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)cc1
InChIKey: JVHWJZBFYCIMAN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.43, ALogP 4.92, HBA 5, HBD 1, PSA 65.21, QED 0.51
Compound (SMILES): C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-CMFQWLGBSA-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 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(C)c23)CC1
InChIKey: PNYINDLLLHMNIW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 479.53, ALogP 4.68, HBA 7, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): O=S(=O)(c1cccnc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: HSNZKAYOQDTBFE-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3183.6 nM (pChEMBL 5.5)
Descriptors: MW 437.55, ALogP 3.26, HBA 7, HBD 0, PSA 79.29, QED 0.49
Compound (SMILES): COC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4
InChIKey: QANRHDQKBGTNTM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 470.58, ALogP 3.46, HBA 10, HBD 0, PSA 87.72, QED 0.33
Compound (SMILES): CSc1ccccc1NC(=O)CSCc1nc(O)c2c(C)c(C)sc2n1
InChIKey: ZLXPKZZRQNIOAR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.57, ALogP 4.61, HBA 7, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(O)c(N=Nc3ccc(F)cc3)c2c1
InChIKey: CSEZAKNPGIMDMT-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 300.25, ALogP 4.34, HBA 5, HBD 2, PSA 103.88, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc4c(c2)OCO4)CC3)cc1C
InChIKey: KGNHOZOYPZVRKO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 478.57, ALogP 3.4, HBA 7, HBD 2, PSA 96.55, QED 0.41
Compound (SMILES): Cc1cc(C)c(NC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c(C)c1
InChIKey: VUFVOVOVIYHPNX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.49, ALogP 5.06, HBA 4, HBD 1, PSA 71.53, QED 0.65
Compound (SMILES): CCc1ccc(CNC(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2)cc1
InChIKey: JBZSWTWSWGTKKA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.51, ALogP 4.73, HBA 4, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)n1
InChIKey: NFABOGCCMBELQI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 483.93, ALogP 4.54, HBA 7, HBD 1, PSA 119.23, QED 0.3
Compound (SMILES): CC1(C)OC2CC3C4CCC5=CC(=O)C=C[C@@]5(C)[C@]4(F)C(O)C[C@@]3(C)[C@]2(C(=O)CO)O1
InChIKey: YNDXUCZADRHECN-LOPSXKEMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.5, ALogP 2.42, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)c1
InChIKey: INEASJVJGCPLKU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.48, ALogP 2.87, HBA 7, HBD 1, PSA 91.56, QED 0.47
Compound (SMILES): CN1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)CC1
InChIKey: KQWFXRHTVDYQJF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.41, ALogP 2.69, HBA 9, HBD 0, PSA 83.7, QED 0.43
Compound (SMILES): Cc1ccc(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(C)CC2)cc1
InChIKey: UMQWNKFPKRKGDF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 418.52, ALogP 2.17, HBA 6, HBD 1, PSA 95.79, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1OC
InChIKey: NIVCEOCNQGEBEV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 402.47, ALogP 2.9, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): Cc1ccc(Cl)cc1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1S(C)(=O)=O
InChIKey: LJPQOLMEHICSBR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 438.93, ALogP 4.81, HBA 6, HBD 2, PSA 89.26, QED 0.56
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccc(C)cc2)cc1
InChIKey: NMCDZFLRUBGGIY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.55, ALogP 4.64, HBA 3, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)C(C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c1
InChIKey: DWMXZEOTFGANNO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.51, ALogP 3.6, HBA 6, HBD 1, PSA 78.15, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)NC(C)c2c(-n3cccc3)sc(C)c2C)cc1OC
InChIKey: SWYRBTYBWCNBSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.52, ALogP 5.06, HBA 5, HBD 2, PSA 64.52, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: MYFAHIQIJLIDKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.53, ALogP 3.02, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1
InChIKey: XDYDHJYULJWBKP-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 363.41, ALogP 4.34, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): COc1cc(C(=O)OCC(=O)NCC2CCCCC2)ccc1OCC(C)C
InChIKey: ORPCFPQQZWKGLR-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 377.48, ALogP 3.58, HBA 5, HBD 1, PSA 73.86, QED 0.67
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)cc2F)C1
InChIKey: JLHRFHSVPQZULY-CSKARUKUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.5, ALogP 2.83, HBA 6, HBD 1, PSA 95.75, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2F)c1
InChIKey: ANYRROIODVIJMW-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.55, ALogP 4.86, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): Cc1ccc2nc(-c3cccs3)c(Nc3c(C)cccc3C)n2c1
InChIKey: RWSLTXBMOOYZMS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.46, ALogP 5.73, HBA 4, HBD 1, PSA 29.33, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: PKVRJYYHWZKDMM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.55, ALogP 4.52, HBA 9, HBD 1, PSA 120.87, QED 0.33
Compound (SMILES): CCc1nc(N)c(C#N)c(-c2ccco2)c1C
InChIKey: MUYKTJQTZWEPFP-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 227.27, ALogP 2.67, HBA 4, HBD 1, PSA 75.84, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)cc1
InChIKey: UMNSSYYVJVADJT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 499.59, ALogP 5.88, HBA 7, HBD 1, PSA 86.36, QED 0.22
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sc3ccccc3c21)NCc1ccccc1Cl
InChIKey: WSZJRGCBFMXQQS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.97, ALogP 4.54, HBA 6, HBD 1, PSA 73.1, QED 0.37
Compound (SMILES): COC(=O)c1c(-c2ccc(SC)cc2)sc2ccc(OC)cc12
InChIKey: YMDDDGJIPJHXNM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.46, ALogP 5.09, HBA 5, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: KIQSFUOATLEJCQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 269.35, ALogP 4.07, HBA 2, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCc3ccccc3)o2)cc1
InChIKey: DVJRHQOHLBWHKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.52, ALogP 5.1, HBA 6, HBD 1, PSA 81.43, QED 0.44
Compound (SMILES): Nc1cccc(C#Cc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: FWVKJVWJZPAFMR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.34, ALogP 3.93, HBA 3, HBD 1, PSA 56.23, QED 0.3
Compound (SMILES): CCC1CN(C(=O)NCc2cccc(OC)c2)c2ccccc2O1
InChIKey: BNTWVWCFVLUJMY-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 326.4, ALogP 3.58, HBA 3, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): Cc1cc(C)n2nc(CNS(=O)(=O)c3ccccc3)nc2n1
InChIKey: FVXPVBLEHLDTQB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.37, ALogP 1.22, HBA 6, HBD 1, PSA 89.25, QED 0.78
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1
InChIKey: AVDLDRLZIWVTFP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.79, ALogP 2.9, HBA 3, HBD 0, PSA 53.76, QED 0.85
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1ncc2c(C)n(Cc3ccc(F)cc3)c(C)c2c1=O
InChIKey: FKSGVCVGWGTIIL-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 462.48, ALogP 3.43, HBA 7, HBD 1, PSA 95.22, QED 0.44
Compound (SMILES): CC(=O)Oc1cc2c(c(C)c1OC(C)=O)CC=C1[C@]3(C)CC[C@]4(C)CC[C@@](C)(C(=O)O)CC4[C@]3(C)CC[C@]12C
InChIKey: SAOOBRUHTPONGX-RTXGFNIYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 536.71, ALogP 7.08, HBA 5, HBD 1, PSA 89.9, QED 0.25
Compound (SMILES): CCOc1cccc2sc(N3CCN(C(=O)c4ccc5c(c4)CCCC5)CC3)nc12
InChIKey: USNRMOKLDKPYDH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.57, ALogP 4.54, HBA 5, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: XDPFLUWSBCKJLD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.39, ALogP 3.39, HBA 6, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIKey: UFTYUSBGZCJUOW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.82, ALogP 1.9, HBA 5, HBD 2, PSA 96.97, QED 0.77
Compound (SMILES): COc1ccc(CCC2(C)NC(=O)N(C(C)C(=O)N3c4ccccc4CC3C)C2=O)cc1
InChIKey: IEEFNQLQRLGHNH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.52, ALogP 3.3, HBA 4, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): COc1ccccc1-c1cncnc1-n1ccnc1
InChIKey: VGBITZYUTVOJFE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): COc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1
InChIKey: YMMHHQAJQVMUKV-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 418.84, ALogP 4.49, HBA 7, HBD 0, PSA 75.08, QED 0.43
Compound (SMILES): Cc1ccc(CSc2nnc(CCNC(=O)OC(C)(C)C)o2)cc1
InChIKey: VPRHBGRMVPOWOV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.46, ALogP 3.74, HBA 6, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: MXGBXUOMAANQEX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.6, ALogP 4.15, HBA 8, HBD 1, PSA 97.67, QED 0.32
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccc(Br)c3)nc1-2
InChIKey: YNELWNRWAFMXHU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.29, ALogP 4.74, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Cc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)sc2cc1C
InChIKey: MVTIWSCUGSILOZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.44, ALogP 3.47, HBA 5, HBD 0, PSA 49.58, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN3C(=O)CSc4c3c(C)nn4-c3ccccc3)CC2)cc1
InChIKey: RMPPWOGJTLQKCK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.59, ALogP 2.98, HBA 7, HBD 0, PSA 70.91, QED 0.56
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1C(=O)C(C)N=C(c2ccccc2)c2ccccc21
InChIKey: RURKAQDHVRJENY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.92, ALogP 4.86, HBA 3, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): COC(=O)C1CN(C(=O)COc2ccccc2)c2ccccc2O1
InChIKey: MNMDXZIVJTXGLP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.34, ALogP 2.03, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): Cc1ccc(CNc2ncnc3onc(-c4ccc(F)cc4)c23)cc1
InChIKey: VTQWKPXPONMPCA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 334.35, ALogP 4.34, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: SIYOTDUYJCWRCD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 588.58, ALogP 4.31, HBA 6, HBD 1, PSA 91.72, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)n(Cc1cccc(C(F)(F)F)c1)c(=O)n1nc(-c3ccccc3)nc21
InChIKey: FFQDKDZNRQKBDE-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 = 1000000 nM (pChEMBL 3)
Descriptors: MW 480.45, ALogP 4.8, HBA 7, HBD 0, PSA 70.65, QED 0.36
Compound (SMILES): CCC(C)NC(=O)c1ccc2nc(CCc3ccccc3)oc2c1
InChIKey: JKUCNNODVLDULQ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 322.41, ALogP 4.14, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): Cc1nn(C(C)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(=O)c2cc3occc3n12
InChIKey: JCRNRWQQVWLBAP-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 439.9, ALogP 3.11, HBA 7, HBD 0, PSA 75.99, QED 0.49