lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)cc1
InChIKey: ZQZXRTANDFLZEZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cc(Cl)ccc1Cl
InChIKey: XLDUADFIFCUNQA-IFRROFPPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.21, ALogP 3.87, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)cc1
InChIKey: OFERTIRIUGEPDG-RQZCQDPDSA-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.37, ALogP 1.64, HBA 5, HBD 2, PSA 79.79, QED 0.63
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)c1
InChIKey: VTFVRPCGZDKONQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.53, ALogP 1.99, HBA 8, HBD 2, PSA 106.2, QED 0.58
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(Br)cnn2C)c1
InChIKey: AWLUJLUJALFPRB-FSJBWODESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.34, ALogP 3.71, HBA 5, HBD 2, PSA 88.38, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: RVGUOGKHOQIMIO-LDADJPATSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.39, ALogP 2.38, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)cc1OC
InChIKey: MKOVQGDBYYDIDY-DHRITJCHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.44, ALogP 2.4, HBA 8, HBD 2, PSA 128.46, QED 0.22
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc(-c3ccccc3)cc2)c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: ZKQDGCIAUMCNPB-WTNJSQHKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 542.61, ALogP 2.79, HBA 8, HBD 1, PSA 95.86, QED 0.34
Compound (SMILES): COc1ccc(CCCC(=O)N/N=C/c2ccc(C)cc2)cc1
InChIKey: BCRRNWMYLSCJLM-XSFVSMFZSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 310.4, ALogP 3.48, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): O=C(CCCCCNC(=O)c1ccccc1Cl)N/N=C/c1ccco1
InChIKey: DAKRWPZDECCFGN-FYJGNVAPSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.83, ALogP 3.37, HBA 4, HBD 2, PSA 83.7, QED 0.41
Compound (SMILES): Cc1ccc(NC2=CC(=O)OC(C)C2)cc1
InChIKey: BMXLBENZQWZURO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.27, ALogP 2.63, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): COc1cc(/C=N\NS(=O)(=O)c2ccccc2)cc(OC)c1OC
InChIKey: RBKRKGPHWHICOM-BOPFTXTBSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP 2.02, HBA 6, HBD 1, PSA 86.22, QED 0.61
Compound (SMILES): COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)c1
InChIKey: VXDPKWWTKCHLHG-GGQBFWCMSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.52, ALogP 1.27, HBA 7, HBD 0, PSA 84.56, QED 0.6
Compound (SMILES): CCO/C(O)=C(C#N)/C=N/c1ccsc1C(=O)OC
InChIKey: MIVGMSFBTPQSJX-KSOXWRQVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.31, ALogP 2.57, HBA 7, HBD 1, PSA 91.91, QED 0.39
Compound (SMILES): CCOc1ccc(N/N=C(\C(C)=O)C(=S)Nc2ccccc2)cc1
InChIKey: WSFIPLRQPJLAOU-HEHNFIMWSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.44, ALogP 3.88, HBA 5, HBD 2, PSA 62.72, QED 0.45
Compound (SMILES): CCOC(=O)C(/C=N/c1ccccc1N1CCOCC1)=C(\O)OCC
InChIKey: UXKMTRXFSQHTCD-SQWZYUPQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.4, ALogP 2.59, HBA 7, HBD 1, PSA 80.59, QED 0.35
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)/N=C/N(C)C)c1
InChIKey: LFDWKXJHJIDDKC-VCHYOVAHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.33, ALogP 2.28, HBA 2, HBD 1, PSA 65.53, QED 0.53
Compound (SMILES): Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccc(Cl)cc1
InChIKey: KYRNWYOEFCYHDC-OKCVXOCRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 482.97, ALogP 5.37, HBA 5, HBD 1, PSA 68.39, QED 0.21
Compound (SMILES): COC(=O)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: SZZCGVVVKOLNHG-XQNSMLJCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.52, ALogP 3.08, HBA 9, HBD 1, PSA 95.84, QED 0.43
Compound (SMILES): CNC(=O)C1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1
InChIKey: SZLQKCPICGLHIF-GYHWCHFESA-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 427.53, ALogP 3.01, HBA 6, HBD 1, PSA 80.23, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: MUAVRJSAOCWYRE-QURGRASLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.54, ALogP 3.45, HBA 4, HBD 0, PSA 83.88, QED 0.46
Compound (SMILES): CC1C/C(=N\NC(=O)c2cccnc2)CC(C)(C)C1
InChIKey: PDPCGBLSAWOQPO-GHRIWEEISA-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 259.35, ALogP 3.01, HBA 3, HBD 1, PSA 54.35, QED 0.83
Compound (SMILES): CC1(C)CC(O)=C(C(=O)Cc2ccccc2)/C(=N\CCCCCC(=O)O)C1
InChIKey: OACHOJHCRKMHAK-QJOMJCCJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 371.48, ALogP 4.52, HBA 4, HBD 2, PSA 86.96, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(Cl)cc2)cc1
InChIKey: XCZBAUGWOGJICT-MZJWZYIUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.99, ALogP 4.84, HBA 7, HBD 2, PSA 109.47, QED 0.2
Compound (SMILES): CCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: RWTJBAJUMGQDBV-SILNSSARSA-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 480.42, ALogP 3.5, HBA 7, HBD 1, PSA 103.75, QED 0.55
Compound (SMILES): COc1cccc(/C=N/Nc2ccc(Cl)nn2)c1
InChIKey: VNGRYLXKJIDQCK-RIYZIHGNSA-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 262.7, ALogP 2.58, HBA 5, HBD 1, PSA 59.4, QED 0.68
Compound (SMILES): CC(C)(/C=N/O)/[N+]([O-])=C/c1ccccc1C(F)(F)F
InChIKey: PYBLXIRNSRLGFA-SQVFTCCMSA-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 274.24, ALogP 2.87, HBA 3, HBD 1, PSA 58.66, QED 0.3
Compound (SMILES): CCOC(=O)C(=O)/C(C#N)=C/Nc1cc(C)cc(C)c1
InChIKey: XNUHUNYEVQMLKR-FMIVXFBMSA-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 272.3, ALogP 2.26, HBA 5, HBD 1, PSA 79.19, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2cccnc2)cc1
InChIKey: PMQPVPKXDUISEM-GDNBJRDFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.33, ALogP 1.7, HBA 4, HBD 1, PSA 71.42, QED 0.68
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1cc(C)c2cc(C)cc(C)c2n1
InChIKey: VSFPNYLLNLGKIB-FYWRMAATSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.44, ALogP 3.58, HBA 5, HBD 1, PSA 79.77, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: OQBDQBYNGRRUOZ-HYARGMPZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.44, ALogP 4.15, HBA 4, HBD 2, PSA 70.56, QED 0.53
Compound (SMILES): O=S(=O)(/N=C(\c1ccccc1)N1CCOCC1)c1cccs1
InChIKey: LXCQOWMXWYETJC-FOCLMDBBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.44, ALogP 2.22, HBA 4, HBD 0, PSA 58.97, QED 0.64
Compound (SMILES): CC(/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)=C\c1ccccc1
InChIKey: CJGRKARUBGHXHK-NMQAQMFOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.33, ALogP 3.41, HBA 4, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccncc2)cc1
InChIKey: BWXWFSOQOYUPBD-YBFXNURJSA-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 296.33, ALogP 2.19, HBA 4, HBD 2, PSA 83.45, QED 0.67
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1
InChIKey: FSQVHLHHCYBKHC-KEBDBYFISA-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 393.24, ALogP 2.96, HBA 5, HBD 2, PSA 80.15, QED 0.43
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: NAOJAMCZYWWRQG-LFIBNONCSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 318.35, ALogP 2.12, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)C(=O)N/N=C/c1ccc(Br)cc1
InChIKey: RWKRFZKIZRSRCJ-OVCLIPMQSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.19, ALogP 1.81, HBA 3, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1nnc(CC)s1
InChIKey: HVGRQWLDVWIZJT-MTWLZLATSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.55, ALogP 3.96, HBA 7, HBD 0, PSA 61.69, QED 0.54
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)N/N=C/c3ccccc3F)nc2n1
InChIKey: MJCRUGNTUHDFME-QGMBQPNBSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.4, ALogP 2.12, HBA 7, HBD 1, PSA 84.54, QED 0.43
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Cl)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: UVEXAXVRGHVBDC-YDZHTSKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.82, ALogP 4.34, HBA 4, HBD 2, PSA 83.7, QED 0.51
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2sccc2C)cc1Cn1nc(C)cc1C
InChIKey: VOOGXAIGGCDCBV-NHDPSOOVSA-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 382.49, ALogP 3.69, HBA 6, HBD 1, PSA 68.51, QED 0.52
Compound (SMILES): C=CCc1cccc(/C=N/c2ccc(C)cc2Br)c1O
InChIKey: YSWWASCLSKNMKN-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.23, ALogP 4.94, HBA 2, HBD 1, PSA 32.59, QED 0.62
Compound (SMILES): O=C1CCC/C(=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1
InChIKey: NHONYNQEJPMGQE-JXAWBTAJSA-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 391.47, ALogP 2.78, HBA 6, HBD 2, PSA 104.7, QED 0.76
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c1
InChIKey: OVMZYEZFWNIAQU-DJKKODMXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.31, ALogP 2.34, HBA 4, HBD 2, PSA 79.37, QED 0.57
Compound (SMILES): Oc1ccccc1/C=N/n1c2ccccc2c2ccccc21
InChIKey: QHQJGFQRVILUJG-DEDYPNTBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.33, ALogP 4.38, HBA 3, HBD 1, PSA 37.52, QED 0.55
Compound (SMILES): COc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: NJBZOASURVRLDI-MHWRWJLKSA-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 320.37, ALogP 2.02, HBA 5, HBD 2, PSA 87.99, QED 0.65
Compound (SMILES): COCCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(OC)ccc21
InChIKey: MTJVIPIGIULACQ-LNVKXUELSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 451.61, ALogP 2.97, HBA 7, HBD 1, PSA 81.92, QED 0.63
Compound (SMILES): CC(/N=c1\ccccn1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccco1
InChIKey: KXEUIJWKGSCQCR-HAVVHWLPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.35, ALogP 4.84, HBA 4, HBD 1, PSA 59.53, QED 0.71
Compound (SMILES): Cc1ccc2cc(/C=N/NC(=O)c3ccc(F)cc3)c(Cl)nc2c1
InChIKey: OZYNTIYJGGTVCX-UFFVCSGVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.77, ALogP 4.1, HBA 3, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): Oc1cccc(/C=N/Cc2ccccc2)c1
InChIKey: DFEGWIDUPWZZFT-RVDMUPIBSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 211.26, ALogP 3.01, HBA 2, HBD 1, PSA 32.59, QED 0.78
Compound (SMILES): COC(=O)C1C(O)=C(/C=N/c2ccc3ccccc3c2)C(=O)CC1(C)C
InChIKey: ACBQKYZKHXCMSW-WSDLNYQXSA-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 351.4, ALogP 4.14, HBA 5, HBD 1, PSA 75.96, QED 0.67
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(=O)N/N=C/C=C/c1ccccc1
InChIKey: OYGBVUCYCIZDKL-AIDHTSIMSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.41, ALogP 2.31, HBA 4, HBD 2, PSA 79.79, QED 0.57
Compound (SMILES): C/C(CCc1c[nH]c2ccccc12)=N\O
InChIKey: MAIWVLSTHAALPQ-NTEUORMPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 202.26, ALogP 2.95, HBA 2, HBD 2, PSA 48.38, QED 0.45
Compound (SMILES): C/C(=N/OC(=O)c1ccc(C)cc1)C(=O)c1ccc(Br)cc1
InChIKey: JBDVIJOZWWODDT-UNOMPAQXSA-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 360.21, ALogP 4.17, HBA 4, HBD 0, PSA 55.73, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C
InChIKey: SGLLXCIDTBFLLX-WOJGMQOQSA-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 329.43, ALogP 3.23, HBA 4, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1
InChIKey: JSILCCAFIJDMKA-LNVKXUELSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.48, ALogP 3.4, HBA 7, HBD 1, PSA 89.46, QED 0.79
Compound (SMILES): O=C(Nc1cccnc1)/C(=N/Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccccc1
InChIKey: MAQGGHLEDDUYAG-RDRPBHBLSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 446.82, ALogP 5.04, HBA 5, HBD 2, PSA 83.45, QED 0.24
Compound (SMILES): C/N=C/C1=C(O)c2ccccc2C1=O
InChIKey: BCXATVHLOPBFLK-WUXMJOGZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.2, ALogP 1.85, HBA 3, HBD 1, PSA 49.66, QED 0.68
Compound (SMILES): CC1(C)Cc2c(sc(/N=C/N3CCOCC3)c2C#N)C(C)(C)N1
InChIKey: DDUSAGRCHSZJGP-YBFXNURJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.47, ALogP 2.77, HBA 5, HBD 1, PSA 60.65, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccncc2)n1
InChIKey: KCKDGTWYHOHJBD-RIYZIHGNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.27, ALogP 1.93, HBA 5, HBD 1, PSA 63.06, QED 0.64
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cccnc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: IRHQDHFWMOTNNG-VULFUBBASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.41, ALogP 3.78, HBA 5, HBD 1, PSA 75.83, QED 0.31
Compound (SMILES): CCCCCC/N=C(/C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: LIVKHWSOQCKQLZ-UNOMPAQXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.43, ALogP 3.63, HBA 5, HBD 1, PSA 75.96, QED 0.44
Compound (SMILES): CCOc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCc1ccc(F)cc1
InChIKey: YWDJUHZUNVEBOF-OYKKKHCWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.47, ALogP 2.59, HBA 6, HBD 1, PSA 72.39, QED 0.5
Compound (SMILES): O=C(N/N=C/c1nn(-c2ccccc2)cc1-c1ccccc1)c1ccncc1
InChIKey: PGJOPDJMHVTOPJ-BUVRLJJBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.41, ALogP 3.7, HBA 5, HBD 1, PSA 72.17, QED 0.43
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cccc(O)c1
InChIKey: MTTWRIJLHOPIEN-YBFXNURJSA-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 321.34, ALogP 3.12, HBA 5, HBD 2, PSA 87.72, QED 0.57
Compound (SMILES): Cc1cccc(/C=N\NC(=O)c2csnn2)c1
InChIKey: CUXOHEUWKLHJRR-SDQBBNPISA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.61, HBA 5, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): COC(=O)/C=C1\SC(N/N=C/c2ccccc2)=NC1=O
InChIKey: ZMJOWBVJCSXFIQ-GBJAUHPPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 1.3, HBA 6, HBD 1, PSA 80.12, QED 0.39
Compound (SMILES): O=C1CCCCC/C1=N/Nc1ccc(OCc2ccccc2)cc1
InChIKey: WZQMGSNYHIAFHE-QOCHGBHMSA-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 322.41, ALogP 4.57, HBA 4, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)C(N)=O)ccc1OC(=O)c1cccs1
InChIKey: UAAMWUXDWGJJIL-CAOOACKPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 347.35, ALogP 0.91, HBA 7, HBD 2, PSA 120.08, QED 0.27
Compound (SMILES): Oc1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1
InChIKey: QBKQLNDUVGBJQB-QGOAFFKASA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.35, ALogP 1.94, HBA 5, HBD 1, PSA 51.96, QED 0.87
Compound (SMILES): O=C(N/N=C\c1cccnc1)c1ccc(Br)s1
InChIKey: URYIQHKYVPYKSD-AUWJEWJLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.18, ALogP 2.67, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): NC(=O)c1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1
InChIKey: RRSJFCZUAOKWEF-CNHKJKLMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.15, ALogP 3.55, HBA 3, HBD 2, PSA 75.68, QED 0.85
Compound (SMILES): CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1F
InChIKey: ZANJOTKCEGLYKE-ZVBGSRNCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.24, ALogP 3.57, HBA 4, HBD 2, PSA 85.94, QED 0.54
Compound (SMILES): CCOc1ccc(CC(=O)N/N=C/c2cccnc2)cc1OCC
InChIKey: QIFDPOGJWHAAIY-DEDYPNTBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.38, ALogP 2.57, HBA 5, HBD 1, PSA 72.81, QED 0.6
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc[nH]2)cc1
InChIKey: FSLCEEGHUDKPHN-OQLLNIDSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.27, ALogP 1.79, HBA 3, HBD 2, PSA 66.48, QED 0.63
Compound (SMILES): C/C(=N\Nc1c([N+](=O)[O-])c(C)nn1C)c1ccc(F)cc1F
InChIKey: OFFWWSNZKJRETB-FRKPEAEDSA-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 309.28, ALogP 2.75, HBA 6, HBD 1, PSA 85.35, QED 0.53
Compound (SMILES): CC(=N\Nc1ccccc1)/C(=N/O)C(=O)Nc1ccccc1
InChIKey: IQRAHLCXWWBGLE-ULERMCTBSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.33, ALogP 2.94, HBA 5, HBD 3, PSA 86.08, QED 0.45
Compound (SMILES): COc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC
InChIKey: JIZLEFWLCYQGHQ-YBFXNURJSA-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 389.43, ALogP 2.13, HBA 7, HBD 0, PSA 89.79, QED 0.57
Compound (SMILES): C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21
InChIKey: XDWROAMCUAQPOX-VLGSPTGOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.45, ALogP -0.44, HBA 7, HBD 1, PSA 131.9, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccc(C)n1
InChIKey: FQYARWLCOUXURS-OBGWFSINSA-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 344.41, ALogP 3.59, HBA 6, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): CCCc1noc2c1/C(=N\O)CC(c1ccccc1)C2
InChIKey: AXJATIZSPNEBAD-VKAVYKQESA-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 270.33, ALogP 3.54, HBA 4, HBD 1, PSA 58.62, QED 0.69
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2cn(C)c3ccccc23)c([N+](=O)[O-])c1
InChIKey: IJWXSUZEAQBMFD-JMIUGGIZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.38, ALogP 2.92, HBA 6, HBD 1, PSA 98.76, QED 0.41
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: YNYVXYLVZGNVGT-VCHYOVAHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.32, ALogP 2.85, HBA 5, HBD 1, PSA 89.53, QED 0.45
Compound (SMILES): Cc1cccc(/C=N/c2ccc3c(c2)oc2ccccc23)c1O
InChIKey: KNXMSTFUMDMDMH-CIAFOILYSA-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 301.35, ALogP 5.35, HBA 3, HBD 1, PSA 45.73, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CC(C)C)cc1
InChIKey: IWRAIPZUZMUDKV-SFQUDFHCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.4, ALogP 3.03, HBA 3, HBD 1, PSA 44.7, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)c1
InChIKey: VCBSCHVKIUGERP-NJNXFGOHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 454.94, ALogP 3.39, HBA 4, HBD 0, PSA 82.41, QED 0.71
Compound (SMILES): Cc1nc2ccccc2cc1C(=O)N/N=C/c1ccco1
InChIKey: MRODCHBJVPJPEY-LICLKQGHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.3, ALogP 2.9, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: RVUHHOFBEURPGQ-CIAFOILYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 7550 nM (pChEMBL 5.122000217437744)
Descriptors: MW 383.86, ALogP 4.42, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(/C(=N/N=C/c2ccccc2Br)C23CN4CN(CN(C4)C2)C3)c1
InChIKey: AOOMTTVLHVVELJ-LNYFBRRSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 469.34, ALogP 2.99, HBA 7, HBD 0, PSA 77.58, QED 0.38
Compound (SMILES): C(=N/n1cnnc1)\c1cccs1
InChIKey: PJAGEXMIPIJTKK-ONNFQVAWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 178.22, ALogP 1.22, HBA 5, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1cccs1
InChIKey: NMUKGJWVGZKRSV-VIZOYTHASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.19, ALogP 4.29, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c1
InChIKey: ZZDYXLWJOURXKW-AWQFTUOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.34, ALogP 2.34, HBA 5, HBD 2, PSA 88.6, QED 0.56
Compound (SMILES): N=C1/C(=N\Nc2ccccc2F)C(=O)NN1c1ccccc1
InChIKey: KMQCLTHPCUOTPC-QFVQXBGYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.29, ALogP 2.12, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): Cc1nn(C)cc1/C=N\NC(=O)c1csc2c1CCCC2
InChIKey: WSVYNTLWTOWPFD-APSNUPSMSA-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 302.4, ALogP 2.43, HBA 5, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1ccco1
InChIKey: KDUWOJQUECBSSR-XYOKQWHBSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 217.23, ALogP 1.38, HBA 4, HBD 1, PSA 59.53, QED 0.62
Compound (SMILES): COc1cc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc(OC)c1OC
InChIKey: DTKNAAXREWDABP-KKNNLYGJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.46, ALogP 1.69, HBA 6, HBD 1, PSA 77.62, QED 0.86