lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(/C=N/c2cc(C)cc(C)c2O)c1O
InChIKey: XLNMAUXMYJSXSS-VCHYOVAHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 285.34, ALogP 3.86, HBA 4, HBD 2, PSA 62.05, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)O/N=C2\C(=O)N(C)c3ccccc32)c1
InChIKey: IJHNNYZJAPTFPJ-SDXDJHTJSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.31, ALogP 2.53, HBA 4, HBD 0, PSA 58.97, QED 0.63
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1nccs1
InChIKey: RPRCLWZSHQECQD-CXUHLZMHSA-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 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: GAUVTANYBPNLLZ-XDHOZWIPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.37, ALogP 4.13, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)N/N=C/C=C\c2ccco2)nc2ccccc21
InChIKey: IHJRLNBTPLXJDI-KZZJTBKTSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.41, ALogP 3.07, HBA 6, HBD 1, PSA 72.42, QED 0.43
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: NMXNPWKITYWSKN-FYJGNVAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.49, ALogP 0.91, HBA 8, HBD 4, PSA 148.76, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(O)c1
InChIKey: XQOKEALRIAEASJ-XDHOZWIPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.4, ALogP 3.56, HBA 5, HBD 3, PSA 76.54, QED 0.48
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C=C/c1ccco1
InChIKey: HTQHGHNAJKTWPN-QGUONYHJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.32, ALogP 2.7, HBA 4, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Brc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1
InChIKey: JBUSEXSUGVMELD-YDZHTSKRSA-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 404.27, ALogP 4.9, HBA 5, HBD 1, PSA 63.06, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: GFKPOHYPSCNWCD-YBFXNURJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7327.53 nM (pChEMBL 5.130000114440918)
Descriptors: MW 407.45, ALogP 1.6, HBA 7, HBD 4, PSA 139.53, QED 0.31
Compound (SMILES): NC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: KJQCJIXHMGBMJO-VGOFMYFVSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  2470 nM (pChEMBL 5.60699987411499)
Descriptors: MW 275.29, ALogP 2.51, HBA 5, HBD 1, PSA 98.59, QED 0.53
Compound (SMILES): Cc1nnc(N/N=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1N.Cl
InChIKey: ZHOWYGHZCHBCEC-CSFJJMQLSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 391.26, ALogP 3.63, HBA 7, HBD 2, PSA 90.35, QED 0.38
Compound (SMILES): CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1
InChIKey: CLQYYXUSAQGRMT-YBFXNURJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.31, ALogP 3.41, HBA 6, HBD 0, PSA 77.58, QED 0.54
Compound (SMILES): Cc1nnc(N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)n1N.Cl
InChIKey: FKNRSCQQAQKSCH-LIUCOPNQSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.32, ALogP 1.7, HBA 8, HBD 3, PSA 131.56, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: RWYUEZZUMCZNTB-RQZCQDPDSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 410.48, ALogP 1.37, HBA 7, HBD 5, PSA 134.49, QED 0.22
Compound (SMILES): Cc1ccc(NC2=C/C(=N\S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1
InChIKey: LCGOLHKLWOZZSZ-LYBHJNIJSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 422.53, ALogP 4.74, HBA 5, HBD 1, PSA 75.6, QED 0.66
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/n3cnnc3S)ccc21
InChIKey: KCJIZLQAQCRQJK-VXLYETTFSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.41, ALogP 3.58, HBA 6, HBD 1, PSA 48, QED 0.46
Compound (SMILES): Oc1ccc(/C=N/c2ccc3ncccc3c2)c(O)c1
InChIKey: UOPYWJIBUUJJDQ-VCHYOVAHSA-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 264.28, ALogP 3.4, HBA 4, HBD 2, PSA 65.71, QED 0.7
Compound (SMILES): Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C\c1cccs1
InChIKey: PUWBYRYCTCLZNB-YQLNASGTSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10200 nM (pChEMBL 4.991000175476074)
Descriptors: MW 342.24, ALogP 4.77, HBA 3, HBD 1, PSA 24.39, QED 0.37
Compound (SMILES): COc1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1
InChIKey: OXCULTGVCIXFKL-YDZHTSKRSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.47, ALogP 3.58, HBA 10, HBD 3, PSA 122.37, QED 0.3
Compound (SMILES): CCCCN(CCCC)C(=S)N/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: PMLKHHBTXYOILZ-RCCKNPSSSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 387.55, ALogP 4, HBA 5, HBD 2, PSA 65.68, QED 0.39
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccc(OC)cc1
InChIKey: YYBJSLUUCKLZIJ-RMLRFSFXSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14600 nM (pChEMBL 4.835999965667725)
Descriptors: MW 498.5, ALogP 3.22, HBA 9, HBD 0, PSA 117.4, QED 0.26
Compound (SMILES): CCN(CC)CCNC(=O)CCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O
InChIKey: GQDHBRVZHCFHCD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.59, ALogP 3.18, HBA 6, HBD 3, PSA 95.15, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)c(S)c1/C=N/c1cccc([N+](=O)[O-])c1
InChIKey: HRSNMDNJDZVCKQ-WOJGMQOQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.39, ALogP 4.13, HBA 6, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): Oc1cccc(/C=N/Cc2ccccc2)c1O
InChIKey: KPXVMHSEGZWIOA-XNTDXEJSSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 227.26, ALogP 2.72, HBA 3, HBD 2, PSA 52.82, QED 0.63
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nn(-c3ccccc3)c(=O)c3c(N)scc23)cc1
InChIKey: CBVONXPKGLUAFJ-FOKLQQMPSA-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 419.47, ALogP 2.8, HBA 8, HBD 2, PSA 111.6, QED 0.38
Compound (SMILES): CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1
InChIKey: XJQCHMWUHJXDOM-HNENSFHCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.45, ALogP 3.25, HBA 6, HBD 1, PSA 67.98, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/C1=Cc2ccccc2OC1C
InChIKey: SNOKPOBGFORGGR-MVJLSESPSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 401.51, ALogP 3.89, HBA 5, HBD 2, PSA 89.02, QED 0.56
Compound (SMILES): COC(=O)c1cccc(Cn2c(Cl)c(/C=N/Nc3ccccc3C)sc2=O)c1
InChIKey: DGKHGJPNZXTUPV-SSDVNMTOSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 415.9, ALogP 4.15, HBA 7, HBD 1, PSA 72.69, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc3ccccc3n2)o1
InChIKey: JFHKFWQDHDEOON-MHWRWJLKSA-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 251.29, ALogP 3.58, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): Cn1c(N/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: NZQHJAWSFQBHBZ-YBFXNURJSA-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 289.34, ALogP 3.5, HBA 4, HBD 2, PSA 58, QED 0.45
Compound (SMILES): COc1cc(/C=N/O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: VUMURMIANPQZCK-RQZCQDPDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.3, ALogP 2.78, HBA 5, HBD 2, PSA 88.35, QED 0.49
Compound (SMILES): C=CCn1c(-c2ccc(OC)c(OC)c2)cs/c1=N\c1ccccn1
InChIKey: YFCVUMHBJSILIC-VZCXRCSSSA-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 353.45, ALogP 4.05, HBA 6, HBD 0, PSA 48.64, QED 0.63
Compound (SMILES): C/C(=N\Cc1ccco1)c1c(C)nn(-c2nc3ccccc3s2)c1O
InChIKey: KVZKQRJHGIFKAM-YBFXNURJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.42, ALogP 4.1, HBA 7, HBD 1, PSA 76.44, QED 0.56
Compound (SMILES): COc1ccc(O)c(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)c1
InChIKey: RICQQHOHCJAIGC-RQZCQDPDSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.42, ALogP 2.79, HBA 6, HBD 1, PSA 63.83, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N\C(C)=O
InChIKey: JBYMTZHPNZIZJG-QOCHGBHMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.43, ALogP 1.45, HBA 8, HBD 0, PSA 104.26, QED 0.48
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/C(Cl)=C/c1ccccc1
InChIKey: FBZXVLKGAAWMCE-UIGHHBECSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.74, ALogP 2.04, HBA 4, HBD 3, PSA 90.37, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: CQKLVJYDMLDRIW-KGENOOAVSA-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 = 792.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.43, ALogP 5.07, HBA 2, HBD 1, PSA 31.39, QED 0.66
Compound (SMILES): O=c1c2ccccc2nc(N/N=C/c2c(O)ccc3ccccc23)n1O
InChIKey: CJYCDMVJYJXMEA-RGVLZGJSSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 18060 nM (pChEMBL 4.739999771118164)
Descriptors: MW 346.35, ALogP 2.94, HBA 7, HBD 3, PSA 99.74, QED 0.3
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: PZQXQAZDYXIOEM-KGENOOAVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.44, ALogP 1.47, HBA 7, HBD 4, PSA 108.63, QED 0.34
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
InChIKey: VWJXCHFLNCRZML-ZMOGYAJESA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 431.48, ALogP 3.78, HBA 8, HBD 1, PSA 116.37, QED 0.43
Compound (SMILES): O=c1/c(=C\c2ccc(O)cc2)sc2n1C(c1ccccc1)C(c1ccccc1)=NN=2
InChIKey: CTHGCMCEROPAJR-HMMYKYKNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.49, ALogP 3.07, HBA 6, HBD 1, PSA 66.95, QED 0.56
Compound (SMILES): Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccco1
InChIKey: WSFJMFPZQOFPCL-JVWAILMASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.52, ALogP 4.97, HBA 8, HBD 0, PSA 91.1, QED 0.28
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N/c1ccc(OC)cc1
InChIKey: ATCDJYGJIQHRAN-QLJNEMMGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 4.61, HBA 5, HBD 0, PSA 55.04, QED 0.73
Compound (SMILES): NC(=O)c1cc2ccc(O)cc2o/c1=N\c1ccccc1
InChIKey: HWFCJTQLOXHQHQ-VLGSPTGOSA-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.28, ALogP 2.47, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: ADXFRNKHMYIVPJ-OMCISZLKSA-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 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: BYBFFADTDWEVTC-MBTHVWNTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.52, ALogP 3.04, HBA 8, HBD 4, PSA 117.86, QED 0.23
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1-c1ccccc1)c1ccccn1
InChIKey: VKABLMHTJPKPGN-XQNSMLJCSA-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 345.4, ALogP 3.67, HBA 4, HBD 1, PSA 63.58, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIKey: WCQYZBJTRVFALE-AWNIVKPZSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2128 nM (pChEMBL 5.670000076293945)
Descriptors: MW 311.71, ALogP 3.97, HBA 6, HBD 0, PSA 98.64, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: PQOZMMUSTZMNTC-UFFVCSGVSA-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.24, ALogP 4.63, HBA 5, HBD 2, PSA 79.51, QED 0.49
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)CSC2=S)cc1
InChIKey: ONMVXTDDUBDSIB-SRZZPIQSSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 3.74, HBA 7, HBD 0, PSA 59.72, QED 0.48
Compound (SMILES): COc1ccc(N/N=C(/N=Nc2nc(C)cc(O)n2)c2ccccc2)cc1
InChIKey: PYKBAXLXTFFKFP-PCIKRKQGSA-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 = 23109.3 nM (pChEMBL 4.639999866485596)
Descriptors: MW 362.39, ALogP 4.06, HBA 7, HBD 2, PSA 104.35, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)c1cccs1
InChIKey: ISULXMXQGFOBNX-NTUHNPAUSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 291.29, ALogP 2.13, HBA 6, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)s1.O=S(=O)(O)O
InChIKey: LTWPRCKKDGFOBF-XHIXCECLSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  89220 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.32, ALogP 3.2, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: HOCMMTZZDZSGGP-MFKUBSTISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.42, ALogP 5.84, HBA 3, HBD 2, PSA 61.27, QED 0.4
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)o1
InChIKey: BVUAQJINEZJNCE-JYRVWZFOSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 95490 nM (pChEMBL 4.019999980926514)
Descriptors: MW 388.25, ALogP 3.03, HBA 6, HBD 0, PSA 60.4, QED 0.53
Compound (SMILES): Cc1c(/N=C2\C=CC(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: BPCUUELBULRONU-RELWKKBWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 343.39, ALogP 3.36, HBA 5, HBD 0, PSA 56.36, QED 0.72
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)c(O)c1
InChIKey: ZTQOSHKVUPVEBA-PCLIKHOPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.47, ALogP 3.44, HBA 5, HBD 3, PSA 86.08, QED 0.45
Compound (SMILES): Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: RKPVWVMSFURBEQ-DJKKODMXSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 313.74, ALogP 3.75, HBA 5, HBD 3, PSA 77.74, QED 0.39
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=N\c1ccc(N(C)C)cc1
InChIKey: XNLDSALKXMOTER-JXAWBTAJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.33, ALogP 1.66, HBA 5, HBD 0, PSA 76.77, QED 0.78
Compound (SMILES): C(=N/NC1=Nc2cccc3cccc1c23)\c1ccccn1
InChIKey: DNFFPBKFHTVMKK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.31, ALogP 3.25, HBA 4, HBD 1, PSA 49.64, QED 0.57
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: HXZOSAQONOPWMH-FEQCYUNNSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 279.32, ALogP 1.39, HBA 7, HBD 3, PSA 90.34, QED 0.57
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)C3COc4ccccc4O3)o2)c1
InChIKey: UQXXCSADSBHOBJ-SSDVNMTOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.37, ALogP 2.93, HBA 6, HBD 2, PSA 110.36, QED 0.51
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)c(OC)c1
InChIKey: BHIUFNZKXFDGDQ-RGVLZGJSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 366.43, ALogP 3.05, HBA 8, HBD 1, PSA 86.45, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
InChIKey: BQUUTNOUIXDXTN-NJNXFGOHSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2533 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.47, ALogP 3.77, HBA 6, HBD 2, PSA 105.06, QED 0.59
Compound (SMILES): O=C(N/N=C/C(Br)=C\c1ccccc1)c1[nH]nc2c1CCC2
InChIKey: YOXLOCCSYKQCIW-QLEPDINUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.23, ALogP 3.05, HBA 3, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1cccc(OC)c1
InChIKey: HAVMUTBUJTZUNH-SFQUDFHCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 2.4, HBA 8, HBD 0, PSA 83.03, QED 0.59
Compound (SMILES): COCC/N=C1/Sc2nc3c(C)cccc3cc2CN1Cc1ccco1
InChIKey: FIUFLAMLZBCURL-QZQOTICOSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  67490 nM (pChEMBL 4.171000003814697)
Descriptors: MW 367.47, ALogP 4.25, HBA 5, HBD 0, PSA 50.86, QED 0.63
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C\c2ccco2)nc2ccccc21
InChIKey: PPHVBWSUSWHLMJ-PJOPPIIISA-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 354.44, ALogP 3.56, HBA 6, HBD 1, PSA 72.42, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: ZLHIBKOWMNNATL-UDWIEESQSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 9714 nM (pChEMBL 5.010000228881836)
Descriptors: MW 330.4, ALogP 3.81, HBA 5, HBD 2, PSA 70.89, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1/N=C/C1=C(O)c2c(C)nn(-c3ccccn3)c2CC1
InChIKey: AKXYNCIRZOXPTK-ZMOGYAJESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.43, ALogP 3.98, HBA 7, HBD 1, PSA 89.6, QED 0.54
Compound (SMILES): C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccccn1
InChIKey: GMKYOCDOZCEJTE-WOJGMQOQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 297.31, ALogP 1.76, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): O=C(O)CC1SC(N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)=NC1=O
InChIKey: PFSZAHLIDIQZSD-CNHKJKLMSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.81, ALogP 2.9, HBA 8, HBD 2, PSA 147.4, QED 0.41
Compound (SMILES): CCOc1cccc(/C=N/c2cc(C)cc(C)c2O)c1O
InChIKey: XLNMAUXMYJSXSS-VCHYOVAHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.34, ALogP 3.86, HBA 4, HBD 2, PSA 62.05, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)O/N=C2\C(=O)N(C)c3ccccc32)c1
InChIKey: IJHNNYZJAPTFPJ-SDXDJHTJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.31, ALogP 2.53, HBA 4, HBD 0, PSA 58.97, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: GAUVTANYBPNLLZ-XDHOZWIPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.37, ALogP 4.13, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)N/N=C/C=C\c2ccco2)nc2ccccc21
InChIKey: IHJRLNBTPLXJDI-KZZJTBKTSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.41, ALogP 3.07, HBA 6, HBD 1, PSA 72.42, QED 0.43
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: NMXNPWKITYWSKN-FYJGNVAPSA-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 449.49, ALogP 0.91, HBA 8, HBD 4, PSA 148.76, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(O)c1
InChIKey: XQOKEALRIAEASJ-XDHOZWIPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.4, ALogP 3.56, HBA 5, HBD 3, PSA 76.54, QED 0.48
Compound (SMILES): Brc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1
InChIKey: JBUSEXSUGVMELD-YDZHTSKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.27, ALogP 4.9, HBA 5, HBD 1, PSA 63.06, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: GFKPOHYPSCNWCD-YBFXNURJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 407.45, ALogP 1.6, HBA 7, HBD 4, PSA 139.53, QED 0.31
Compound (SMILES): NC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: KJQCJIXHMGBMJO-VGOFMYFVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.29, ALogP 2.51, HBA 5, HBD 1, PSA 98.59, QED 0.53
Compound (SMILES): Cc1nnc(N/N=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1N.Cl
InChIKey: ZHOWYGHZCHBCEC-CSFJJMQLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.26, ALogP 3.63, HBA 7, HBD 2, PSA 90.35, QED 0.38
Compound (SMILES): CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1
InChIKey: CLQYYXUSAQGRMT-YBFXNURJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.31, ALogP 3.41, HBA 6, HBD 0, PSA 77.58, QED 0.54
Compound (SMILES): Cc1nnc(N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)n1N.Cl
InChIKey: FKNRSCQQAQKSCH-LIUCOPNQSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.32, ALogP 1.7, HBA 8, HBD 3, PSA 131.56, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: RWYUEZZUMCZNTB-RQZCQDPDSA-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 410.48, ALogP 1.37, HBA 7, HBD 5, PSA 134.49, QED 0.22
Compound (SMILES): Cc1ccc(NC2=C/C(=N\S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1
InChIKey: LCGOLHKLWOZZSZ-LYBHJNIJSA-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 tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.53, ALogP 4.74, HBA 5, HBD 1, PSA 75.6, QED 0.66
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/n3cnnc3S)ccc21
InChIKey: KCJIZLQAQCRQJK-VXLYETTFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.41, ALogP 3.58, HBA 6, HBD 1, PSA 48, QED 0.46
Compound (SMILES): Oc1ccc(/C=N/c2ccc3ncccc3c2)c(O)c1
InChIKey: UOPYWJIBUUJJDQ-VCHYOVAHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.28, ALogP 3.4, HBA 4, HBD 2, PSA 65.71, QED 0.7
Compound (SMILES): COc1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1
InChIKey: OXCULTGVCIXFKL-YDZHTSKRSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 10738 nM (pChEMBL 4.96999979019165)
Descriptors: MW 430.47, ALogP 3.58, HBA 10, HBD 3, PSA 122.37, QED 0.3