lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)s1
InChIKey: WDLAOEFBNHMFGM-QGOAFFKASA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.44, ALogP 3.21, HBA 4, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: JNFDGNHYPNTPHK-ZMOGYAJESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.54, ALogP 3.95, HBA 9, HBD 1, PSA 112.46, QED 0.4
Compound (SMILES): O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccccc2)CC1)N1CCCCC1
InChIKey: JUNICJLKXSNGQW-HAVVHWLPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.55, ALogP 2.41, HBA 6, HBD 0, PSA 69.11, QED 0.7
Compound (SMILES): CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC
InChIKey: ZZQFOZAQJLSISE-BSYVCWPDSA-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 399.49, ALogP 4.86, HBA 6, HBD 1, PSA 77.35, QED 0.52
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(=S)NC1/C=C/c1ccccc1
InChIKey: IATQJZNRBLYPMM-WHCIUJLISA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 302.4, ALogP 3.22, HBA 3, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: DSBPRQYPHHLMMI-KEBDBYFISA-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 352.35, ALogP 2.91, HBA 5, HBD 2, PSA 109.62, QED 0.4
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\C)N(C)C
InChIKey: WZCMVJLPLZEZLZ-GZTJUZNOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.36, ALogP 3.26, HBA 3, HBD 1, PSA 57.69, QED 0.54
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)CC(C)(C)CC1=O
InChIKey: HIFOLSOHPFEXTP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 361.39, ALogP 2.74, HBA 7, HBD 1, PSA 90.93, QED 0.49
Compound (SMILES): COc1cc(OC)c(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc1Br
InChIKey: GTLDIQWWVMOGAB-KEBDBYFISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.26, ALogP 3.19, HBA 5, HBD 2, PSA 89.02, QED 0.56
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2C)cc1
InChIKey: QOFVCXMGCDEXQF-YZSQISJMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.58, ALogP 2.41, HBA 11, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): CCNC(=O)CC1S/C(=N\c2cccc3ccccc23)N(C)C1=O
InChIKey: RANGYJHIQOHXNI-ZZEZOPTASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.44, ALogP 2.93, HBA 4, HBD 1, PSA 61.77, QED 0.93
Compound (SMILES): Cc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)cc1
InChIKey: USOSDEGBKLUUKI-OYKKKHCWSA-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 414.94, ALogP 4.04, HBA 4, HBD 2, PSA 75.49, QED 0.42
Compound (SMILES): Cc1ccc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)cc1
InChIKey: UUGOMZCDYAQXSI-STZFKDTASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.4, ALogP 2.19, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): C(=N/c1c(-c2ccccc2)nc2n1CCS2)\c1ccccc1
InChIKey: NCZYUPSBSUTUAH-CPNJWEJPSA-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 305.41, ALogP 4.41, HBA 4, HBD 0, PSA 30.18, QED 0.67
Compound (SMILES): COc1ccc(C2CC(=O)C(/C=N/CCN3CCNCC3)=C(O)C2)cc1OC
InChIKey: ISHFEKGONXIUQU-OEAKJJBVSA-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 387.48, ALogP 1.94, HBA 7, HBD 2, PSA 83.39, QED 0.7
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1ncc(-c2ccccc2)cn1
InChIKey: NJQDSAXXNJUAOZ-SRZZPIQSSA-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 369.22, ALogP 4.06, HBA 5, HBD 2, PSA 70.4, QED 0.54
Compound (SMILES): COc1ccc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c(O)c1
InChIKey: ILZNBVVKQJQTCX-DHRITJCHSA-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 403.51, ALogP 4.64, HBA 6, HBD 1, PSA 68.85, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2ccc(C)o2)cc1
InChIKey: NWRCGGPGEWHCSF-CXUHLZMHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.37, ALogP 3.33, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): C/C(=N\Nc1ccc(Cl)cc1)c1ccccn1.Cl
InChIKey: YCCXFPJUPRNBBU-QFHYWFJHSA-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 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 245.71, ALogP 3.57, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1
InChIKey: WMPVKBOHGIMWOY-PKNBQFBNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.64, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)c1
InChIKey: RFZYNRCVJIBQOW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.59, ALogP 2.29, HBA 6, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): COc1ccc(/C=N/n2cnc3c4cc(Br)ccc4nc-3c2O)cc1CN1CCOCC1
InChIKey: OUTQVWPKCYYSKO-RPPGKUMJSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.37, ALogP 3.73, HBA 8, HBD 1, PSA 85, QED 0.42
Compound (SMILES): COc1cc(/C=N/NC(=O)C(C)Nc2nnc(O)nc2O)ccc1O
InChIKey: IIWPZYQPHFVQGM-GIDUJCDVSA-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  57160 nM (pChEMBL 4.243000030517578)
Descriptors: MW 348.32, ALogP -0.05, HBA 10, HBD 5, PSA 162.08, QED 0.36
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CCC1CCCC1
InChIKey: AKHWRUKHYBCMRX-ZRDIBKRKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.32, ALogP 1.83, HBA 5, HBD 1, PSA 93.18, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(Br)s1
InChIKey: FIIBEFFHKUUWKK-LZYBPNLTSA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 357.66, ALogP 4.32, HBA 3, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): Cc1cc2ncn(/N=C/c3cc(Br)ccc3O)c2cc1C
InChIKey: MHDXWASTPAMUPA-UFWORHAWSA-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 344.21, ALogP 4, HBA 4, HBD 1, PSA 50.41, QED 0.71
Compound (SMILES): Cn1/c(=N\C(=O)CS(=O)(=O)c2ccccc2)sc2ccccc21
InChIKey: FYHRZKDFKARWFY-WUKNDPDISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.43, ALogP 2.14, HBA 5, HBD 0, PSA 68.5, QED 0.73
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1ccco1
InChIKey: ZBHZRCBFWSEHBP-MDWZMJQESA-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 243.29, ALogP 3.34, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: NXPJPYRNLGUSOF-MZJWZYIUSA-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 496.36, ALogP 3.92, HBA 5, HBD 2, PSA 89.02, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)O/N=C/c2c(C(F)(F)F)nn(C)c2Sc2ccc(Cl)cc2)cc1
InChIKey: SMERRBPSVMFUJP-OPEKNORGSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.87, ALogP 5.74, HBA 6, HBD 0, PSA 56.48, QED 0.28
Compound (SMILES): CCOC(=O)c1c(/N=C/c2cc(C)ccc2O)sc2c1CCN(C)C2
InChIKey: JYALPUJRYLTSNO-KEBDBYFISA-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 358.46, ALogP 3.68, HBA 6, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C
InChIKey: KPUYNVYGIPXASJ-FOKLQQMPSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.83, ALogP 2.5, HBA 5, HBD 3, PSA 112.55, QED 0.42
Compound (SMILES): CCOC(=O)/C(C#N)=C/N=c1/ccc(C)cn1C
InChIKey: KHZWEPGFJACMBA-QUHNVXOFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.28, ALogP 1.2, HBA 5, HBD 0, PSA 67.38, QED 0.46
Compound (SMILES): CCCCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
InChIKey: WTXIOUFQKMHTAM-VULFUBBASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 456.61, ALogP 4.24, HBA 5, HBD 3, PSA 83.98, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)C2CCCC2)cc1
InChIKey: DWAPMRQVZWYBJR-LDADJPATSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.39, ALogP 3.62, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)cc1
InChIKey: GYKGGCCJHKBXRG-KEBDBYFISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.36, ALogP 2.39, HBA 4, HBD 2, PSA 73.38, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(OC(F)(F)C(F)F)c2)cc1O
InChIKey: JIQIBUZKAGHGBJ-LSFURLLWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.3, ALogP 3.4, HBA 5, HBD 2, PSA 80.15, QED 0.43
Compound (SMILES): COc1cccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)c1
InChIKey: KPSORQUNWGSRHJ-ZMOGYAJESA-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 375.43, ALogP 3.51, HBA 7, HBD 0, PSA 66.46, QED 0.46
Compound (SMILES): O=C(N/N=C1\CCSC1)c1cc(Cl)ccc1O
InChIKey: MQRCYSCXVONNIK-MDWZMJQESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.74, ALogP 2.27, HBA 4, HBD 2, PSA 61.69, QED 0.81
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1OC
InChIKey: FOBSCGHEQXEELX-HYARGMPZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.51, ALogP 2.54, HBA 10, HBD 1, PSA 97.23, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)/N=C/C=C/c2ccccc2)cc1
InChIKey: HKBWIDLNEVXLTK-RZZDJWKDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.41, ALogP 3.31, HBA 3, HBD 0, PSA 49.74, QED 0.63
Compound (SMILES): Clc1ccc(-c2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1
InChIKey: CKBQHMOUKQZWHR-PCLIKHOPSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 468.95, ALogP 3.51, HBA 9, HBD 1, PSA 88.25, QED 0.43
Compound (SMILES): O=C(CC(=O)N/N=C\c1c(Cl)cccc1Cl)NCc1ccccc1
InChIKey: SONVDDIOMCJVPA-NHDPSOOVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.23, ALogP 3.15, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CCOc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc1
InChIKey: BFADEVVRIHTTJH-UDWIEESQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.35, ALogP 4.34, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NS(=O)(=O)c1ccc(Br)cc1
InChIKey: FUFXTVDTKNXZAT-RGVLZGJSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.75, ALogP 3.91, HBA 5, HBD 1, PSA 76.35, QED 0.47
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)o1
InChIKey: PGLCIZFGGGNUGT-GIDUJCDVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.19, ALogP 2.31, HBA 5, HBD 1, PSA 72.42, QED 0.69
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(OCCOc2ccccc2C)cc1
InChIKey: IVIVPEGOSRUGDT-KGENOOAVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.48, ALogP 3.27, HBA 4, HBD 2, PSA 54.88, QED 0.33
Compound (SMILES): COc1ccc(C)c2s/c(=N\C(=O)c3ccccc3)n(C)c12
InChIKey: HYFLCTRQSIZHPA-ZCXUNETKSA-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 312.39, ALogP 3.3, HBA 4, HBD 0, PSA 43.59, QED 0.73
Compound (SMILES): Cc1ccccc1/N=c1\cc(O)oc2ccccc12
InChIKey: KETFDVIBZCVBPX-SAPNQHFASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.29, ALogP 3.68, HBA 3, HBD 1, PSA 45.73, QED 0.72
Compound (SMILES): C/N=C1\S/C(=C\c2ccc(N3CCOCC3)c(F)c2)C(=O)N1C
InChIKey: NPTDQXSUQZRHQJ-FEGCFHEDSA-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 = 4936 nM (pChEMBL 5.309999942779541)
Descriptors: MW 335.4, ALogP 2.19, HBA 5, HBD 0, PSA 45.14, QED 0.78
Compound (SMILES): C/C(CCC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIKey: LGBVZRMZELLLTD-YVAJAGOTSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 635.71, ALogP 3.43, HBA 11, HBD 2, PSA 134.5, QED 0.12
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: CFAHHVLAVLQUGX-JFLMPSFJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.47, ALogP 4.79, HBA 6, HBD 1, PSA 82.04, QED 0.34
Compound (SMILES): CCCCCC(=O)N/N=C/c1ccc(N(C)C)cc1
InChIKey: IASOTHASKROFES-FOWTUZBSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.37, ALogP 2.78, HBA 3, HBD 1, PSA 44.7, QED 0.47
Compound (SMILES): COc1ccccc1/C=N/N(C(C)=O)c1nc(-c2ccc(F)cc2)cs1
InChIKey: HMGAMQSMSNRYNG-SRZZPIQSSA-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 369.42, ALogP 4.34, HBA 5, HBD 0, PSA 54.79, QED 0.5
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CC(=O)NCc2ccccc2)c1
InChIKey: CGRLHDCWGMYJIQ-FYJGNVAPSA-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 355.39, ALogP 1.86, HBA 5, HBD 2, PSA 89.02, QED 0.43
Compound (SMILES): COc1cccc(C(=O)N/N=c2\oc3c(OC)cccc3cc2C(=O)NCc2ccccc2)c1
InChIKey: RAJJYBOOYNQNRN-WCTVFOPTSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.49, ALogP 3.63, HBA 6, HBD 2, PSA 102.16, QED 0.41
Compound (SMILES): N#C/C(C1=NCCCCC1)=C(\O)c1ccccc1
InChIKey: XOFDLIYIUJQTBA-FYWRMAATSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 240.31, ALogP 3.49, HBA 3, HBD 1, PSA 56.38, QED 0.64
Compound (SMILES): CCCNC(=O)c1ccc(C/N=c2/c(N3CCC(C(=O)OCC)CC3)c(O)c2=O)cc1
InChIKey: YBTDZPLKNYJHDR-BWAHOGKJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.5, ALogP 1.65, HBA 7, HBD 2, PSA 108.3, QED 0.62
Compound (SMILES): O=C1NCCC/C1=N/Nc1ccc(F)cc1
InChIKey: PUMHCEHOSCFOTP-GDNBJRDFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 221.24, ALogP 1.5, HBA 3, HBD 2, PSA 53.49, QED 0.74
Compound (SMILES): Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: BUDLTFFZYHJCEB-VXLYETTFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.42, ALogP 4.54, HBA 6, HBD 2, PSA 104.41, QED 0.39
Compound (SMILES): FC(F)Oc1ccccc1/C=N/n1cnc2ccccc21
InChIKey: GXYFXTFZCGMSTP-DJKKODMXSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 287.27, ALogP 3.52, HBA 4, HBD 0, PSA 39.41, QED 0.69
Compound (SMILES): O=C(O/N=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIKey: MLIIONPKEBHBFW-LZYBPNLTSA-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 314.25, ALogP 2.51, HBA 7, HBD 0, PSA 100.26, QED 0.37
Compound (SMILES): CCCCC(=O)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: OOEPNUKMLXNQBF-SFQUDFHCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.38, ALogP 2.07, HBA 6, HBD 1, PSA 97.07, QED 0.47
Compound (SMILES): C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1ccccn1
InChIKey: HWPVZTDNLUJHLN-KOEQRZSOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.46, ALogP 3.8, HBA 4, HBD 0, PSA 31.73, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)cc1
InChIKey: GUMJUHLIYYTNJZ-KNTRCKAVSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 311.41, ALogP 4.36, HBA 4, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): CN(C)c1nc(Oc2ccc(/C=N/O)cc2)nc(N(C)C)n1
InChIKey: DZKNNBBQRNHXPY-OQLLNIDSSA-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 302.34, ALogP 1.6, HBA 8, HBD 1, PSA 86.97, QED 0.51
Compound (SMILES): Cc1cc(C(=O)O)ccc1N/C=C1\CCCCC1=O
InChIKey: XEGGEBDBXPBQLS-FMIVXFBMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.3, ALogP 3.13, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ACPLARQGNNTOOO-RUMWWMSVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 500.61, ALogP 5.76, HBA 6, HBD 1, PSA 75.41, QED 0.24
Compound (SMILES): Cc1ccc(/N=C/c2nc(/C=C/c3cccc([N+](=O)[O-])c3)oc2O)cc1
InChIKey: SDDFBLSQWCJIHO-KEPXNORLSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.35, ALogP 4.52, HBA 6, HBD 1, PSA 101.76, QED 0.41
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(C)o1
InChIKey: YVMUNLUGUHHHLV-GDNBJRDFSA-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 = 15396 nM (pChEMBL 4.809999942779541)
Descriptors: MW 357.23, ALogP 3.05, HBA 4, HBD 1, PSA 71.67, QED 0.68
Compound (SMILES): COc1ccc(NCC(=O)N/N=C2\CCc3ccccc32)cc1
InChIKey: ILPSQGMOCWFPPY-LVZFUZTISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.37, ALogP 2.57, HBA 4, HBD 2, PSA 62.72, QED 0.83
Compound (SMILES): Clc1ccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)c(Cl)c1
InChIKey: KZMNEUDJPXGUHK-LIMNOBDPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.24, ALogP 4.47, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(C)c(C)c3)c2O)cc1
InChIKey: NPMQQPZLEBASQD-MZJWZYIUSA-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 492.56, ALogP 3.85, HBA 9, HBD 2, PSA 131.59, QED 0.37
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2cccc3ccccc23)C1
InChIKey: OQNCUEZPKYORPP-BSYVCWPDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.45, ALogP 4.62, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1
InChIKey: GNPLSXYJCPAVAO-FSJBWODESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 446.35, ALogP 3.77, HBA 5, HBD 2, PSA 88.38, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(COc2cccc3cccnc23)cc1
InChIKey: MQTRFMUMJAPFEP-CVKSISIWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.43, ALogP 4.28, HBA 5, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): Cc1ccc(N/N=C/c2c(O)cc(C)oc2=O)cc1
InChIKey: FJUQGJTYCQSRPV-OVCLIPMQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 258.28, ALogP 2.41, HBA 5, HBD 2, PSA 74.83, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cc(O)nc2ccccc12
InChIKey: LNPIXLAODUWSKY-VCHYOVAHSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.31, ALogP 2.41, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): CC(C)CCN(C)c1ccc(/C=N/n2cnnc2)cc1
InChIKey: QHFNCOQJVLYKLP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.37, ALogP 2.64, HBA 5, HBD 0, PSA 46.31, QED 0.76
Compound (SMILES): Fc1cccc(CO/N=C/c2c(-c3ccccc3)nc3ccc(Cl)cn23)c1
InChIKey: DWQMQFLGZFVXNS-WYMPLXKRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.82, ALogP 5.34, HBA 4, HBD 0, PSA 38.89, QED 0.35
Compound (SMILES): COc1ccc(CCNC=C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: YUKIYLCVWCDSEP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.39, ALogP 2.67, HBA 4, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(Cc4ccco4)c3nc12
InChIKey: XTDBTWAFCXMXMA-SGWCAAJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.43, ALogP 2.61, HBA 8, HBD 0, PSA 118.55, QED 0.4
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc3c(c2)OCO3)n1
InChIKey: LPDRYNZAQKIBGG-WSDLNYQXSA-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 391.44, ALogP 2.72, HBA 9, HBD 2, PSA 96.79, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1
InChIKey: BZKTXCFGSQMZER-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.41, ALogP 3.56, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccc(C)s1
InChIKey: PHWWJGGCZGGIMG-WOJGMQOQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.38, ALogP 3.69, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/C3C(C)C=C(C)CC3C)c(=O)[nH]c12
InChIKey: HSDNTQVKHHCNKZ-LSHDLFTRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.45, ALogP 3.25, HBA 5, HBD 2, PSA 92.24, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIKey: CLQZTVJUHLIZHW-NDZAJKAJSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.64, ALogP 5.82, HBA 7, HBD 1, PSA 75.41, QED 0.23
Compound (SMILES): C(=N/Nc1ccccc1)\c1ccc(N2CCOCC2)cc1
InChIKey: AOZBQCDCTRIVFT-NBVRZTHBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.36, ALogP 2.97, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OS(C)(=O)=O
InChIKey: MTTWUXHEZOWIPN-WOJGMQOQSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 363.4, ALogP 1.58, HBA 7, HBD 1, PSA 106.95, QED 0.45