lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCOc1ccccc1/C=N/O
InChIKey: PCWLXHIQGXUSCE-DHZHZOJOSA-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 177.2, ALogP 2.06, HBA 3, HBD 1, PSA 41.82, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)s/c(=N\C(=O)C1CC1)n2C
InChIKey: GGAHELMZYVZGFN-YPKPFQOOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.34, ALogP 2.39, HBA 3, HBD 0, PSA 34.36, QED 0.76
Compound (SMILES): NC(=O)/C(=N\O)c1ccccc1
InChIKey: FCVQWDOQFWTHET-YFHOEESVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 164.16, ALogP 0.35, HBA 3, HBD 2, PSA 75.68, QED 0.38
Compound (SMILES): Clc1ccc(N/N=C/c2ccncc2)cc1Cl
InChIKey: WJFNMDDZICPGQN-LZYBPNLTSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.13, ALogP 3.83, HBA 3, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COc1cccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)c1
InChIKey: VKQILKSNTNAHMH-ZCXUNETKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.46, ALogP 2.39, HBA 6, HBD 0, PSA 77.73, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCC/C2=N\NC(=O)c1ccoc1C
InChIKey: QOPHQPYRPJVOFT-FBMGVBCBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.34, ALogP 3.07, HBA 4, HBD 1, PSA 63.83, QED 0.89
Compound (SMILES): Cn1/c(=N/C(=O)C2=NNC(=O)CC2)sc2ccccc21
InChIKey: UAJGIYCHDCFSON-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.33, ALogP 0.93, HBA 5, HBD 1, PSA 75.82, QED 0.85
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccoc2C)ccc1O
InChIKey: XGHJUNGQUGNFCJ-OVCLIPMQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.28, ALogP 2.07, HBA 5, HBD 2, PSA 84.06, QED 0.66
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(OC)c21
InChIKey: XPSHKHBTBXRZIR-VXPUYCOJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.53, ALogP 2.72, HBA 6, HBD 0, PSA 80.97, QED 0.64
Compound (SMILES): O=C(/C=N/O)CCCCCCN1CCCCCC1
InChIKey: FSQUTSYEUHSIMK-FYWRMAATSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.37, ALogP 2.84, HBA 4, HBD 1, PSA 52.9, QED 0.31
Compound (SMILES): Cc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)o1
InChIKey: REZXESHDGCKUPH-OQLLNIDSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.34, ALogP 2, HBA 5, HBD 0, PSA 75.24, QED 0.63
Compound (SMILES): COc1ccc(/C=N/n2c(-c3ccco3)nc3ccccc3c2=O)cc1
InChIKey: IWCUPWOZOWVODD-FYJGNVAPSA-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 345.36, ALogP 3.55, HBA 6, HBD 0, PSA 69.62, QED 0.53
Compound (SMILES): CN1N=C(c2ccc(F)c(F)c2)CS/C1=N\Cc1ccccc1
InChIKey: POSCETJONNOEJC-JZJYNLBNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.39, ALogP 3.9, HBA 3, HBD 0, PSA 27.96, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)N=C2CC(c3ccc(OC)cc3)C(C(=O)OCC)C(O)=C2C1c1ccccn1
InChIKey: XDKINYMTSPGNTM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 490.56, ALogP 4.64, HBA 8, HBD 1, PSA 107.31, QED 0.56
Compound (SMILES): Cc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1
InChIKey: ASDMANOYDPMRGA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.35, ALogP 2.68, HBA 4, HBD 1, PSA 59.92, QED 0.88
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2csc3ccccc23)c1
InChIKey: WAIWUWXDMJXWKI-VXLYETTFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.4, ALogP 3.68, HBA 5, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): CC(C)(C)/N=C1\SCC(C)(/C=N/O)S1
InChIKey: VZXPRSDUKJLRAH-JRNXONEVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.37, ALogP 2.84, HBA 5, HBD 1, PSA 44.95, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccs1
InChIKey: SYLNMJWYKMOKSK-LICLKQGHSA-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 = 1589.33 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.35, ALogP 3.68, HBA 6, HBD 1, PSA 97.74, QED 0.43
Compound (SMILES): O=C1NCC(c2ccccc2)C1C(=O)N/N=C/c1ccc(Cl)s1
InChIKey: PLHMXBHYYNWJTI-UFWORHAWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.83, ALogP 2.38, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): CCCCC#Cc1cncc(C(=O)N/N=C/c2ccccc2)c1
InChIKey: VMKYSWIFBXIYGX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.38, ALogP 3.39, HBA 3, HBD 1, PSA 54.35, QED 0.4
Compound (SMILES): CNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1
InChIKey: IHIRHMYWAIRSSY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.43, ALogP 2.49, HBA 5, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): COCc1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OC
InChIKey: IZJHOIJEGMLYAD-JMIUGGIZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.81, ALogP 3.02, HBA 5, HBD 1, PSA 69.15, QED 0.58
Compound (SMILES): COc1cccc(/C=N/n2c(-c3ccco3)nc3ccccc3c2=O)c1
InChIKey: CPZLWYHTRFCASD-FYJGNVAPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.36, ALogP 3.55, HBA 6, HBD 0, PSA 69.62, QED 0.53
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(C)c(C)c1
InChIKey: DIEHCOWDEVGPAM-GXDHUFHOSA-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 235.36, ALogP 2.12, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: HWSWHKDGQZHUPT-KKMKTNMSSA-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 413.45, ALogP 3.97, HBA 4, HBD 0, PSA 54.67, QED 0.37
Compound (SMILES): CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)c(C)nc21
InChIKey: VANBXBBWVZDVSC-AFUMVMLFSA-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 392.46, ALogP 3.48, HBA 8, HBD 0, PSA 87.19, QED 0.39
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CSc1ccc2ccccc2c1
InChIKey: OPRQUXIMMCOZFP-FOWTUZBSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.4, ALogP 2.8, HBA 6, HBD 1, PSA 93.18, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: GCDNRXNIYPHICA-UYRXBGFRSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 344.8, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): Cc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1N
InChIKey: GFDFGMSQHRBFNC-WUXMJOGZSA-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 261.25, ALogP 0.65, HBA 8, HBD 2, PSA 124.26, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccs1
InChIKey: GSMWWBMUSIFMDC-GZTJUZNOSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.38, ALogP 3.39, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccnc1
InChIKey: UPAZZUOHTPZBCK-DHRITJCHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.46, ALogP 3.12, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: UPNAKFCRNVRIIP-YDZHTSKRSA-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 333.44, ALogP 4.16, HBA 2, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): Cc1nc(/C=[N+](\[O-])C(C)(C)/C=N/O)n(O)c1C
InChIKey: LGYMHBUHJJPWJY-WIMWZFCHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 240.26, ALogP 0.91, HBA 6, HBD 2, PSA 96.71, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: MJTZPQBISXJJMC-HZHRSRAPSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 383.41, ALogP 4.89, HBA 6, HBD 1, PSA 85.35, QED 0.29
Compound (SMILES): O=C1CCCC/C1=N\Nc1ccc(OCc2ccccc2)cc1
InChIKey: GCCGWFDURFMKJE-DYTRJAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.38, ALogP 4.18, HBA 4, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OC(=O)N(C)C
InChIKey: UTGFXEATIZSYBQ-FRKPEAEDSA-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 289.3, ALogP 1.23, HBA 7, HBD 0, PSA 81.84, QED 0.79
Compound (SMILES): CCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl
InChIKey: DDAHMRCKZVWVGP-NALKXVEFSA-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 389.2, ALogP 1.82, HBA 7, HBD 3, PSA 129.45, QED 0.23
Compound (SMILES): CCc1cc(/C=N/C2CCCCC2)c(O)s1
InChIKey: YXMAXVKXWVMHSZ-NTEUORMPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.37, ALogP 3.77, HBA 3, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)s1
InChIKey: KVNXFKMMVOABSE-PJQLUOCWSA-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 320.63, ALogP 4.86, HBA 4, HBD 1, PSA 37.28, QED 0.5
Compound (SMILES): FC(F)Oc1ccc(/C=N/c2c(-c3ccc(OC(F)F)cc3)nc3n2CCS3)cc1
InChIKey: LHTCYTITHFDZQG-OPEKNORGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.42, ALogP 5.61, HBA 6, HBD 0, PSA 48.64, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)Cc1cccc2ccccc12)c1ccncc1
InChIKey: IMDFMGRIWMCSJC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.37, ALogP 3.32, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ccc(F)cc2F)c(O)c1
InChIKey: VOZBHFRGLKDGJB-GIJQJNRQSA-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 292.29, ALogP 3.52, HBA 4, HBD 2, PSA 53.85, QED 0.67
Compound (SMILES): C/C(CC1CC(C)(C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1
InChIKey: SQMFKXYGJMHGHJ-NDENLUEZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.45, ALogP 4.33, HBA 6, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c(OC)c1
InChIKey: KDUUAWJFGCNFLW-LCUIJRPUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.45, ALogP 4.21, HBA 7, HBD 1, PSA 95.43, QED 0.47
Compound (SMILES): CC(C)NC(=O)CC(=O)N/N=C/c1cccs1
InChIKey: SPNGYMSSPIJTJG-KPKJPENVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.33, ALogP 1.11, HBA 4, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CC(C)n1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: GIEHQQCIUHIOJW-CIAFOILYSA-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 302.38, ALogP 4.85, HBA 3, HBD 1, PSA 45.97, QED 0.54
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)c2O)cc1C
InChIKey: FAQJTRUUKPGTMN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.4, ALogP 3.18, HBA 7, HBD 2, PSA 122.65, QED 0.39
Compound (SMILES): C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1ccc(C)cc1
InChIKey: BSNVJMUTDISRNP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.38, ALogP 2.83, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)c(OC)c1.O=S(=O)(O)O
InChIKey: FZERSFFWCUAHAT-NWBUNABESA-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 314.34, ALogP 3.24, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: KRLNRHAKFNWKGO-DJKKODMXSA-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 396.36, ALogP 3.2, HBA 9, HBD 1, PSA 137.72, QED 0.35
Compound (SMILES): Nc1nnnn1/N=C/c1cccc(OCc2ccccc2Cl)c1
InChIKey: MZIQYGXEYOZXSW-GIJQJNRQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.76, ALogP 2.37, HBA 7, HBD 1, PSA 91.21, QED 0.73
Compound (SMILES): O/N=C1/CC/C(=N\O)c2nn(-c3ccccc3)nc21
InChIKey: ISMAEHNPPOOFBE-CKOAPEAFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.25, ALogP 1.42, HBA 7, HBD 2, PSA 95.89, QED 0.6
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccccn2)=C(O)C1
InChIKey: MRMJYYSCIZWIOJ-CXUHLZMHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.29, ALogP 2.99, HBA 4, HBD 1, PSA 62.55, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1cccc(O)c1O
InChIKey: WMKHPQWIARYVKU-RIYZIHGNSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.25, ALogP 2.45, HBA 6, HBD 3, PSA 107.99, QED 0.34
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)ccc1O
InChIKey: PLMGULBGEORUQB-HYARGMPZSA-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 362.39, ALogP 3.96, HBA 5, HBD 2, PSA 80.15, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2Cl)cn1
InChIKey: SJXOQHTVKIJKIK-NHDPSOOVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.81, ALogP 3.3, HBA 5, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\c2ccc(F)cc2)n2c(C)nc3ccccc32)cc1
InChIKey: WGVJRSDANQSQQC-YYDJUVGSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 407.47, ALogP 4.48, HBA 4, HBD 0, PSA 64.32, QED 0.37
Compound (SMILES): C(=N/c1ccc(N2CCOCC2)cc1)\c1c[nH]c2ccccc12
InChIKey: RHMMVEHPZPYYGM-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.38, ALogP 3.76, HBA 3, HBD 1, PSA 40.62, QED 0.75
Compound (SMILES): Cc1sccc1/C=N/NC(=O)c1cccc2ccccc12
InChIKey: KYBWIUAWBBQIDK-WOJGMQOQSA-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 294.38, ALogP 3.97, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): N#CCCN/N=C(/Cc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: PMLHBPCYJUEIKM-ULJHMMPZSA-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 337.81, ALogP 3.67, HBA 4, HBD 2, PSA 76.86, QED 0.41
Compound (SMILES): Cc1cccc(N/N=C(\C=N\N)C(=O)c2ccc(Br)cc2)c1
InChIKey: RLMNJYLIJGOVNP-OYUXLBQNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.23, ALogP 3.35, HBA 5, HBD 2, PSA 79.84, QED 0.37
Compound (SMILES): COc1ccc(C)c2s/c(=N\C(=O)c3ccc(C(C)=O)cc3)n(C)c12
InChIKey: UEGQJGPJYDUNPC-VXPUYCOJSA-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 354.43, ALogP 3.5, HBA 5, HBD 0, PSA 60.66, QED 0.68
Compound (SMILES): COc1ccc(/C=N/Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: DMBNPDBHMPDUSZ-AFUMVMLFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.48, ALogP 4.28, HBA 10, HBD 3, PSA 118.72, QED 0.24
Compound (SMILES): CN(C)c1ccc(/C=N\Nc2nc(O)cc(-c3ccccc3)n2)cc1
InChIKey: UQCKMDXOGINTAC-MOSHPQCFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.4, ALogP 3.36, HBA 6, HBD 2, PSA 73.64, QED 0.55
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: NKDLLBKEVWTCDN-HPTASCEQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 528.63, ALogP 5.45, HBA 7, HBD 1, PSA 83.3, QED 0.32
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N/N=C\c2cn(C)nc2C)c1
InChIKey: YTXNPFZQTIYWKA-IUXPMGMMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.36, ALogP 1.87, HBA 5, HBD 1, PSA 68.51, QED 0.68
Compound (SMILES): COc1ccc(-c2c/c(=N\c3ccc(C)cc3)c3ccccc3o2)cc1
InChIKey: RWPZJKDDHBHZAB-DARPEHSRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.41, ALogP 5.65, HBA 3, HBD 0, PSA 34.73, QED 0.48
Compound (SMILES): CC1CCc2c(sc(/N=C/c3cccnc3)c2C(N)=O)C1
InChIKey: OHYPINZNCXMQFI-DJKKODMXSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.4, ALogP 3.12, HBA 4, HBD 1, PSA 68.34, QED 0.88
Compound (SMILES): Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1
InChIKey: BTMBOLBHLKUBQE-AFUMVMLFSA-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 435.33, ALogP 4.87, HBA 4, HBD 0, PSA 61.39, QED 0.33
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1nc[nH]n1
InChIKey: TYOUAJGUAOUJES-KGVSQERTSA-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 257.08, ALogP 2.57, HBA 4, HBD 2, PSA 74.16, QED 0.81
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)c3cccc(F)c3)c2)cc1
InChIKey: OROGYBQYNWKTOZ-ZJPLNPDKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.42, ALogP 4.22, HBA 5, HBD 1, PSA 76.99, QED 0.2
Compound (SMILES): Cc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)o1
InChIKey: PMRHWLZPQVBMDA-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.82, ALogP 3.39, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cc(Cl)ccc1Cl
InChIKey: XLDUADFIFCUNQA-IFRROFPPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.21, ALogP 3.87, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc(-c3ccccc3)cc2)c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: ZKQDGCIAUMCNPB-WTNJSQHKSA-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 542.61, ALogP 2.79, HBA 8, HBD 1, PSA 95.86, QED 0.34
Compound (SMILES): CCO/C(O)=C(C#N)/C=N/c1ccsc1C(=O)OC
InChIKey: MIVGMSFBTPQSJX-KSOXWRQVSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.31, ALogP 2.57, HBA 7, HBD 1, PSA 91.91, QED 0.39
Compound (SMILES): CCOc1ccc(N/N=C(\C(C)=O)C(=S)Nc2ccccc2)cc1
InChIKey: WSFIPLRQPJLAOU-HEHNFIMWSA-N
Target: 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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.44, ALogP 3.88, HBA 5, HBD 2, PSA 62.72, QED 0.45
Compound (SMILES): Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccc(Cl)cc1
InChIKey: KYRNWYOEFCYHDC-OKCVXOCRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 482.97, ALogP 5.37, HBA 5, HBD 1, PSA 68.39, QED 0.21
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(Cl)cc2)cc1
InChIKey: XCZBAUGWOGJICT-MZJWZYIUSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 505.99, ALogP 4.84, HBA 7, HBD 2, PSA 109.47, QED 0.2
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: OQBDQBYNGRRUOZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.44, ALogP 4.15, HBA 4, HBD 2, PSA 70.56, QED 0.53
Compound (SMILES): CC(/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)=C\c1ccccc1
InChIKey: CJGRKARUBGHXHK-NMQAQMFOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.33, ALogP 3.41, HBA 4, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccncc2)cc1
InChIKey: BWXWFSOQOYUPBD-YBFXNURJSA-N
Target: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.19, HBA 4, HBD 2, PSA 83.45, QED 0.67
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1
InChIKey: FSQVHLHHCYBKHC-KEBDBYFISA-N
Target: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.24, ALogP 2.96, HBA 5, HBD 2, PSA 80.15, QED 0.43
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: NAOJAMCZYWWRQG-LFIBNONCSA-N
Target: 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 318.35, ALogP 2.12, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)C(=O)N/N=C/c1ccc(Br)cc1
InChIKey: RWKRFZKIZRSRCJ-OVCLIPMQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.19, ALogP 1.81, HBA 3, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1nnc(CC)s1
InChIKey: HVGRQWLDVWIZJT-MTWLZLATSA-N
Target: 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 399.55, ALogP 3.96, HBA 7, HBD 0, PSA 61.69, QED 0.54
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2sccc2C)cc1Cn1nc(C)cc1C
InChIKey: VOOGXAIGGCDCBV-NHDPSOOVSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.49, ALogP 3.69, HBA 6, HBD 1, PSA 68.51, QED 0.52
Compound (SMILES): Oc1ccccc1/C=N/n1c2ccccc2c2ccccc21
InChIKey: QHQJGFQRVILUJG-DEDYPNTBSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.33, ALogP 4.38, HBA 3, HBD 1, PSA 37.52, QED 0.55
Compound (SMILES): COCCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(OC)ccc21
InChIKey: MTJVIPIGIULACQ-LNVKXUELSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.61, ALogP 2.97, HBA 7, HBD 1, PSA 81.92, QED 0.63
Compound (SMILES): COC(=O)C1C(O)=C(/C=N/c2ccc3ccccc3c2)C(=O)CC1(C)C
InChIKey: ACBQKYZKHXCMSW-WSDLNYQXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.4, ALogP 4.14, HBA 5, HBD 1, PSA 75.96, QED 0.67
Compound (SMILES): C/C(=N/OC(=O)c1ccc(C)cc1)C(=O)c1ccc(Br)cc1
InChIKey: JBDVIJOZWWODDT-UNOMPAQXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.21, ALogP 4.17, HBA 4, HBD 0, PSA 55.73, QED 0.36
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cccnc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: IRHQDHFWMOTNNG-VULFUBBASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.41, ALogP 3.78, HBA 5, HBD 1, PSA 75.83, QED 0.31
Compound (SMILES): O=C(N/N=C/c1nn(-c2ccccc2)cc1-c1ccccc1)c1ccncc1
InChIKey: PGJOPDJMHVTOPJ-BUVRLJJBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.41, ALogP 3.7, HBA 5, HBD 1, PSA 72.17, QED 0.43
Compound (SMILES): Cc1cccc(/C=N\NC(=O)c2csnn2)c1
InChIKey: CUXOHEUWKLHJRR-SDQBBNPISA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.29, ALogP 1.61, HBA 5, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): COC(=O)/C=C1\SC(N/N=C/c2ccccc2)=NC1=O
InChIKey: ZMJOWBVJCSXFIQ-GBJAUHPPSA-N
Target: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.32, ALogP 1.3, HBA 6, HBD 1, PSA 80.12, QED 0.39