lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1csc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1
InChIKey: PHUKLCJWJNHMFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.39, ALogP 5.6, HBA 2, HBD 1, PSA 28.68, QED 0.4
Compound (SMILES): CSCCC1NC2(C(=O)Nc3c(C)cc(Cl)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIKey: BFMZDHYCAYZMNW-IZCOPSDLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.99, ALogP 3.06, HBA 5, HBD 2, PSA 78.51, QED 0.69
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1
InChIKey: PZHGPUCWQNDUHH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.38, ALogP 3.28, HBA 4, HBD 0, PSA 53.75, QED 0.78
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3ccco3)ccc2O1
InChIKey: XEYQQLDFDXCYJJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.46, ALogP 3.47, HBA 7, HBD 1, PSA 97.8, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: UFSABVPRBSDFAW-UHFFFAOYSA-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 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)n3C)c(=O)n2c1
InChIKey: QJYAFSYCZBVBMD-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.38, ALogP 1.4, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: FPEJLRXAFSOLOG-QHHAFSJGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.22, ALogP 3.31, HBA 5, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): COC(=O)c1cccc(NC(=O)Cc2coc3cc(OC)ccc23)c1
InChIKey: HVAQIORIMRNQHZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.35, ALogP 3.41, HBA 5, HBD 1, PSA 77.77, QED 0.72
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)Nc1ccc(N2CCOCC2)cc1
InChIKey: DQUOVGCMDJAYAL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.5, ALogP 3.03, HBA 7, HBD 2, PSA 96.03, QED 0.48
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: JHAMGSJDLVIXQK-UHFFFAOYSA-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 387.47, ALogP 4.52, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): C/C(=C/c1oc2ccc(O)cc2c1[N+](=O)[O-])N(C)C
InChIKey: MCMIIAYTZSTANM-VURMDHGXSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  9410 nM (pChEMBL 5.026000022888184)
Descriptors: MW 262.27, ALogP 2.97, HBA 5, HBD 1, PSA 79.75, QED 0.68
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: BRRJIEYERFLKTI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.33, ALogP 3.46, HBA 5, HBD 1, PSA 89.88, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)C2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1
InChIKey: RGBJBOSPWQWTMB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.57, ALogP 3.46, HBA 6, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCCC4)c(=O)c3c2)c1
InChIKey: XVLYZGWQRQMPJN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.54, ALogP 3.4, HBA 5, HBD 3, PSA 117.36, QED 0.53
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)CC1
InChIKey: CYMDEBLMJOLOBJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.47, ALogP 3.54, HBA 5, HBD 0, PSA 76.13, QED 0.63
Compound (SMILES): O=C(NNc1nc(-c2ccc(Br)cc2)cs1)c1ccco1
InChIKey: MAPXRAPQHDKUQF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.22, ALogP 3.92, HBA 5, HBD 2, PSA 67.16, QED 0.69
Compound (SMILES): CN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
InChIKey: DBOHWMPKJCJANT-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 211.26, ALogP 2.51, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)c(Cl)c2)cnc2cc3c(cc12)OCO3
InChIKey: RMXHLEDDJIDKFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 360.2, ALogP 4.81, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Cc1ccccc1-c1nc(N(C)C)c2ccccc2n1
InChIKey: VUYZLJXVNMVIBU-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 263.34, ALogP 3.67, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): CCCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21
InChIKey: BZEFKMKJXDVVLV-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.42, ALogP 4.31, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)c2ccccc12
InChIKey: GSSXMQQLWQVGNW-UHFFFAOYSA-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 389.45, ALogP 3.57, HBA 6, HBD 0, PSA 80.75, QED 0.5
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2
InChIKey: ZFWPAWJNAALZPS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 40015.75 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.59, ALogP 4.99, HBA 7, HBD 3, PSA 112.91, QED 0.32
Compound (SMILES): CC(=O)Oc1ccc(/C=C2/CCc3ccccc3C2=O)cc1
InChIKey: OFJGCFGXTCAJNK-VBKFSLOCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.33, ALogP 3.82, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): COc1ccccc1N=C(S)Nc1cccc2cnccc12
InChIKey: ZUOJDGNTJMMYCC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.39, ALogP 4.27, HBA 3, HBD 2, PSA 46.51, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc32)cc1
InChIKey: FXWBMOANWZBSAA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 460.55, ALogP 4.08, HBA 4, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cnc(Nc2ccccc2Cl)s1
InChIKey: IRQOIZZTORKYAG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.24, ALogP 5.42, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)CSc2nc[nH]n2)cc1
InChIKey: MUVSMNVNXKMPGC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.3, ALogP 2.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CN(C)C(=S)N=Nc1[nH]c2ccccc2c1O
InChIKey: OWBQGZHQCUBQSR-UHFFFAOYSA-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 248.31, ALogP 2.8, HBA 3, HBD 2, PSA 63.98, QED 0.6
Compound (SMILES): O=c1oc2c3c4c(cc2s1)CCCN4CCC3
InChIKey: KGBYKSRNKJGSOO-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.32, ALogP 2.55, HBA 4, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1
InChIKey: VVSUPVBDQDOEAP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 448.55, ALogP 4.35, HBA 6, HBD 2, PSA 107.87, QED 0.43
Compound (SMILES): CCOc1cccc(-c2cc(O)[nH]n2)c1
InChIKey: DAMLLBOPRSKKLY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 204.23, ALogP 2.18, HBA 3, HBD 2, PSA 58.14, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: TZCJCJPQSBXXEG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10200 nM (pChEMBL 4.991000175476074)
Descriptors: MW 367.79, ALogP 4.49, HBA 4, HBD 1, PSA 85.13, QED 0.53
Compound (SMILES): N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
InChIKey: CYJZXMHOXJBFQQ-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.43, ALogP 3.86, HBA 4, HBD 2, PSA 69.33, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(C)cc2)c1C
InChIKey: MBGJCPFICKYQPF-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.35, ALogP 4.53, HBA 4, HBD 1, PSA 66.81, QED 0.66
Compound (SMILES): N[C@@H](Cc1ccccc1)c1nnc2sc(SCc3ccccc3)nn12
InChIKey: NGXPYAVHTWHOGY-HNNXBMFYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.5, ALogP 3.72, HBA 7, HBD 1, PSA 69.1, QED 0.53
Compound (SMILES): O=C(Nc1cccs1)NC1CCCC1
InChIKey: WFFVXGPWQYAMOX-UHFFFAOYSA-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 = 1832 nM (pChEMBL 5.739999771118164)
Descriptors: MW 210.3, ALogP 2.81, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIKey: RYJPTMBHRBJJPC-IZZDOVSWSA-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 352.32, ALogP 1.9, HBA 8, HBD 1, PSA 127.05, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)n2c(C)c(C)c3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: LRGUOBULPJJNAP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.43, ALogP 2.67, HBA 5, HBD 0, PSA 54.78, QED 0.86
Compound (SMILES): Cc1n[nH]c(NC(=O)/C=C/c2ccccc2)n1
InChIKey: PYAVLKPKMQHZNE-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.25, ALogP 1.77, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): COc1c(O)c(O)c2oc(-c3ccccc3)cc(=O)c2c1OC
InChIKey: CEDINFOMXSQPIQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): CCN1C(=O)C(=CNc2ccc(N3CCOCC3)cc2)C(=O)N(CC)C1=S
InChIKey: QWQLNHYQRDGGMK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.49, ALogP 1.81, HBA 6, HBD 1, PSA 65.12, QED 0.47
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCc1ccco1
InChIKey: WMGRMVKKNJXQDA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NCc2ccco2)cc1
InChIKey: NYLLJJJIWQOELJ-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.53, ALogP 4.76, HBA 6, HBD 2, PSA 89.38, QED 0.36
Compound (SMILES): c1ccc2sc(SCc3ccc(-c4nnco4)cc3)nc2c1
InChIKey: VMPTVFSLZLVKBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 325.42, ALogP 4.64, HBA 6, HBD 0, PSA 51.81, QED 0.51
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: MMRJQIQJHVBVQY-UHFFFAOYSA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.39, ALogP 2.72, HBA 5, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): CCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: JETUPENNJQBNKK-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.42, ALogP 3.49, HBA 6, HBD 0, PSA 75.61, QED 0.54
Compound (SMILES): CCSc1nc(-c2ccco2)ccc1C#N
InChIKey: DDZYTAFAGOAYQQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.29, ALogP 3.33, HBA 4, HBD 0, PSA 49.82, QED 0.76
Compound (SMILES): O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccccc1
InChIKey: ZFFWPWYTIOOOAS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.38, ALogP 3.28, HBA 4, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1C1CC1
InChIKey: GLXMAHSYKIYTES-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.37, ALogP 2.3, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3C)c2C)cc1
InChIKey: BYOCOYUOOYDABR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.44, ALogP 2.9, HBA 7, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): Clc1cccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: CTZNNTAZEWPSFQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: SKEBXRUNLPKYSQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 452.44, ALogP 2.73, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CCOc1ccc(-c2ccc(SCC)nn2)cc1
InChIKey: QMBDPLBHRBIGET-UHFFFAOYSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 260.36, ALogP 3.65, HBA 4, HBD 0, PSA 35.01, QED 0.77
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)C1CC1
InChIKey: KALYNDCGLCYRDR-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 252.73, ALogP 3.3, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(-n3[nH]c(=O)c(C)c3C)n2)cc1
InChIKey: CHBYZRJINZCOBD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.47, ALogP 3.47, HBA 9, HBD 3, PSA 118.98, QED 0.41
Compound (SMILES): COc1cnc(SCc2c(Cl)cccc2Cl)nc1Cl
InChIKey: CIUYXQBWHOLYJI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.64, ALogP 4.74, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): C[C@@H]1OC=C2[C@@H](O)[C@H]3O[C@H]3C(=O)[C@]23[C@@H]2O[C@H](C)C(C4=C2[C@@H](O)[C@H]2O[C@@H]2C4=O)[C@@H]13
InChIKey: HJZHVRIBNUVKQX-QCMSQJJFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.37, ALogP -0.97, HBA 8, HBD 2, PSA 118.12, QED 0.51
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1ccnc2nc(N3CCOCC3)nn12
InChIKey: WSZFAMFCUKAGLB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 394.26, ALogP 3.41, HBA 7, HBD 0, PSA 64.78, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1
InChIKey: ISHUWUUSXWVXDS-NRFANRHFSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 541.65, ALogP 3.43, HBA 7, HBD 3, PSA 142.72, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1
InChIKey: LVYDELZFKNPPPV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.41, ALogP 1.71, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)NCCCN(C)C)cc1
InChIKey: MXXPOBMGINPDNZ-QJOMJCCJSA-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 465.98, ALogP 4.75, HBA 4, HBD 2, PSA 74.58, QED 0.35
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: UYEIDOYVPPSRBY-UHFFFAOYSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.47, ALogP 3, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CC(=O)c1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1
InChIKey: QBOIXDCYFVGLBU-WJDWOHSUSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.76, ALogP 4.11, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc(OC)c1OC
InChIKey: AKYDDEVGTBVFEN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.42, ALogP 4.77, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Br)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: OGTNJANPSONZFG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.34, ALogP 3.24, HBA 6, HBD 3, PSA 109.1, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(Br)o2)cc1
InChIKey: KBRDRANHTAYJQF-CSKARUKUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.17, ALogP 3.6, HBA 4, HBD 1, PSA 75.26, QED 0.68
Compound (SMILES): CCOC(=O)c1cc2oc(C(c3nnnn3C3CCCCC3)N3CCOCC3)cc2[nH]1
InChIKey: VUKNJWUZHOXJBW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 2.85, HBA 9, HBD 1, PSA 111.3, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(Cl)cc4c3C)cc2)c1C
InChIKey: YCEJFOSSJLJUAW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.91, ALogP 5.05, HBA 6, HBD 2, PSA 114.44, QED 0.43
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)[nH]1
InChIKey: YNRINJTUILGZIP-YWEYNIOJSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 238.34, ALogP 2.12, HBA 3, HBD 2, PSA 44.89, QED 0.58
Compound (SMILES): CCC(C(=O)NCCC[C@H]1CN2C(=NC[C@@H]2Cc2ccc(O)cc2)N1CCc1ccc(C)cc1)c1ccccc1
InChIKey: WMJNZKXMNBGMRL-XNVRKLAPSA-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 538.74, ALogP 5.3, HBA 5, HBD 2, PSA 68.17, QED 0.31
Compound (SMILES): Oc1cc(O)c2sc3nc(-c4cccnc4)cc(C(F)(F)F)c3c2n1
InChIKey: RKJVIPPDRQKDOQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.32, ALogP 4.34, HBA 6, HBD 2, PSA 79.13, QED 0.53
Compound (SMILES): FC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)[nH]n1
InChIKey: ZWSZMCHCLUELLC-UHFFFAOYSA-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 344.21, ALogP 4.7, HBA 1, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2C(C)C)cc1
InChIKey: ZEBUYEAXBDUDCE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 372.49, ALogP 3.12, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: NLRVCTAQYTWYQX-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.9, ALogP 4.18, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): COc1ccccc1Nc1nc(C)cs1
InChIKey: HREUXIJSFDUAFV-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 220.3, ALogP 3.2, HBA 4, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): O=C(NCc1ccccn1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: WKNIIUHSPCJVCQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.34, ALogP 1.59, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: JUOZFQFRLAKATR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 263.28, ALogP 2.61, HBA 5, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): COC(=O)NN=C(S)Nc1cc(OC)ccc1OC
InChIKey: HGOIGIRHMZDEGJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 285.33, ALogP 1.67, HBA 5, HBD 3, PSA 81.18, QED 0.34
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: PRWQXHLAUOTFBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.46, ALogP 3.81, HBA 7, HBD 1, PSA 97.6, QED 0.51
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIKey: FARLAARCGKMBHE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.43, ALogP 3.74, HBA 7, HBD 2, PSA 127.16, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)no1
InChIKey: FPBRFRSODHILCO-UHFFFAOYSA-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 443.91, ALogP 4.05, HBA 6, HBD 1, PSA 94.2, QED 0.48
Compound (SMILES): Cc1cc(C)nc(N=C(N)Nc2ccccc2-c2ccccc2)n1
InChIKey: XJLAUUGAEXMSTE-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  16900 nM (pChEMBL 4.771999835968018)
Descriptors: MW 317.4, ALogP 3.82, HBA 3, HBD 2, PSA 76.19, QED 0.57
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1
InChIKey: HDGKHDYBUHGEKE-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.52, ALogP 4.31, HBA 4, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1N
InChIKey: ZEMJHAZGTAILJN-UHFFFAOYSA-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 277.35, ALogP 3.18, HBA 5, HBD 1, PSA 61.55, QED 0.87
Compound (SMILES): Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: ZTUZXUBGODXJRI-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.32, ALogP 1.82, HBA 4, HBD 1, PSA 62.71, QED 0.85
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O
InChIKey: KRZGAZYYIQGGBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.27, ALogP 4.94, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)S1
InChIKey: UNSGQWFLWHHHQO-SXGWCWSVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.43, ALogP 2.9, HBA 5, HBD 2, PSA 100.76, QED 0.79
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OZCAFAYFMLDEIC-PICNGLBESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 605.76, ALogP 3.49, HBA 8, HBD 1, PSA 101.31, QED 0.26
Compound (SMILES): Cc1cccc2sc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)nc12
InChIKey: HDYGTOWEELERED-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 429.55, ALogP 4.72, HBA 6, HBD 2, PSA 88.16, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(Br)cc3)no2)cc1
InChIKey: ZQTWPRNRDAQXJL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.3, ALogP 3.63, HBA 5, HBD 0, PSA 76.3, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)CCNc2cccc(Br)c2)o1
InChIKey: ZROZAJTYIPAJPS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.18, ALogP 4.04, HBA 3, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccoc3)cc12
InChIKey: PEGCKCNCCQZMKI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 269.3, ALogP 2.95, HBA 5, HBD 1, PSA 60.18, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c(C)c1
InChIKey: PCUXRYBEDDOJPT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.53, ALogP 5.13, HBA 6, HBD 2, PSA 109.77, QED 0.25