lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3[nH]c(-c4ccccc4)nc3c2)n1
InChIKey: AAABHMIRDIOYOK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.35, ALogP 3.12, HBA 6, HBD 2, PSA 118.74, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2)c2ccccn2c1CCc1ccncc1
InChIKey: VHWCDDOINIMOMJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. (Class of assay: confirmatory) 
Measurement: EC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 373.43, ALogP 4.82, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): C[C@@H](C(=O)N[C@@H](CO)Cc1ccccc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ACGNORVVGCXOJV-JJMVFDMJSA-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 500.64, ALogP 5.04, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): CSc1ccccc1-n1nnnc1SCc1ccccc1
InChIKey: ODKOKGODZNBISN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.44, ALogP 3.68, HBA 6, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC
InChIKey: JYYFMIOPGOFNPK-XSHSMGBESA-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 306.49, ALogP 6.14, HBA 2, HBD 0, PSA 26.3, QED 0.22
Compound (SMILES): NC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3
InChIKey: IDNOXGMSHPHHRF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 330.46, ALogP 2.85, HBA 5, HBD 2, PSA 85.24, QED 0.89
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3[nH]2)cc1
InChIKey: YJEZTJVPPWLOOR-FMIVXFBMSA-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 373.42, ALogP 3.72, HBA 5, HBD 2, PSA 84.83, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCC(Cn4c(=S)[nH]c5ccccc5c4=O)CC3)CC2)cc1
InChIKey: LOIZBJVKBCDYBR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.57, QED 0.54
Compound (SMILES): CCc1nnc(NC(=O)CN2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)SC2=S)s1
InChIKey: IEHHDBRSIMPCEF-JYRVWZFOSA-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 480.59, ALogP 2.97, HBA 10, HBD 1, PSA 102.88, QED 0.45
Compound (SMILES): CCOC(=O)C(C)On1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21
InChIKey: CTEGWISSCJWAIJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.8, ALogP 3.65, HBA 7, HBD 0, PSA 96.49, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NS(=O)(=O)c2ccccc2)n1
InChIKey: SBQLLFDUALJJPP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.51, ALogP 2.79, HBA 8, HBD 2, PSA 128.1, QED 0.41
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1
InChIKey: BMMGAFAKLXXYCH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 407.54, ALogP 4.19, HBA 6, HBD 0, PSA 63.91, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): COc1ccc(C(=O)CSC#N)cc1OC
InChIKey: WAIJFLLFDYMRFP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 G458N mutant using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 237.28, ALogP 2.1, HBA 5, HBD 0, PSA 59.32, QED 0.58
Compound (SMILES): O=C(CCNc1cccc(Cl)c1)c1cccs1
InChIKey: UNRWKBAEJWBSNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.76, ALogP 4.09, HBA 3, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1Cl
InChIKey: XFZIRHXRSGOHFQ-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 329.79, ALogP 3.41, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1
InChIKey: VAVQQQLCEHCQFJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.62, ALogP 4.84, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): O=C(CCl)NCc1c(Cl)cccc1-n1cccc1
InChIKey: LWBCMDZSFPGJCQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7584 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.16, ALogP 2.99, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1
InChIKey: KAAOWFYJWYUWIZ-RPGBBNPCSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.32, ALogP 2.81, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Fc1ccc(NC(S)=Nc2ccc(Br)cc2)cc1
InChIKey: KJFDGACHNSDKAG-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 325.21, ALogP 4.62, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): COCC(=O)Nc1nc2ccc(C)cc2s1
InChIKey: JLUTZYYSFNIMIN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.3, ALogP 2.19, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CCc1cccc(NC(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)c1
InChIKey: MNXCEKJABDWNME-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 377.47, ALogP 4.12, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C12
InChIKey: MIPUARQYLXBKLS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.88, ALogP 6.12, HBA 3, HBD 0, PSA 29.43, QED 0.51
Compound (SMILES): Cc1cccn2c(=O)c3c(nc12)N1CCC(Cc2ccccc2)CC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O
InChIKey: YPGAJWXIAHOGKI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 499.57, ALogP 2.42, HBA 7, HBD 0, PSA 95.3, QED 0.5
Compound (SMILES): O=C1/C(=C\c2ccc(Br)o2)Cc2ccccc21
InChIKey: UHDGPPPQZZCIQF-NTMALXAHSA-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 289.13, ALogP 3.86, HBA 2, HBD 0, PSA 30.21, QED 0.75
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)n1nnc2ccccc21
InChIKey: GKBXJOCPZBRUIG-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 = 10 nM (pChEMBL 8)
Descriptors: MW 267.24, ALogP 1.85, HBA 6, HBD 0, PSA 66.24, QED 0.67
Compound (SMILES): COCCN(CCOC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIKey: JAODAQKLZHIQTL-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 347.41, ALogP 2.08, HBA 6, HBD 1, PSA 72.14, QED 0.74
Compound (SMILES): Oc1nc(SCc2nnc(S)n2-c2ccccc2)nc2sc3c(c12)CCC3
InChIKey: DWWPXIBQOWEJSH-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.55, ALogP 4.05, HBA 9, HBD 2, PSA 76.72, QED 0.3
Compound (SMILES): N[C@@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-NTSWFWBYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): O=C(O)Cn1cnc2c(S)ncnc21
InChIKey: UWBGLGXWXFVHCS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 210.22, ALogP 0.2, HBA 6, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccco2)cs1)c1ccccc1
InChIKey: JMNUFQIEQYEQSD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.31, ALogP 3.66, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CC(=O)/C=C(\C)Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1
InChIKey: SZWPHWKWYXYCHT-WYMLVPIESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.38, ALogP 4.91, HBA 4, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): Cc1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C(N)=O)c1C
InChIKey: ZQVUZRLPMHNOFD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.94, ALogP 5.58, HBA 4, HBD 2, PSA 85.08, QED 0.44
Compound (SMILES): CNc1cc(N2CCCCCC2)ccc1[N+](=O)[O-]
InChIKey: SNMRCULYPMIJCM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.31, ALogP 3.02, HBA 4, HBD 1, PSA 58.41, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIKey: GRVOHZQLIZJKLW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.34, ALogP 3.67, HBA 7, HBD 1, PSA 90.89, QED 0.53
Compound (SMILES): Oc1ncnc2scc(-c3ccsc3)c12
InChIKey: DUKSWLVZNWKJAU-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.31, ALogP 3.13, HBA 5, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: FDJSAFRGLIMMIE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.41, ALogP 4.31, HBA 6, HBD 3, PSA 130.44, QED 0.25
Compound (SMILES): C=CCc1cccc(CNc2nc3ccccc3n2CC)c1O
InChIKey: PUPBYWMMENCATA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 4.1, HBA 4, HBD 2, PSA 50.08, QED 0.67
Compound (SMILES): Cc1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccco2)cc1
InChIKey: DQOPKSQYRRUWBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.37, ALogP 5.08, HBA 3, HBD 0, PSA 28.74, QED 0.67
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1
InChIKey: ZENLPJZFOKRYOQ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.42, ALogP 2, HBA 7, HBD 0, PSA 89.98, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)NC1CC1
InChIKey: KHNSTLWEHCTSHA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.52, ALogP 5.28, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): CCCCC(CC)Cn1c(N)c(C#N)c2nc3ccccc3nc21
InChIKey: GWDHXXKYPGMILC-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9320 nM (pChEMBL 5.031000137329102)
Descriptors: MW 321.43, ALogP 4.25, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCOCC2)cc1
InChIKey: NIAORXUNESQSAN-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 362.26, ALogP 4.14, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): Cl.c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: AGIBBPMEVMTBIY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 306.37, ALogP 3.21, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): Cc1ccc(C)c(-c2nc3cc(N)ccc3o2)c1
InChIKey: MIEJFZAQVLWYJH-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1Cl
InChIKey: AKVGDCSDHQWUBP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 8691 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.29, ALogP 3.82, HBA 6, HBD 1, PSA 71.75, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2OC)cc1
InChIKey: DZVRRSULYRHJBB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.5, ALogP 3.27, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): CC(=O)c1sc(C(=O)O)c(-c2ccco2)c1-c1ccco1
InChIKey: BURWBYBJXHFOQS-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  4862 nM (pChEMBL 5.313000202178955)
Descriptors: MW 302.31, ALogP 4.17, HBA 5, HBD 1, PSA 80.65, QED 0.73
Compound (SMILES): Cc1ccc([C@@H]2C3COCC=C3C(C#N)=C(N)C2(C#N)C#N)o1
InChIKey: DAPRRNFLTZRANJ-WUJWULDRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.33, ALogP 2.03, HBA 6, HBD 1, PSA 119.76, QED 0.85
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1
InChIKey: WFIAPJJEGLJNHE-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.37, ALogP 1.52, HBA 9, HBD 0, PSA 91.38, QED 0.52
Compound (SMILES): CC(C)CN=C(S)NNC(=O)c1csc2c1CCCC2
InChIKey: LBJRXNDBKPLOGZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.48, ALogP 2.8, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: HZOXIFJYTCXYET-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.3, ALogP 2.81, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): COc1ccc2nc(N=C(S)N(C)C)sc2c1
InChIKey: NRJLSHZZYRBGGG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.38, ALogP 2.78, HBA 4, HBD 1, PSA 37.72, QED 0.52
Compound (SMILES): Cc1sc(NC(=O)c2ccc(OCC(C)C)cc2)c(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIKey: CQZCNHVQQDRZCO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.41, ALogP 6.42, HBA 4, HBD 2, PSA 81.42, QED 0.41
Compound (SMILES): Cc1csc(Nc2ccc(Cl)cc2)n1
InChIKey: YFMDICSBNKOPAE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.72, ALogP 3.85, HBA 3, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1OC
InChIKey: ZTXIWVMQGMPRCY-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 481.55, ALogP 4.08, HBA 8, HBD 1, PSA 83.2, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1
InChIKey: CZKXTCGYXUGIEC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.98, ALogP 2.69, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)c1
InChIKey: TUAREQMJESWARL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.87, ALogP 4.17, HBA 8, HBD 1, PSA 105.72, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21
InChIKey: JVWIAEWOATZGMQ-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 = 2792 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.37, ALogP 2.35, HBA 5, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: OOQHCHRXDFMUNN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.39, ALogP 5.13, HBA 5, HBD 0, PSA 63.64, QED 0.4
Compound (SMILES): CC1C(=NO)C(C)C(c2ccc(N(C)C)cc2)NC1c1ccc(N(C)C)cc1
InChIKey: WJGIEDHMNLLFDO-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.54, ALogP 4.31, HBA 5, HBD 2, PSA 51.1, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSCc2ccco2)cc1
InChIKey: WQGRGOZBEDXSRU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.38, ALogP 3.33, HBA 5, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: FADYQKSIESMOII-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.31, ALogP 4.08, HBA 3, HBD 3, PSA 44.29, QED 0.62
Compound (SMILES): O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: ZOPBGPPQQAYOIR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.57, ALogP 2.82, HBA 6, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): Cc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIKey: WZNMBLWDIBCZNV-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 298.34, ALogP 3.9, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): Cc1ccc(N=Nc2cc(C)ccc2N)cc1
InChIKey: BBVUAJTZGSWJDD-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 225.29, ALogP 4.3, HBA 3, HBD 1, PSA 50.74, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIKey: BYLKWMPIZGRAOD-VGOFMYFVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.28, ALogP 5.19, HBA 2, HBD 0, PSA 20.31, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2ccc(Br)cc12
InChIKey: XJZIQNNJZWPUOX-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 328.21, ALogP 4.03, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1
InChIKey: OIQCEASQWFIMFS-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 312.39, ALogP 3.32, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1cccc2cc(-c3nnc(SCC(=O)Nc4nc(C)cs4)n3C)oc12
InChIKey: GCESGUWIWFMCDB-UHFFFAOYSA-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 415.5, ALogP 3.73, HBA 9, HBD 1, PSA 95.07, QED 0.48
Compound (SMILES): O=C(Nc1cccs1)Nc1ccc(Br)cc1F
InChIKey: VXHCBMYDGSQTFB-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 315.17, ALogP 4.29, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): COCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: HWIPLDJDWAKQMD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.39, ALogP 2.18, HBA 7, HBD 2, PSA 108.2, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ccccc1Sc1ccccc1
InChIKey: NOMDKXVYHQXDAF-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.33, ALogP 5.78, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: HJHTUVLNBHRHEL-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 547.59, ALogP 4.55, HBA 8, HBD 2, PSA 126.76, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N3CCc4ccccc4C3)noc1-2
InChIKey: QPHVUSKQHSURAX-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.41, ALogP 3.65, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): Cc1ccc2cc(C#N)c(N3CCCC3)nc2c1C
InChIKey: NRUKFGNBWUGWDF-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 251.33, ALogP 3.32, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1F
InChIKey: GDKWCAREGHLWPB-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 457.91, ALogP 5.27, HBA 7, HBD 0, PSA 70.15, QED 0.25
Compound (SMILES): O=c1c2c3c(sc2n(CCN2CCCC2)c(=O)n1Cc1ccco1)CCCCC3
InChIKey: WKFKCGKWWICLCM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.54, ALogP 3.23, HBA 7, HBD 0, PSA 60.38, QED 0.6
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)N(C)C)cc12
InChIKey: CHFSDAGTHMHVOI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.4, ALogP 4.35, HBA 6, HBD 0, PSA 78.21, QED 0.61
Compound (SMILES): CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIKey: VIUDPZBXTYZPHE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.46, ALogP 3.2, HBA 7, HBD 0, PSA 88.34, QED 0.51
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: ZUJRILFEGPWBCR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.28, ALogP 3.26, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)cc1
InChIKey: KVDIQMYFXIVDDC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.45, ALogP 3.22, HBA 6, HBD 1, PSA 94.84, QED 0.67
Compound (SMILES): Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1
InChIKey: VBEZDYVOOWBVLM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 2.81, HBA 6, HBD 1, PSA 83.22, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cc5ccccc5cc4O)n3C)CC2)cc1
InChIKey: JPLGGXMXOVYUKB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.6, ALogP 3.79, HBA 8, HBD 1, PSA 83.72, QED 0.41
Compound (SMILES): CC1CCCN(CCC(=O)c2ccc(Br)cc2)C1.Cl
InChIKey: RQUVLSVCSUHHMM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.24, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=C(CSc1nc[nH]n1)c1ccco1
InChIKey: UHYCGEMACRGOGH-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 209.23, ALogP 1.37, HBA 5, HBD 1, PSA 71.78, QED 0.61
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(C)c2NC1(C)C
InChIKey: UUSLHDXBBMNGHD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 563.68, ALogP 3.99, HBA 12, HBD 1, PSA 117.23, QED 0.42
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)cc12
InChIKey: WZZJQHPNLFLEMB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 3.98, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(N2CCOCC2)c2ccccc2n1
InChIKey: MMFABYWYULZIBJ-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-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.35, ALogP 4.15, HBA 4, HBD 0, PSA 38.25, QED 0.69