lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccncc1
InChIKey: SMGNLQBXFRCMHU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.28, ALogP 1.75, HBA 5, HBD 1, PSA 89, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: AKMSJYBOUWVCFU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.57, ALogP 2.06, HBA 5, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)c5ccco5)CC4)cc3)sc2c1
InChIKey: YIXKWRRUVCLCCE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.56, ALogP 4.26, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): COc1cccc(-c2ncc3ccccn23)c1.O=C(O)C(=O)O
InChIKey: ZLDWRKUFFQJFIQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 3.01, HBA 3, HBD 0, PSA 26.53, QED 0.67
Compound (SMILES): CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCn2ccnc2)c1
InChIKey: YAXDAAMWLQEQSH-JWGURIENSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.55, ALogP 4.25, HBA 7, HBD 1, PSA 97.76, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: GTOTYNGNWAPMAA-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.01, ALogP 5.64, HBA 4, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1
InChIKey: WVKJHQPQXZQYNS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.76, ALogP 3.38, HBA 7, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): CC[n+]1c(/C=C2\SC(c3ccccc3C)=CN2C)sc2ccccc21.[I-]
InChIKey: ITHSNRDRXYLHOW-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.55, ALogP 5.49, HBA 3, HBD 0, PSA 7.12, QED 0.57
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1)c1ccco1
InChIKey: QQDKMWSFOHOBIR-BQYQJAHWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.23, ALogP 3.23, HBA 3, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): O=C(CC1CC2CCC1C2)OCC(=O)c1c[nH]c2ccccc12
InChIKey: UDWSHUCYAMNLOT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.38, ALogP 3.72, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): O=C1C([N+](=O)[O-])=C(O)c2cccc3cccc1c23
InChIKey: AOKXKECEFQAIAD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.2, ALogP 2.54, HBA 4, HBD 1, PSA 80.44, QED 0.61
Compound (SMILES): O=C(CSc1nc2ccccc2c2nc3ccccc3n12)NCc1ccco1
InChIKey: HKWBEZOTINZVLA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.45, ALogP 4.04, HBA 6, HBD 1, PSA 72.43, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCc2ccccc21
InChIKey: XFJDULHCELCQOW-BQYQJAHWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.27, ALogP 2.88, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: BTJYRRBYCQVSFF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.97, ALogP 3.84, HBA 5, HBD 1, PSA 61.34, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N)n3n2)cc1
InChIKey: LVCYTCRNJAGCFC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 254.29, ALogP 2.3, HBA 5, HBD 1, PSA 65.44, QED 0.76
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CCl
InChIKey: GEACTTPEMXZJFB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence counterscreen assay for p97 inhibitors: Dose response biochemical high throughput screening assay to identify inhibitors of the C522A mutant p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 207.66, ALogP 2.9, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): CCc1c(C(=O)O)[nH]c2ccc(Br)cc12
InChIKey: VDWBOEDWXSJGGH-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 6407 nM (pChEMBL 5.190000057220459)
Descriptors: MW 268.11, ALogP 3.19, HBA 1, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccc(F)c(C)c3)cs2)n1
InChIKey: KOUHBYHVJLBJNC-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 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 299.37, ALogP 4.7, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCCCc1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: ZIBRCESPLRHTBI-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.48, ALogP 4.99, HBA 2, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): CCSc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: NOUXOOBGFFRVJY-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 274.32, ALogP 3.04, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)NC1CCCCC1)NC(=O)C2C#N
InChIKey: VEHXFZAAPHNEKX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.63, ALogP 4.4, HBA 5, HBD 2, PSA 105.78, QED 0.67
Compound (SMILES): Fc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1
InChIKey: LHUTUFIEQFAVFB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.67, ALogP 4.81, HBA 2, HBD 0, PSA 17.3, QED 0.59
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nc(C)nc4sc(C(=O)O)c(C)c34)n2)cc1
InChIKey: OOICNUJTUPIFBG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.6, ALogP 4.87, HBA 9, HBD 2, PSA 114.3, QED 0.28
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCC2(CC1)OCCO2
InChIKey: HRACSWZKJNFLFC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.32, ALogP 2.22, HBA 5, HBD 1, PSA 69.26, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccco2)c1
InChIKey: FEZDGFGQUNISGF-BQYQJAHWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 243.26, ALogP 2.94, HBA 3, HBD 1, PSA 51.47, QED 0.84
Compound (SMILES): C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OC
InChIKey: VUVQPXNJHHSJQG-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 313.35, ALogP 3.57, HBA 4, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): Cc1cc(NCCC(C)C)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: VLLPFACDDINSOD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.43, ALogP 4.47, HBA 4, HBD 1, PSA 42.22, QED 0.76
Compound (SMILES): Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1
InChIKey: SXPZFHCIUAADLD-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 39479 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.26, ALogP 2.92, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): CN1CCC(N(C)c2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)CC1.Cl
InChIKey: BVOTXYVNLZCPRI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.45, ALogP 3.74, HBA 6, HBD 0, PSA 75.4, QED 0.51
Compound (SMILES): O=Cc1ccc(Sc2nnc(-c3ccccc3)o2)c([N+](=O)[O-])c1
InChIKey: HAXQPAVZEOVFDJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9505 nM (pChEMBL 5.019999980926514)
Descriptors: MW 327.32, ALogP 3.61, HBA 7, HBD 0, PSA 99.13, QED 0.4
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CN3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: UYGZOMLQUUQWTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  132.55 nM (pChEMBL 6.877999782562256)
Descriptors: MW 397.91, ALogP 3.25, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(Br)cc1)N1CCCC1)OCO2
InChIKey: CNHAVYWPOCSGHE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.25, ALogP 4.07, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1CC1CCCO1
InChIKey: LJTITOJDLYCUGS-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67035 nM (pChEMBL 4.173999786376953)
Descriptors: MW 409.87, ALogP 4.16, HBA 4, HBD 2, PSA 78.45, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(SCC)c2cc3c(n2C1=O)CCCC3
InChIKey: CPSOMWZCOOZHJZ-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 305.4, ALogP 3.05, HBA 5, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCN(C(=O)Cc5cccs5)CC4)nc32)cc1
InChIKey: KCEILGTWUOGPMP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.63, ALogP 4.28, HBA 8, HBD 1, PSA 97.03, QED 0.45
Compound (SMILES): COc1ccccc1C1=NC(c2ccc(C)cc2)N=C1C
InChIKey: VLZXHIOAOFAPFB-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 278.36, ALogP 3.97, HBA 3, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(-c2ccccc2)cc1
InChIKey: RUUIIXBPIYJULM-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  82440 nM (pChEMBL 4.084000110626221)
Descriptors: MW 453.45, ALogP 5.79, HBA 4, HBD 3, PSA 112.93, QED 0.33
Compound (SMILES): Clc1ccc2nc(-c3ccc(Br)s3)cn2c1
InChIKey: CFGPYJKNIUPURR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 313.61, ALogP 4.48, HBA 3, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): COc1ccc(F)cc1CN1CCN(c2cc(C)nc3c4c(C)cc(C)nc4nn23)CC1
InChIKey: GFZHYQKRYWZHJJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.52, ALogP 3.67, HBA 7, HBD 0, PSA 58.79, QED 0.49
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(C(=O)O)cc1
InChIKey: RISAHTSTFIWXOL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.39, ALogP 3.92, HBA 4, HBD 2, PSA 79.53, QED 0.71
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccccc2Br)o1
InChIKey: QEKJWVLLYXEGCP-WQLSENKSSA-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 332.15, ALogP 4.03, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCCCC1
InChIKey: DORUKQXMAKRFRF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3650 nM (pChEMBL 5.438000202178955)
Descriptors: MW 385.51, ALogP 4.05, HBA 5, HBD 0, PSA 63.16, QED 0.68
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1)N1CCCC1
InChIKey: YWMZXRMVTLYECI-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 449.6, ALogP 2.8, HBA 6, HBD 2, PSA 108.05, QED 0.63
Compound (SMILES): CCn1c(=N)c(C(=O)NC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: NQBGFGFQNAOPIR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.35, ALogP 0.82, HBA 6, HBD 2, PSA 92.25, QED 0.69
Compound (SMILES): C=CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2
InChIKey: FEPLCODWFOEWGR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.53, ALogP 4.1, HBA 5, HBD 1, PSA 55.19, QED 0.76
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1
InChIKey: ZEFIDGGKMGCFDD-XDHOZWIPSA-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 405.39, ALogP 3.41, HBA 4, HBD 2, PSA 91.64, QED 0.5
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4cccc(Cl)c4)on3)n2)cc1
InChIKey: FXVNVFCPYOLSDI-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 392.85, ALogP 4.8, HBA 5, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): O/C(=C\c1nc2ccccc2[nH]1)c1cccs1
InChIKey: SJRMITVDOIROSD-FLIBITNWSA-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 242.3, ALogP 3.68, HBA 3, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4C)n3C)cs2)cc1
InChIKey: VDWIGFDXDXDOMU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.57, ALogP 5.59, HBA 7, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): Cc1ccc2c(C)ccc(O)c2n1
InChIKey: GQUFSGXAEOXQJC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 173.21, ALogP 2.56, HBA 2, HBD 1, PSA 33.12, QED 0.66
Compound (SMILES): CCc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1
InChIKey: YBOMSOYDNVKDBA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.32, ALogP 2.97, HBA 4, HBD 0, PSA 43.08, QED 0.7
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: SREITWSGXSNLBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.49, ALogP 4.23, HBA 5, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(-c2nc3ncccn3c2C)c1
InChIKey: JIOKYSCECFYDKL-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 443.89, ALogP 5.57, HBA 6, HBD 1, PSA 85.32, QED 0.39
Compound (SMILES): CCc1cc(=O)oc2c(C)c(O)c(CN(C)C)cc12
InChIKey: RARZFUFPUFBUEE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.32, ALogP 2.43, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1.Cl
InChIKey: KCBOUHQOBPIIQM-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.73, ALogP 4.95, HBA 6, HBD 0, PSA 73.82, QED 0.31
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: BFNOZDAIYYYRGE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.37, ALogP 5.65, HBA 5, HBD 4, PSA 102.75, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C/[N+](=O)[O-])c1
InChIKey: CYNCWVWKWZDOOE-SOFGYWHQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.23, ALogP 2.42, HBA 4, HBD 1, PSA 85.37, QED 0.67
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
InChIKey: UUAUWASBALYUFD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 346.41, ALogP 3.62, HBA 6, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): COc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCC(=O)NCc2ccco2)cc1
InChIKey: DDOQJGWQUBNRFI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 500.58, ALogP 5.01, HBA 8, HBD 1, PSA 91.41, QED 0.27
Compound (SMILES): CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)CC1
InChIKey: JJZKDKYUXKPIGW-KAMYIIQDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.38, ALogP 1.02, HBA 7, HBD 1, PSA 109.16, QED 0.46
Compound (SMILES): COc1ccccc1C1CC(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1S(C)(=O)=O
InChIKey: HMQDJIYNQXROAK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 508, ALogP 5.38, HBA 6, HBD 1, PSA 92.09, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)c3ccccc23)c(C)c1
InChIKey: UNYNIYOFKWPUAO-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 537.6, ALogP 5.5, HBA 7, HBD 0, PSA 106.53, QED 0.21
Compound (SMILES): CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1
InChIKey: POPMMLJGRKTSRD-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 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.28, ALogP 5.85, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1cc(=O)n(C)c2cc(N(C)C)ccc12
InChIKey: QDMMJNKNTHFMOY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.28, ALogP 1.61, HBA 4, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): CCOC(=O)NC(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: UWKDYAQABYPMTM-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 293.35, ALogP 1.93, HBA 6, HBD 1, PSA 92.08, QED 0.85
Compound (SMILES): O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: NVSLUHWWAYMXSZ-PJEZACDQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.43, ALogP 3.68, HBA 5, HBD 0, PSA 70.83, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)c3cc4c(cc3n2)OCO4)cc1
InChIKey: XAESXNPBEDJXJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.34, ALogP 2.93, HBA 6, HBD 1, PSA 82.57, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: SGANGEJIAMYACI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 329.38, ALogP 3.95, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: WTTJSZMHLRCCHR-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 520.76, ALogP 4.84, HBA 4, HBD 2, PSA 64.68, QED 0.44
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: ARRCGXZYPJPXFN-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 298.37, ALogP 2.3, HBA 6, HBD 2, PSA 108.85, QED 0.89
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(-c2cccs2)on1
InChIKey: WBERBCATLAGNRF-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.29, ALogP 5.21, HBA 6, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): CCCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: GROCSHUQOZDEOU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.44, ALogP 5, HBA 6, HBD 1, PSA 77, QED 0.47
Compound (SMILES): Cc1ccccc1NC1=NN=C(c2ccccc2F)CS1
InChIKey: SVSVLBHIFZWSRG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.37, ALogP 4.05, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: DMTGWMBPXZPIDN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.94, ALogP 5.5, HBA 4, HBD 1, PSA 61.77, QED 0.33
Compound (SMILES): Fc1cccc2sc(Nc3nnc(-c4ccco4)o3)nc12
InChIKey: GAMMRBPIJMZJKC-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.29, ALogP 3.82, HBA 7, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1
InChIKey: BFJXGNDCJKJBPA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.35, ALogP 3.42, HBA 8, HBD 4, PSA 184.94, QED 0.26
Compound (SMILES): N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCCCC1
InChIKey: WLUMHQSQNVSEBQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.25, ALogP 4.27, HBA 5, HBD 0, PSA 62.29, QED 0.8
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1
InChIKey: ISGMIHLSQOEQFW-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 448.53, ALogP 4.44, HBA 7, HBD 1, PSA 79.96, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)OCO2
InChIKey: WMXWVZCVZYGPAL-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 357.37, ALogP 4.21, HBA 4, HBD 2, PSA 76.24, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]
InChIKey: KICACNOHWYSQPY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 3.7, HBA 5, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): N#CC1=C(N)Oc2c(O)cc3ccccc3c2C1c1ccsc1
InChIKey: CSRKUFJIAPRYOO-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 320.37, ALogP 3.83, HBA 5, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3nccs3)c(N)c12
InChIKey: JLFNVNLPEWKLMS-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 334.43, ALogP 3.04, HBA 7, HBD 2, PSA 90.13, QED 0.77
Compound (SMILES): Cl.O.Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: KYFYMRRISDKLIF-LVVRIOTCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: UHEGZSZRLPTCPP-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 430.87, ALogP 4.43, HBA 5, HBD 3, PSA 100.8, QED 0.51
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3c(s2)CC(C)CC3)ccc1O
InChIKey: LBUWSWNRWTZFFY-MDWZMJQESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.42, ALogP 4.05, HBA 5, HBD 1, PSA 66.14, QED 0.86
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
InChIKey: VWTVRHAEVXUNGT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 514.33, ALogP 4.56, HBA 6, HBD 1, PSA 98.77, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: OPIKWSWZCARNGZ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 509.9, ALogP 4.62, HBA 7, HBD 2, PSA 144.71, QED 0.19
Compound (SMILES): O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: XUXXLGUXTCGTMM-YBEGLDIGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.37, ALogP 3.04, HBA 7, HBD 2, PSA 135.38, QED 0.46
Compound (SMILES): CCOC(=O)c1cnn2c(C)cc(-c3ccc(F)cc3)nc12
InChIKey: VQILILFDCZMTIG-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 299.31, ALogP 3.02, HBA 5, HBD 0, PSA 56.49, QED 0.7