lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1
InChIKey: XHPGFTXTWZKGGH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.36, ALogP 4.04, HBA 4, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1OC
InChIKey: GZFWLORVRFBSBC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.45, ALogP 2.51, HBA 6, HBD 1, PSA 77.77, QED 0.69
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S
InChIKey: GYQIRCYVGHOEPR-ZHZULCJRSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 419.53, ALogP 4.74, HBA 4, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1
InChIKey: NLFLVZUKOLZUEG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.36, ALogP 1.03, HBA 5, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): COc1cc(CNC(=O)c2cccc(COc3ccc(Cl)cc3)c2)cc(OC)c1
InChIKey: UKPJQPHIUMZQMG-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 411.89, ALogP 4.87, HBA 4, HBD 1, PSA 56.79, QED 0.57
Compound (SMILES): O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)C1CCCO1
InChIKey: ZKDACESROWSNQW-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 390.32, ALogP 4.25, HBA 6, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: NCJWGBJRAAVPKH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 526.64, ALogP 4.78, HBA 7, HBD 1, PSA 111.54, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.CS(=O)(=O)O
InChIKey: RXTLRPVFJCADPD-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.44, ALogP 4.5, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1
InChIKey: OLOAHCYFGSBAIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.66, ALogP 3.06, HBA 7, HBD 0, PSA 86.71, QED 0.55
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: SSXZTEZNFIZHDX-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 394.56, ALogP 4.59, HBA 4, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)cc(Cl)c1O
InChIKey: MVPSDMGFQISYQW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.86, ALogP 3.56, HBA 5, HBD 3, PSA 96.89, QED 0.68
Compound (SMILES): CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(O)c2ccccc21
InChIKey: PRCUDVKEOWCTRG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.44, ALogP 1.66, HBA 6, HBD 3, PSA 117.5, QED 0.56
Compound (SMILES): CCC(=O)Nc1nnc(-c2ccncc2)s1
InChIKey: LEBVQVIOXIIKCJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.28, ALogP 1.95, HBA 5, HBD 1, PSA 67.77, QED 0.88
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1cccc(C(F)(F)F)c1
InChIKey: TZVYAYJQIMZLKA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.37, ALogP 6.14, HBA 4, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)c1
InChIKey: YVEVNUWCYIBTDY-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 419.53, ALogP 5.05, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): O=C(O)c1cccc(NC(S)=NC(NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1
InChIKey: GPWHVVCHKQBJTJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 491.74, ALogP 4.12, HBA 5, HBD 4, PSA 133.93, QED 0.12
Compound (SMILES): CN1CCN(c2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)CC1
InChIKey: WMAJWZGKANIMBO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.78, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)Nc3nc(C)cs3)o2)cc1
InChIKey: SPJDZQSRXOBJIS-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 376.46, ALogP 3.16, HBA 8, HBD 1, PSA 90.14, QED 0.63
Compound (SMILES): CC(C)OC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1
InChIKey: SVFIJODYLOVXTG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.44, ALogP 3.4, HBA 5, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): Cc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2C(N)=O)cc1
InChIKey: CNEBWDWIEPIIPY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.43, ALogP 3.71, HBA 5, HBD 3, PSA 98.21, QED 0.61
Compound (SMILES): C[C@H](CO)NC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: NGOJVBATSPYRKC-USLZCFDFSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.54, ALogP 3.81, HBA 4, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)cs1
InChIKey: GQEAYYMVEMMALD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.88, ALogP 4.85, HBA 5, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): Cc1n[nH]c(C)c1CCCCOc1ccccc1F
InChIKey: FBYTVXTWDMDMHP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.33, ALogP 3.57, HBA 2, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: RPYILSGYYJOWHA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.51, ALogP 4.11, HBA 8, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): COc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NCC2CCCO2)CCC3)cc1
InChIKey: PZBAVFRGPOUBRQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.53, ALogP 3.17, HBA 6, HBD 2, PSA 85.89, QED 0.67
Compound (SMILES): O=S(=O)(c1cccs1)N1CCc2ccccc21
InChIKey: VKWXAKYBRFHZQC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.36, ALogP 2.5, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CC(=O)c1ccc(NC(=O)COc2ccccc2-c2nc(C)no2)cc1
InChIKey: DMNOFHKWWINXEB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.36, ALogP 3.27, HBA 6, HBD 1, PSA 94.32, QED 0.69
Compound (SMILES): CCOCc1cc(C)nc(O)c1C#N
InChIKey: NFLFYAQXZHFLQE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.22, ALogP 1.5, HBA 4, HBD 1, PSA 66.14, QED 0.79
Compound (SMILES): CCOCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
InChIKey: IRMXHWCFKQILQY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.4, ALogP 2.78, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c(F)c1
InChIKey: PVELINLRHHCFTD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.33, ALogP 2.58, HBA 4, HBD 0, PSA 53.76, QED 0.82
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1ccco1)C(=O)/C2=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: NVWFNGRWBYLOQL-HZHRSRAPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.51, ALogP 3.72, HBA 8, HBD 1, PSA 98.71, QED 0.33
Compound (SMILES): COc1ccc(N/C=C(/C(C)=O)c2ccccc2)cc1
InChIKey: IWFAYYOSQNBDSP-ATVHPVEESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1
InChIKey: CJHZAHXBFRCAFO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.53, ALogP 3.51, HBA 6, HBD 2, PSA 118.37, QED 0.61
Compound (SMILES): CN(C)CCCN(Cc1ccccc1)C(S)=Nc1ccc(SC(F)F)cc1
InChIKey: KHGLQHIIRGJDIY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.57, ALogP 5.37, HBA 3, HBD 1, PSA 18.84, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc1C
InChIKey: LCGMIDAJDNXEAC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.51, ALogP 5.03, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccnc2)cc1
InChIKey: ROJINHVCDWTIDP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.56, ALogP 3.62, HBA 5, HBD 1, PSA 74.77, QED 0.52
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(F)c(F)c3)c2)C1
InChIKey: XDASKVNQUSJGAR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.47, ALogP 3.32, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): CC(C)=C[C@H]1[C@@H](C(=O)Oc2ccccc2C(C)C)C1(C)C
InChIKey: ZLSWBDLJHFJFHB-RDJZCZTQSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.42, ALogP 4.95, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cc2ccccc2oc1=O
InChIKey: PSHLFTMJJZRDTR-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 398.44, ALogP 4.7, HBA 6, HBD 0, PSA 83.96, QED 0.28
Compound (SMILES): CCOC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O
InChIKey: NXBPOPIEDGTTNV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.33, ALogP 0.99, HBA 5, HBD 1, PSA 77.4, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C1CCC3=C([C@H](C)OC3=O)N1CC2
InChIKey: BTYBADZGKGWDHC-XLLULAGJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.37, ALogP 2.6, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CCCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1Cl
InChIKey: XXGYLVGJPUMZGF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.85, ALogP 4.84, HBA 2, HBD 1, PSA 37.27, QED 0.86
Compound (SMILES): CCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: XEEMITAGKWAECL-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 437.32, ALogP 4.38, HBA 6, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1
InChIKey: ARNGBSRPBQXTBD-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.5, ALogP 3.27, HBA 4, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): Cc1nc2cc(NC(=O)N(C)c3ccc4ccccc4c3)ccc2o1
InChIKey: WVFPLVHYQKUNBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 4.96, HBA 3, HBD 1, PSA 58.37, QED 0.56
Compound (SMILES): CCc1c(C)nc(N)nc1N1N=C1SCC#N
InChIKey: DLOHALUYYBFMDI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.31, ALogP 1.28, HBA 7, HBD 1, PSA 90.96, QED 0.87
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2ccc(OC)c(C)c2OC)C(C#N)=C(N)O1
InChIKey: BHVXBUSDYVYTHK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.45, ALogP 3.44, HBA 7, HBD 1, PSA 103.8, QED 0.72
Compound (SMILES): CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccnc2)n1C
InChIKey: HHBZCFGIIYGFQZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.45, ALogP 4.89, HBA 7, HBD 0, PSA 56.49, QED 0.45
Compound (SMILES): CC(C)n1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: UBRGEODVBHYTHJ-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 358.47, ALogP 2.73, HBA 6, HBD 1, PSA 72.68, QED 0.54
Compound (SMILES): Cc1ccc(Oc2ncccc2COC(=O)Nc2ccccc2C)cc1
InChIKey: FKFDFNMKXADWLF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 5.24, HBA 4, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): Cc1nnc2sc(SCc3cccc(Cl)c3)nn2c1=O
InChIKey: LYTZFYGVCIXOGQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.82, ALogP 2.8, HBA 7, HBD 0, PSA 60.15, QED 0.69
Compound (SMILES): c1ccc(-c2cn3nc(-c4ccccc4)cnc3n2)cc1
InChIKey: FSZCGHRDZGICOK-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 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: DTMISLBSBVGBLZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.51, ALogP 3.78, HBA 3, HBD 1, PSA 48.72, QED 0.81
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccccc4F)oc(=O)c23)cc1OC
InChIKey: YIZNYBHCGKMSHI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.4, ALogP 4.74, HBA 6, HBD 0, PSA 61.56, QED 0.51
Compound (SMILES): CC(C)Cn1cc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2c1=O
InChIKey: IBDNQAXUHUJIHV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.96, ALogP 4.67, HBA 4, HBD 1, PSA 57.58, QED 0.64
Compound (SMILES): CCc1c(C)nc2cc(-c3ccccc3)nn2c1O
InChIKey: JROWXNNIYBVTIV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.31, ALogP 2.97, HBA 4, HBD 1, PSA 50.42, QED 0.76
Compound (SMILES): O=C(CSc1ccccn1)Nc1cccc2ccccc12
InChIKey: GYPSGPPMQLIXPK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.38, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(C)c(C)c3)no2)c1
InChIKey: FBPULHRMKRCQGB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.39, ALogP 4.23, HBA 5, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1CCSc2sccc2C1=O
InChIKey: HIDVSNSFUZYINN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.38, ALogP 3.14, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): COc1ccccc1CNc1cc(-c2cccc(C#N)c2)ncn1
InChIKey: HNQRMLVIJJUBQT-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.36, ALogP 3.64, HBA 5, HBD 1, PSA 70.83, QED 0.78
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIKey: NYMBVWUZYDVROA-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 269.37, ALogP 0.94, HBA 4, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): CC(=O)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIKey: AIFGMUQKEOBNOJ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 355.19, ALogP 3.87, HBA 3, HBD 0, PSA 51.21, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccccc1C(F)(F)F
InChIKey: JAFQLVAJBDHORO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.83, ALogP 3.88, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: JSZMLWHYMCXPMX-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 507.91, ALogP 7.62, HBA 5, HBD 1, PSA 73.86, QED 0.24
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CC3c4ccccc4C2c2ccccc23)c1
InChIKey: JFEXBBUUAPQPJA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.47, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2c(n3S(=O)(=O)c3ccc(C)cc3)CCCC2=O)cc1
InChIKey: AWWRDRQFWBNGHU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 508.62, ALogP 4.81, HBA 6, HBD 1, PSA 102.31, QED 0.42
Compound (SMILES): COc1ccc(N=C(S)NCCc2c[nH]c3ccc(OC)cc23)c(OC)c1
InChIKey: CHLCWSCCBFFQNY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.49, ALogP 3.94, HBA 4, HBD 3, PSA 67.87, QED 0.33
Compound (SMILES): Cc1ccc(CSc2nc3cccnc3n2Cc2ccc(C(=O)NCCc3ccccc3)cc2)cc1
InChIKey: PQSVNFIQQOZXTF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.65, ALogP 6.05, HBA 5, HBD 1, PSA 59.81, QED 0.25
Compound (SMILES): COc1ccc2nc(N3C(=O)CC(Cc4ccc(Cl)cc4)C3=O)sc2c1
InChIKey: CUBRLSCXYNJYQM-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.86, ALogP 4.08, HBA 5, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): COc1cccc(OCCn2cc(C(C)=O)c3ccccc32)c1
InChIKey: ANAUFBRTKUSBRQ-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 309.37, ALogP 3.93, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1nccc2ccccc12
InChIKey: KXIAYOHGMQBMRT-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 273.29, ALogP 3.4, HBA 3, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): CN(CC1COc2ccccc2O1)C(S)=NC1CCCCC1
InChIKey: CSAQGIFZPAFMLU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.46, ALogP 3.38, HBA 3, HBD 1, PSA 34.06, QED 0.53
Compound (SMILES): COC(OC)c1ccc(C#N)c(SCc2ccccc2)n1
InChIKey: DOCVLBFSNORPPT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 300.38, ALogP 3.54, HBA 5, HBD 0, PSA 55.14, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3cccnc3)c2=N)cc1
InChIKey: NHILPUIUUHRSGD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.5, ALogP 2.51, HBA 8, HBD 2, PSA 114.37, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4ccc(OC)cc4)CC3)C2)cc1
InChIKey: CAQKDKYAMHICMV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.54, ALogP 4.25, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)Cc2ccc3oc(C(=O)O)cc3c2)c(O)c1
InChIKey: BJEGHXIETXORPL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.33, ALogP 3.66, HBA 5, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): O=C(O)CP(=O)(c1ccccc1)c1ccccc1
InChIKey: DDTNHSJIKJRPTF-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.23, ALogP 2.09, HBA 2, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccccc1F
InChIKey: KVEYCPZWHQMLKU-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 350.32, ALogP 5.03, HBA 3, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccccc2O)nc2ccccc12
InChIKey: XXDWHCBZRZWMFZ-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 343.39, ALogP 4.75, HBA 5, HBD 2, PSA 67.27, QED 0.56
Compound (SMILES): Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: WWAUNMJQFAJHAD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.39, ALogP 2.29, HBA 4, HBD 1, PSA 49.57, QED 0.86
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCCCO
InChIKey: LTHDEOLHQDOWDP-AATRIKPKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 299.35, ALogP 0.75, HBA 4, HBD 3, PSA 103.7, QED 0.51
Compound (SMILES): CC(C)CCNC(=O)C(c1ccco1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N
InChIKey: HBFQSGORPBXZLC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.57, ALogP 2.96, HBA 7, HBD 3, PSA 144.55, QED 0.42
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: RLYFVNMSDZNFEH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.22, ALogP 3.65, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2ccc3ccccc3c2)c2c[nH]c3ccccc23)cc1
InChIKey: XQRWJVXFYWNIAM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.61, ALogP 5.5, HBA 3, HBD 2, PSA 65.2, QED 0.33
Compound (SMILES): COc1ccc(CCNc2cc(C)nc3c(-c4ccccc4)c(C)nn23)cc1OC
InChIKey: FGFZOQZXZJVXND-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 402.5, ALogP 4.68, HBA 6, HBD 1, PSA 60.68, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3nc2O)CC2COCCO2)cc1
InChIKey: HEFOZZFRRHVPKM-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 435.52, ALogP 4.32, HBA 5, HBD 2, PSA 83.92, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)no1
InChIKey: HEBURSMXCSPMGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.42, ALogP 4.82, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1ccccc1)C(C#N)=C(N)O2
InChIKey: XWZAWPMDEPDHEE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.4, ALogP 3.46, HBA 5, HBD 1, PSA 76.86, QED 0.79
Compound (SMILES): COC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIKey: BJGOFFUJMGOTPH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.36, ALogP 2.94, HBA 5, HBD 0, PSA 61.19, QED 0.69