lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(Cn2c(-c3cccs3)nc3ccccc32)c1
InChIKey: XQCXRUNMZXRZBK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.42, ALogP 5.12, HBA 3, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CC1(C(=O)NCCN2CCOCC2)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIKey: HUQOYUIXGJHFGX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.55, ALogP 2.61, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCOc1ccc(CSC(=N)N)cc1[N+](=O)[O-].Cl
InChIKey: FVVJLPABEVIZDT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 255.3, ALogP 2.12, HBA 5, HBD 2, PSA 102.24, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNCc2cccnc2)c(F)c1
InChIKey: XXWNTZKVFBIPSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.45, ALogP 4.37, HBA 5, HBD 1, PSA 51.97, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1C
InChIKey: WQBIMXGXVSPHNZ-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.46, ALogP 3.57, HBA 5, HBD 1, PSA 76.13, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1
InChIKey: ZXQVEMKWURAWID-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 446.57, ALogP 2.88, HBA 6, HBD 0, PSA 75.09, QED 0.72
Compound (SMILES): CN(C)c1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: RDYAGBNKOBUIKB-OAHLLOKOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.42, ALogP 1.97, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): O=C(O)[C@@H]1[C@@H](C(=O)NCc2ccncc2)[C@@H]2C=C[C@@H]1O2
InChIKey: NJOCHFDYBDTNNY-BJDJZHNGSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.28, ALogP 0.35, HBA 4, HBD 2, PSA 88.52, QED 0.77
Compound (SMILES): Cc1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIKey: HNDVHEHIAOOUOD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.45, ALogP 3.51, HBA 2, HBD 1, PSA 18.51, QED 0.86
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: CHDCBILKDYWOOU-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 416.43, ALogP 4.02, HBA 6, HBD 1, PSA 92.87, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)CC1
InChIKey: PFRHSBRCOGMZQH-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 542.66, ALogP 2.19, HBA 7, HBD 0, PSA 99.7, QED 0.55
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: QZVYRLXSFHQMEE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.46, ALogP 3.71, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): CN1CCc2cc3c(cc2C1O)OCO3.Cl
InChIKey: DLNQCQJCIITVHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 207.23, ALogP 0.89, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)C1N(O)C(=O)NC1CCCCC1
InChIKey: OLZNOLMCUCLSGY-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.59, ALogP 4.09, HBA 6, HBD 2, PSA 74.27, QED 0.42
Compound (SMILES): CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccs1
InChIKey: JQGGJWOZKVGIAX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 491.64, ALogP 3.12, HBA 7, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): C[C@@H]1CN(C2=C(Cl)C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CCN1
InChIKey: LPRSHQMQHDBICG-SECBINFHSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 350.76, ALogP 1.21, HBA 6, HBD 1, PSA 95.79, QED 0.5
Compound (SMILES): CCOc1ccc(N(Cc2ccc(OC)c(OC)c2)C(=O)c2ccco2)cc1
InChIKey: FRYNFBVFLAKDOC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.43, ALogP 4.54, HBA 5, HBD 0, PSA 61.14, QED 0.57
Compound (SMILES): C=CCn1c(SCC(=O)NCCOC)nnc1-c1cc2c(s1)CCC(CC)C2
InChIKey: PYVBFNCZYNCPNA-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 420.6, ALogP 3.56, HBA 7, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)Cc2csc(NC(=O)Nc3ccccc3OC)n2)cc1
InChIKey: MZMJOYNDLJBAJA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 15033 nM (pChEMBL 4.820000171661377)
Descriptors: MW 426.5, ALogP 3.66, HBA 6, HBD 3, PSA 101.58, QED 0.51
Compound (SMILES): CCNC(=O)NC(=O)C(C)Oc1ccc(Br)cc1Br
InChIKey: MWMWFASTTPZIJX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.06, ALogP 2.82, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1ccc(Cl)c(OCC(=O)Nc2cccnc2)c1
InChIKey: OUHSCCMQTJILEN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 276.72, ALogP 3.06, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc1
InChIKey: NGSAABABSANLFD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.44, ALogP 3.45, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(C)n1C1CCCCC1
InChIKey: YBBPQSODVBZFET-XNTDXEJSSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 345.47, ALogP 2.87, HBA 4, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCCC1
InChIKey: YDWKTSRXWVPDTL-FQEVSTJZSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.52, ALogP 5.16, HBA 3, HBD 1, PSA 27.63, QED 0.78
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCCC3)c2cc1OC
InChIKey: GAWARHWSUBUKTD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.41, ALogP 3.91, HBA 5, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): Cc1cc(OCc2nn[nH]n2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIKey: SLMKSOVUNUKOTH-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 362.39, ALogP 3.09, HBA 6, HBD 1, PSA 93.9, QED 0.55
Compound (SMILES): CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccoc1C
InChIKey: CWAHHRNWHBYOCL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.47, ALogP 3.36, HBA 8, HBD 1, PSA 85.84, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1CN1CCCCC1)c1ccccc1N1CCCC1=O
InChIKey: DCTVPBXJXXWEAS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 391.52, ALogP 3.73, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1cccnc1)c1cccc(Br)c1
InChIKey: AFKZQIOIHOKOLM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.21, ALogP 2.97, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Cc1cccc(OCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: AJWCNDGIIISORR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.54, ALogP 3.89, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIKey: QHDXSUUQVKEEOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.32, ALogP 3.45, HBA 4, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCc3cccc(Br)c3)cc1CC2
InChIKey: UJSJVBDTEZYGCE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.39, ALogP 3.87, HBA 5, HBD 1, PSA 80.37, QED 0.58
Compound (SMILES): CN1C/C(=C/c2cccs2)C(=O)/C(=C\c2cccs2)C1
InChIKey: PLOKQQNJVRLWES-JMVBYTIWSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 301.44, ALogP 3.79, HBA 4, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): S=C(Nc1ccc(Nc2ccccc2)cc1)NN1CCOCC1
InChIKey: BTAPFTLAHVLGGY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.44, ALogP 2.96, HBA 4, HBD 3, PSA 48.56, QED 0.75
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)c1C
InChIKey: SLWDACXCXXSNRZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.45, ALogP 4.27, HBA 4, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccc(C)cc4)oc(=O)c23)cc1OC
InChIKey: GVDZSWDAOUSYSV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 5759.1 nM (pChEMBL 5.239999771118164)
Descriptors: MW 379.44, ALogP 4.91, HBA 6, HBD 0, PSA 61.56, QED 0.5
Compound (SMILES): COc1ccc(N(C2CSC2)S(=O)(=O)c2ccccc2)cc1
InChIKey: WXBBWMGVPCYLCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 335.45, ALogP 3.01, HBA 4, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccccc1
InChIKey: DKJPKGHUDWMGTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.36, ALogP 3.81, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3nc2O)cc1
InChIKey: ZNAZOEPTSPYFNB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.53, ALogP 3.44, HBA 5, HBD 2, PSA 90.73, QED 0.62
Compound (SMILES): CCCn1nnc(NC(=O)/C=C/c2cc(Br)ccc2OC)n1
InChIKey: CMRGGCSMRDGPRS-QPJJXVBHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.22, ALogP 2.51, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1
InChIKey: LEGMHUCBFXAVLY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.33, ALogP 2.37, HBA 6, HBD 1, PSA 78.91, QED 0.88
Compound (SMILES): CC(C)C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1
InChIKey: ZQRSAAUSTVDGMH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.92, ALogP 4.47, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NCC1CCCO1
InChIKey: WCIIGSISOBLDMN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.36, ALogP 3.96, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): CCN1CC(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1=O
InChIKey: YGKXSUXTJJEUGF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.39, ALogP 3.06, HBA 5, HBD 0, PSA 62.47, QED 0.77
Compound (SMILES): O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC(=O)N(Cc2ccco2)C1
InChIKey: SHSNTVBJUMRPKN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.37, ALogP 3.15, HBA 5, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1OC)CC(=O)O2
InChIKey: IHSZXDULHBRRRH-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 284.31, ALogP 3.14, HBA 4, HBD 0, PSA 44.76, QED 0.64
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4ccncc4)no3)cc2)cc1
InChIKey: GWUYHWSWTKOILT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): CCOc1ccc2c(C)cc(=O)oc2c1OCC
InChIKey: MQEWGRPQDIUPMQ-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 248.28, ALogP 2.9, HBA 4, HBD 0, PSA 48.67, QED 0.78
Compound (SMILES): N#CCCN(C(=S)NC(=O)c1ccco1)c1ccccc1F
InChIKey: CVOLKLHOSXTNBI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.35, ALogP 2.85, HBA 4, HBD 1, PSA 69.27, QED 0.88
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c3c(sc21)CN(C(C)=O)CC3
InChIKey: LFRXTZKPHRNGDX-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.59, ALogP 3.3, HBA 8, HBD 1, PSA 102.64, QED 0.41
Compound (SMILES): COCC(=O)NCCSc1c(C)[nH]c2ccccc12
InChIKey: NEHXFSRGBCSPEA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.38, ALogP 2.33, HBA 3, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: HFHSTWOLJJVGOI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.88, ALogP 3.48, HBA 7, HBD 1, PSA 66.41, QED 0.86
Compound (SMILES): COC(=O)/C(=C1\Oc2ccc(C(C)(C)C)cc2S1)C(F)(F)F
InChIKey: LZCMVWMVDAPPAT-QBFSEMIESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.34, ALogP 4.42, HBA 4, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): Cl.OC(COCc1cccs1)CN1CCCCCC1
InChIKey: KKAFSKUEQVTZHW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 269.41, ALogP 2.5, HBA 4, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1Cc1cccs1
InChIKey: BQGDIRIOAIDOFR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.39, ALogP 3.04, HBA 7, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCCc1n[nH]c2c1C(C(C)C)C(C#N)=C(N)O2
InChIKey: UHAUQFUXQAABEO-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 246.31, ALogP 2.19, HBA 4, HBD 2, PSA 87.72, QED 0.86
Compound (SMILES): O=C(Cl)c1cccc([N+](=O)[O-])c1
InChIKey: NXTNASSYJUXJDV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 185.57, ALogP 1.97, HBA 3, HBD 0, PSA 60.21, QED 0.4
Compound (SMILES): COc1ccc(OC)c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIKey: DLLSZWYQHKDOEW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.48, ALogP 2.21, HBA 5, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): CC(C)NC[C@@H](O)c1ccc(O)c2ncccc12
InChIKey: RSDQHEMTUCMUPQ-CYBMUJFWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.31, ALogP 1.97, HBA 4, HBD 3, PSA 65.38, QED 0.77
Compound (SMILES): COc1ccc(C2=Nc3cc(OC)ccc3NC(c3ccncc3)=N2)cc1
InChIKey: ACYZPKNIUAXXNT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.4, ALogP 4.05, HBA 6, HBD 1, PSA 68.1, QED 0.76
Compound (SMILES): CCCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: BISANUGBRLZNKT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.37, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(O)nc2c1)N1CCCCC1
InChIKey: OTSDUYHYXRIULR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.34, ALogP 1.44, HBA 4, HBD 2, PSA 86.29, QED 0.87
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(C(C)C)cc1
InChIKey: ILLWXMMRIDUOBO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.23, ALogP 3.62, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): CN(C)CCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: ZDZWHZMMXKAMJE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 302.36, ALogP 0.61, HBA 6, HBD 2, PSA 118.57, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2oc3cccnc3c2C#CCCO)c1
InChIKey: IKTWYYWUUAXFJF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 323.35, ALogP 3.25, HBA 5, HBD 1, PSA 64.72, QED 0.75
Compound (SMILES): Fc1ccc(F)c(NC(S)=NCCc2ccccc2)c1
InChIKey: JVQSDXLSRNQRGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.35, ALogP 3.91, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C
InChIKey: NLVMTSRTOGOFQD-MWRQYBNOSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.47, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): Oc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1Br
InChIKey: LYRHKHXPDLTBIP-QPJJXVBHSA-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 342.19, ALogP 4.58, HBA 3, HBD 2, PSA 53.35, QED 0.72
Compound (SMILES): Nc1nc(SCC(=O)NCc2ccc(F)cc2)nc(O)c1NC(=O)c1ccc(Cl)cc1
InChIKey: BNCZDGPQAMCXHF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 4, PSA 130.23, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2)no1
InChIKey: IMXOIITYNLWIHL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.35, ALogP 1.69, HBA 8, HBD 1, PSA 98.73, QED 0.71
Compound (SMILES): CCCNC(=O)Cc1cc(O)nc(O)n1
InChIKey: JLAHOBFIZBGMSU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 211.22, ALogP -0.04, HBA 5, HBD 3, PSA 95.34, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccco2)n(C2CCCCC2)c2nc3ccccc3nc12
InChIKey: OGNMPGBLOQERST-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.48, ALogP 5.11, HBA 7, HBD 1, PSA 99.25, QED 0.44
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: NPZKQTSBTNUDPB-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 469.59, ALogP 1.13, HBA 7, HBD 1, PSA 105.25, QED 0.59
Compound (SMILES): CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1
InChIKey: NPOZQZFWCWCTDP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.86, ALogP 3.49, HBA 4, HBD 2, PSA 80.42, QED 0.57
Compound (SMILES): N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)sc2c(O)cc(O)nc12
InChIKey: VSSJGFHQKOSBOQ-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 425.41, ALogP 4.33, HBA 7, HBD 3, PSA 106.24, QED 0.54
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1
InChIKey: KWIQNBIJIUNJBY-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 397.46, ALogP 3.21, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: LZJDGVGNWDEWIX-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 516.43, ALogP 6.96, HBA 5, HBD 1, PSA 64.74, QED 0.27
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(F)cc1
InChIKey: QIAYRJDSJHMCCS-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 279.3, ALogP 1.74, HBA 5, HBD 1, PSA 83.41, QED 0.66
Compound (SMILES): O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNc1cccc(Cl)c1
InChIKey: VLPGZBFTSCWBQY-BOPFTXTBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.24, ALogP 5.01, HBA 3, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): Cc1cc(=O)c2cc(Br)ccc2n1CC(=O)NCc1ccccc1
InChIKey: NXPYFAGFAICPQQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.26, ALogP 3.39, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Cc1cc(C)c(OCCCn2ccnc2)c(C)c1
InChIKey: NOYBSQMFVVVWJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.34, ALogP 3.28, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc(NCc2ccccn2)nc1
InChIKey: HCHVKRNZKQYAFB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 253.23, ALogP 3.11, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3ccco3)nc2c1
InChIKey: GJCYVPMECYVOKJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.35, ALogP 4.38, HBA 6, HBD 1, PSA 60.93, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc3ccc4cccnc4c3[nH]2)cc1
InChIKey: KAKPGWDWUZCOGN-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 422.51, ALogP 4, HBA 4, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): CC(C)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: RKYYMFODRDXBAV-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  2460 nM (pChEMBL 5.609000205993652)
Descriptors: MW 427.46, ALogP 3.35, HBA 7, HBD 1, PSA 111.01, QED 0.41
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N(CC)CC)cc32)cc1
InChIKey: OOGLKLBOIMAZCU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.59, ALogP 2.2, HBA 6, HBD 1, PSA 105.25, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1F)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1
InChIKey: UCWXEYNRTKGIEH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.02, ALogP 6.01, HBA 3, HBD 1, PSA 37.27, QED 0.34
Compound (SMILES): Clc1ccc(Cn2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1
InChIKey: UKHXPLGNOGAENT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89064 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.91, ALogP 3.85, HBA 6, HBD 0, PSA 50.08, QED 0.52