lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)C(CC(C)C)NC(=O)c2ccccc2C)cc1
InChIKey: GVFGQVSRJZHXFK-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 368.48, ALogP 3.46, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1
InChIKey: CRZZTLGWKFRALH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.53, ALogP 4.47, HBA 5, HBD 3, PSA 127.36, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3n(n2)C(c2ccccc2OC)C(C(=O)Nc2cccnc2)=C(C)N3)cc1
InChIKey: WENNWOWWDKBVAO-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 468.52, ALogP 4.28, HBA 8, HBD 2, PSA 103.19, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1Br)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1
InChIKey: LXGYWFFKKYMJOG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.32, ALogP 4.69, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCCCC1
InChIKey: BBHQDBUQPQXYMG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.43, ALogP 3.25, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=c1cccc2n1CC1CC2CN(Cc2ccc3c(c2)OCO3)C1
InChIKey: VZFXWAWGHQSKOJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.38, ALogP 2.2, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: WUQMOCJWYXPFOO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.45, ALogP 3.29, HBA 8, HBD 1, PSA 111.08, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C)cc2N)cc1
InChIKey: YQSZHCXCUDINAM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 203.25, ALogP 1.77, HBA 4, HBD 1, PSA 53.07, QED 0.81
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)N2CCCCC2C)c1
InChIKey: RYOKIJKDWWZWGL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 3.3, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): C=CCN1C(=O)CSc2ccc(C(=O)NC(C)c3ccccc3)cc21
InChIKey: YGUDVUAWYYHWFQ-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 352.46, ALogP 3.8, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc(F)cc1)CN2
InChIKey: PVMKFXMDGGVESK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 304.32, ALogP 0.61, HBA 6, HBD 1, PSA 59.27, QED 0.88
Compound (SMILES): CCOC(=O)C1CCCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)C1
InChIKey: VSBCTXNXWFVHHB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.83, ALogP 1.96, HBA 6, HBD 1, PSA 84.4, QED 0.82
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2c(s1)-c1ccccc1SC2
InChIKey: BTQBWTNOWWRTFJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.46, ALogP 5.09, HBA 3, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): COc1ccccc1-n1c(O)cc(=O)nc1SCC(=O)Nc1cccc2ccccc12
InChIKey: RBMLRRNHCGWWOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.49, ALogP 3.83, HBA 7, HBD 2, PSA 93.45, QED 0.35
Compound (SMILES): O=C(NCCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIKey: UDCFIGLAHCJHBP-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 280.17, ALogP 1.12, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): COc1cccc(CC(=O)NCCCSc2ccccc2)c1
InChIKey: AUQSKRAPMOBRQR-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 315.44, ALogP 3.54, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)c2c(C)cc(C)nc2n1
InChIKey: PHFZGDMWXAKPNC-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 320.42, ALogP 2.31, HBA 6, HBD 1, PSA 79.21, QED 0.67
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3cccn3C)C2)C1
InChIKey: ODZHFURLCXLMOG-QFIPXVFZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.49, ALogP 3.16, HBA 4, HBD 0, PSA 37.71, QED 0.83
Compound (SMILES): COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C(F)(F)F)c1
InChIKey: KBHLTBFWHFLTDR-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  5240 nM (pChEMBL 5.281000137329102)
Descriptors: MW 411.38, ALogP 1.56, HBA 8, HBD 1, PSA 83.08, QED 0.62
Compound (SMILES): Clc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)c(Cl)c1
InChIKey: LWKKAKWVCNQIPT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.3, ALogP 5.12, HBA 6, HBD 0, PSA 52.31, QED 0.63
Compound (SMILES): COc1ccccc1-c1nn2c(=O)cc(C)nc2s1
InChIKey: PZEBZVFVLRMDCS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.32, ALogP 2.14, HBA 6, HBD 0, PSA 56.49, QED 0.72
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(Br)o1
InChIKey: OCGRRRFNXDLIMB-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 317.14, ALogP 3.84, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DTAZJMGMYSJSSR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.92, ALogP 3.19, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): CCN1CCN(C(c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1
InChIKey: SLAGVSRCRVOUJS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.5, ALogP 3.37, HBA 6, HBD 1, PSA 61.85, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc1
InChIKey: FQVOOPHRDVMCKS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.42, ALogP 2.73, HBA 6, HBD 0, PSA 62.97, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)N=C(C)c2c(C)ccc(C)c2S3)cc1
InChIKey: DUOOTMIPVTVFCU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.55, ALogP 5.85, HBA 4, HBD 1, PSA 50.69, QED 0.58
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c1OC
InChIKey: MXTLLQMWRHTBRB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 418.52, ALogP 5, HBA 5, HBD 0, PSA 62.56, QED 0.54
Compound (SMILES): O=P(CCNCc1ccco1)(c1ccccc1)c1ccccc1
InChIKey: BBADOYXPEAFTBN-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 325.35, ALogP 3.38, HBA 3, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): CC(=O)Nc1c(Cl)n(C(C)=O)c2ccccc12
InChIKey: APVRWJPHJGBMDM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.69, ALogP 2.91, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2cccs2)n1Cc1ccco1
InChIKey: CDLLVFWQEXOSSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.51, ALogP 3.61, HBA 7, HBD 0, PSA 64.16, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)s1
InChIKey: MXXVLZIUKWFNGS-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 376.47, ALogP 2.33, HBA 9, HBD 2, PSA 105.82, QED 0.64
Compound (SMILES): CCOC(=O)N1CCc2c(sc3nc(SC(C)C)n(N)c(=O)c23)C1
InChIKey: IGTLUDLAIIJCHP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.48, ALogP 2.19, HBA 8, HBD 1, PSA 90.45, QED 0.51
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1
InChIKey: MJQQVGOPCMKWHF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.41, ALogP 1.16, HBA 8, HBD 1, PSA 108.23, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: SNRDSAZMHSBUJP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.39, ALogP 3.4, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CSc1nsc(SCC(=O)Nc2ccc(Br)cn2)n1
InChIKey: AOVPZVNMXBBXTP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.31, ALogP 3.15, HBA 7, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: ABBTYIZLBREAAO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Ac-RR-AFC as substrate preincubated for 10 to 15 mins followed by substrate addition and measured for 30 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.48, ALogP 3.1, HBA 6, HBD 1, PSA 89.87, QED 0.46
Compound (SMILES): C=CCc1c(O)nc(C)nc1NCCO
InChIKey: QPDFGWIMGDUFRJ-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 209.25, ALogP 0.62, HBA 5, HBD 3, PSA 78.27, QED 0.62
Compound (SMILES): Cc1ccc2sc(NC(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIKey: ATVXOCBXBKXGHJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.4, ALogP 3.94, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): c1cncc(-c2nc(-c3cccs3)cs2)c1
InChIKey: MQPPHGXKPCJSBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.34, ALogP 3.93, HBA 4, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): O=C(c1ccc(Br)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: LEKXKGCIKWYTRP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.33, ALogP 2.66, HBA 4, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1ccc(O)c(C2=NNC(O)(C(F)(F)F)C2)c1
InChIKey: WSNWPDSRWSLLFS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.21, ALogP 1.65, HBA 4, HBD 3, PSA 64.85, QED 0.72
Compound (SMILES): CCc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: QQZHGMHCCTZSIR-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 457.51, ALogP 3.42, HBA 7, HBD 1, PSA 110.97, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)Cc2c(C)nc3ccccc3c2C)cc1
InChIKey: ZMYPJLDXEAOGAI-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 391.47, ALogP 3.5, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CCCCCCC1
InChIKey: ONUABNZBAINFMH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.38, ALogP 4.1, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC(=O)N/C(=C/c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: MZEQOECHRBQKRG-SFQUDFHCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.39, ALogP 1.98, HBA 3, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccco1
InChIKey: SLCBTBPNDJWWLW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.43, ALogP 3.85, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): N#CC1=C(SCc2ccc(C#N)cc2)N=C(N)C(c2nc(-c3ccccc3)cs2)C12CCCCC2
InChIKey: NPUKZPNLKRCUCX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 495.68, ALogP 6.76, HBA 7, HBD 1, PSA 98.85, QED 0.42
Compound (SMILES): CC(C)Sc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: HSFAUJDVPKYWPF-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 348.45, ALogP 2.26, HBA 8, HBD 0, PSA 69.78, QED 0.54
Compound (SMILES): CCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F
InChIKey: MPFMCGHSQHZKGA-ZDUSSCGKSA-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 301.38, ALogP 2.16, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N(CCO)Cc3cccs3)no2)cc1C
InChIKey: UVOXLUSLHJIGIW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.47, ALogP 3.57, HBA 6, HBD 1, PSA 75.8, QED 0.64
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1ccc(Cl)cc1
InChIKey: UVMOYTREJUWEPW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.97, ALogP 3.84, HBA 6, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): CCOc1ccc2[nH]c(SCC3CC3(Cl)Cl)nc2c1
InChIKey: UHJUIVPFOFFAAE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.24, ALogP 4.25, HBA 3, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): Cl.c1ccc(COc2ccccc2CNCc2cccnc2)cc1
InChIKey: CXSBYTSVMITKAC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.39, ALogP 3.95, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c1
InChIKey: NRTGVLZLXDKIFN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.56, ALogP 4.52, HBA 6, HBD 1, PSA 93.9, QED 0.49
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccco2)CC1
InChIKey: VIVQOZQJUQXXSP-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 328.32, ALogP 1.61, HBA 5, HBD 0, PSA 72.22, QED 0.84
Compound (SMILES): COCCn1c(-c2ccccc2)cnc1N
InChIKey: FDYBUMWSPGPHLS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.27, ALogP 1.78, HBA 4, HBD 1, PSA 53.07, QED 0.85
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: LPZSEIVRTMPBNR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.83, ALogP 5.46, HBA 3, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): O=S1(=O)CCC(NC(=S)NC2CCS(=O)(=O)C2)C1
InChIKey: XEFICVPSYOOJMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.44, ALogP -1.18, HBA 5, HBD 2, PSA 92.34, QED 0.62
Compound (SMILES): C[C@H]1Cc2c(-c3ccccc3)nc3c(c2CO1)CN(C(=O)C1CCCCC1)CC3
InChIKey: DVFUIOHUTUJUMZ-KRWDZBQOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.53, ALogP 4.67, HBA 3, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nc(-c3cccc(C)c3)no2)C2CCCCC2)cc1
InChIKey: DUVMBADAJCHRAV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.55, ALogP 4.88, HBA 5, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): CN(Cc1ccco1)C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1
InChIKey: HGJGMSSWJUBPOV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.49, ALogP 2.19, HBA 9, HBD 0, PSA 93.6, QED 0.61
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4cccc(Cl)c4)nc3C)cs2)cc1
InChIKey: BDECMRCLKKDNOU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.98, ALogP 6.53, HBA 6, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): CCOc1ccc(-c2cc(C)n3nc(C(=O)Nc4ccc(C)c(C)c4)cc3n2)cc1
InChIKey: TUICAWHCCCOIJF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.48, ALogP 4.97, HBA 5, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): Cc1cc(C)n2nc(C(=O)NNC(=O)c3ccccc3)nc2n1
InChIKey: LMOHGFVBJYQTCO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 310.32, ALogP 0.82, HBA 6, HBD 2, PSA 101.28, QED 0.68
Compound (SMILES): NC(=NOC(=O)CCCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: SPRBSLNYUREYFM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.34, ALogP 2.78, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccco1
InChIKey: RRLDRDVTVZKUGW-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 250.21, ALogP 0.7, HBA 6, HBD 1, PSA 103.2, QED 0.62
Compound (SMILES): CCn1c2ccccc2c2nn(C)c(=N)nc21
InChIKey: DRLZXTGDSHAAPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 227.27, ALogP 1.42, HBA 5, HBD 1, PSA 59.49, QED 0.68
Compound (SMILES): COc1cc(C(O)P(=O)(OC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: JKRWCSILKVVMTP-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 423.45, ALogP 3.8, HBA 7, HBD 1, PSA 77.46, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(C)cc4)cn23)cc1OC
InChIKey: QMAXWXYNFJXPGA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.58, ALogP 5.51, HBA 6, HBD 1, PSA 64.86, QED 0.34
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: LLPAQGITLNUVDM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.97, ALogP 3.23, HBA 5, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CC(Cc1ccccc1)C(=O)N[C@@H](CO)Cc1ccccc1
InChIKey: OFSOYPGIGREJBS-KPMSDPLLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.4, ALogP 2.59, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2
InChIKey: PCMCKCSSYOAPJI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.41, ALogP 3.86, HBA 4, HBD 1, PSA 59.16, QED 0.87
Compound (SMILES): Cc1ccccc1-c1cncnc1NCc1cccs1
InChIKey: ULZJYAKLCFRUQN-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.38, ALogP 4.13, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccccc1F
InChIKey: RENAWGQIHCWXQF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.23, ALogP 3.61, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCN1CCCC1Cn1cnc2c3c(Cl)cccc3nc-2c1O
InChIKey: AHNGFMANMVPMLG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.82, ALogP 3.38, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): Cl.O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIKey: CEUMONXVSJOJIH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.81, ALogP 3.14, HBA 6, HBD 3, PSA 91.68, QED 0.58
Compound (SMILES): CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CCCCC1
InChIKey: DRUIZNXKHLVTGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.47, ALogP 5.02, HBA 6, HBD 1, PSA 98.54, QED 0.42
Compound (SMILES): Cc1snc(SCC(=O)c2ccc(F)cc2)c1C#N
InChIKey: PBTMUXAPLIAHBK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.36, ALogP 3.44, HBA 5, HBD 0, PSA 53.75, QED 0.64
Compound (SMILES): Cc1c(NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: OUTODQSSWVJHSQ-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 433.77, ALogP 3.75, HBA 5, HBD 2, PSA 68.06, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCc2ccc(Br)cc2)CC1
InChIKey: BMSRHOFGAZKINE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.33, ALogP 2.98, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc2ccccc2n1)c1ccccc1Cl
InChIKey: PQWLOKSYXGPRQU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.79, ALogP 3.69, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Cc1cc(-c2ccc(N3CCOCC3)cc2)nc2ccccc12.Cl
InChIKey: WWIVBRNQHDBBKB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.39, ALogP 4.05, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCN2C(C)CCCC2C)C(=O)CS3)CC1
InChIKey: ODPKPXADMKKELP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  11256.74 nM (pChEMBL 4.948999881744385)
Descriptors: MW 522.74, ALogP 2.93, HBA 6, HBD 1, PSA 90.03, QED 0.59
Compound (SMILES): COc1cc2c(=O)c(S(=O)(=O)c3ccc(C(C)C)cc3)cn(Cc3ccccc3C)c2cc1OC
InChIKey: XTXDWMWCHXEGCD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 491.61, ALogP 5.33, HBA 6, HBD 0, PSA 74.6, QED 0.35
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)NCc1ccc(Cl)cc1
InChIKey: ZHPOJHYIVRLUBP-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.96, ALogP 5.22, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1NCCCN1CCN(c2cc(C)ccc2C)CC1
InChIKey: FTZYWXUFVNJTSM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 487.07, ALogP 4.23, HBA 5, HBD 1, PSA 65.01, QED 0.62
Compound (SMILES): COc1ccc(COC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1
InChIKey: JEUJZSOZZNQLIO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.42, ALogP 3.1, HBA 4, HBD 0, PSA 55.84, QED 0.75