lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12
InChIKey: YLIOUPNQGQCOBO-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 389.46, ALogP 3.48, HBA 4, HBD 1, PSA 71.41, QED 0.54
Compound (SMILES): Cc1cc(C=C2C(=O)CCCC2=O)c(C)n1-c1ccccc1
InChIKey: ALHLEMUQTSHVOW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.62
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1
InChIKey: QXFHLLATYJOLGL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.4, ALogP 3.56, HBA 5, HBD 1, PSA 79.89, QED 0.69
Compound (SMILES): O=C(Nc1ccon1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: CDDDIKSIXQVQAT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): O=S(=O)(NNc1ccc(Cl)nn1)c1ccc(F)cc1
InChIKey: SWARIIMEUSDDER-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.72, ALogP 1.57, HBA 5, HBD 2, PSA 83.98, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccc[nH]c-3n2)cc1OC
InChIKey: OPKZMXBIGLNFID-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.4, ALogP 2.66, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c1
InChIKey: AVMJNCJSYBFURN-WBVHZDCISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.79, ALogP 2.65, HBA 6, HBD 0, PSA 77.43, QED 0.75
Compound (SMILES): CC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1
InChIKey: WUWXJNPPDOONHH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.48, ALogP 4.04, HBA 6, HBD 1, PSA 71.95, QED 0.32
Compound (SMILES): CC(C)Sc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: WJBRNAKBQJXEJW-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 294.45, ALogP 2.76, HBA 6, HBD 1, PSA 55.04, QED 0.68
Compound (SMILES): N#CCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: FAGAAFRIKKKLDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.21, ALogP 4.95, HBA 2, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): CCCCOc1ccc(-c2c(C#N)c(S)nc(C)c2C(=O)Nc2ccccc2)cc1
InChIKey: NRIWBQWXWMBSOW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.53, ALogP 5.65, HBA 5, HBD 2, PSA 75.01, QED 0.38
Compound (SMILES): CCCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIKey: OZTUFEIVQLWZFW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.82, ALogP 3.48, HBA 8, HBD 0, PSA 114.71, QED 0.49
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(NC2CCCCC2)n1
InChIKey: JHADLIRNILXDSJ-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 299.76, ALogP 1.85, HBA 7, HBD 2, PSA 89.03, QED 0.8
Compound (SMILES): CCN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIKey: UWUDCQQAISVQOP-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 357.5, ALogP 3.8, HBA 5, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)c3cccs3)C(C)C)n2)cc1
InChIKey: UBNVTEWLFRLMNU-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 341.44, ALogP 4.16, HBA 5, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1
InChIKey: LVIBLPBSOHGPIX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.53, ALogP 4.44, HBA 7, HBD 1, PSA 66.8, QED 0.53
Compound (SMILES): Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1
InChIKey: JGAHOXQWNVTLNQ-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 245.67, ALogP 2.03, HBA 5, HBD 1, PSA 69.1, QED 0.71
Compound (SMILES): Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccccc1
InChIKey: NDIPHDMPQHERIW-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 335.4, ALogP 4.07, HBA 4, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): CCCS(=O)(=O)NCCc1cc2ccc(C)cc2nc1O
InChIKey: HMNYMUIQMUDURJ-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 308.4, ALogP 2.12, HBA 4, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl
InChIKey: GLVDLNJKNKWXKX-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 488.95, ALogP 3.97, HBA 6, HBD 1, PSA 102.01, QED 0.48
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/Nn3cnnc3)c3ccccc3C2=O)cc1
InChIKey: GBMMWRTXIFFINJ-LICLKQGHSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 345.36, ALogP 2.36, HBA 6, HBD 1, PSA 80.12, QED 0.58
Compound (SMILES): CC(C)Nc1nc(Oc2cccc(Cl)c2Cl)cc(C(F)(F)F)n1
InChIKey: UJEFZKJJQQWHML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.17, ALogP 5.41, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CCCn1c(CC)nc([N+](=O)[O-])c1Sc1ccc(C)cc1
InChIKey: RZJHHWLTDVBHAV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.4, ALogP 4.22, HBA 5, HBD 0, PSA 60.96, QED 0.59
Compound (SMILES): O=C(CCC1CCCC1)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIKey: ADCJCJBRMPHSLA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.55, ALogP 3.77, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): COc1ccc2oc(=O)c(-c3ccccc3C(=O)N3CCOCC3)cc2c1
InChIKey: NNLLAFBCUHUSSA-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 365.39, ALogP 2.94, HBA 5, HBD 0, PSA 68.98, QED 0.67
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)CNc2ccc(Cl)cc2)cc1
InChIKey: FEOHDJKTMGABJG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.86, ALogP 3.19, HBA 4, HBD 4, PSA 74.75, QED 0.27
Compound (SMILES): COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12
InChIKey: PHXUNYFRKSYNRN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.28, ALogP 3.59, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): O=C(CC1NCCc2ccccc21)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PGQAPBDURPHHDJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.44, ALogP 4.69, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1
InChIKey: OUWOXZMQEOZLKT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.42, ALogP 3.42, HBA 7, HBD 2, PSA 123.94, QED 0.54
Compound (SMILES): COc1ccc(OC)c(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIKey: IDEYSEQIMFVWJK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.49, ALogP 2.84, HBA 7, HBD 1, PSA 119.09, QED 0.82
Compound (SMILES): Oc1ccc(N=Nc2nccs2)c(O)c1
InChIKey: SHNIKUXMZFPPCS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.24, ALogP 2.97, HBA 6, HBD 2, PSA 78.07, QED 0.76
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(CC(=O)Nc1ccccc1)C(=O)N2
InChIKey: QDQLXUHTSKNMPH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.33, ALogP 0.15, HBA 6, HBD 2, PSA 102.2, QED 0.84
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: CCHZHRZEBFKLOE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.4, ALogP 3.67, HBA 6, HBD 1, PSA 85.09, QED 0.54
Compound (SMILES): N#C/C(=C\Nc1ccc2c[nH]nc2c1)c1nc(-c2ccccc2)cs1
InChIKey: LYUYEVBJISQBJB-XNTDXEJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.42, ALogP 4.66, HBA 5, HBD 2, PSA 77.39, QED 0.53
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O
InChIKey: FESYXZABNCGZDN-WJDWOHSUSA-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 415.49, ALogP 3.82, HBA 6, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCc4ccccc4C3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: BIQLSAIXCYFREG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.46, ALogP 2.18, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(Cl)nc4ccccc4c3s2)cc1OC
InChIKey: RQGBASQSCCTIKS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.87, ALogP 5.37, HBA 5, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): CCOC(=O)C1NN=C(C(=O)c2ccc(C)cc2)C1c1ccc(C)cc1
InChIKey: AUNICRJIKGUMOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.42, ALogP 3.16, HBA 5, HBD 1, PSA 67.76, QED 0.66
Compound (SMILES): COc1cccc(Cn2cccc(NC(=O)Nc3cccc(C#N)c3)c2=O)c1
InChIKey: IXRZVWMJDAGVPU-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 374.4, ALogP 3.42, HBA 5, HBD 2, PSA 96.15, QED 0.72
Compound (SMILES): CC1(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)CC1(Cl)Cl
InChIKey: AINAFLGAXJXZDM-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 406.06, ALogP 3.08, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(C)c2c1NC(C)(c1cccc3ccccc13)NC2=O
InChIKey: NLHYTEJFSTUJRQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.47, ALogP 4.41, HBA 5, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: SJPXWYKAIROBOA-HMMYKYKNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.57, ALogP 4.42, HBA 5, HBD 0, PSA 66.4, QED 0.44
Compound (SMILES): CCOc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: XIRNXCDCPDXGRH-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 331.38, ALogP 3.96, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1ccc2nc(SCc3nnc(-c4ccccc4[N+](=O)[O-])o3)c(C#N)cc2c1
InChIKey: CNBAJBPAHDSOHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.42, ALogP 4.67, HBA 8, HBD 0, PSA 118.74, QED 0.27
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1
InChIKey: RMYXDHJUWXSPPI-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 432.43, ALogP 5, HBA 7, HBD 0, PSA 88.11, QED 0.32
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCc3ccccn3)cc12
InChIKey: YRVPHFPSEFDDMW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.35, ALogP 3.61, HBA 4, HBD 1, PSA 68.02, QED 0.63
Compound (SMILES): C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O
InChIKey: HDEZDYWBJBSWFK-WNBZHJPXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.51, ALogP 2.67, HBA 5, HBD 2, PSA 114.09, QED 0.53
Compound (SMILES): Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: SKPGCJMFWXHAAB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.4, ALogP 2.77, HBA 3, HBD 0, PSA 39.68, QED 0.86
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccccc3)c(C)s2)c1C
InChIKey: JZCFOJGFDZJGCR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.45, ALogP 4.52, HBA 4, HBD 2, PSA 74.85, QED 0.68
Compound (SMILES): Br.CC(C)CC1CC(=O)OC1(C)C(=O)CSc1nc2ccccc2s1
InChIKey: NEEBGMCMBRBYND-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 363.5, ALogP 4.33, HBA 6, HBD 0, PSA 56.26, QED 0.56
Compound (SMILES): Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: GDROQXFQSXNBIS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 2.36, HBA 6, HBD 1, PSA 86.63, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIKey: CSMNCCQFSPSUPU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5230 nM (pChEMBL 5.281000137329102)
Descriptors: MW 416.5, ALogP 2.83, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCCCCC3)ccc21
InChIKey: BDXXEXIIGNZBOP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.43, ALogP 2.52, HBA 5, HBD 1, PSA 81.31, QED 0.93
Compound (SMILES): CCOC(=O)C1CCCN(C(=S)NC(=O)/C=C/c2ccc(F)cc2)C1
InChIKey: RUEDSEWJLZEBMA-JXMROGBWSA-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 364.44, ALogP 2.52, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2F)n1
InChIKey: OGBFBWFKVLKSIE-BQYQJAHWSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 288.35, ALogP 3.72, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: XCROIRTZLZMRII-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.87, ALogP 4.34, HBA 5, HBD 2, PSA 98.22, QED 0.66
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCO
InChIKey: VDGZCTYOSDPULF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.5, ALogP 4.67, HBA 6, HBD 2, PSA 79.97, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccc(F)cc2)C1=O
InChIKey: ISJYOGGNJNMEMJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.38, ALogP 2.1, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)c(C)n1Cc1cccs1
InChIKey: ZWXCFCHKKPQMEA-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 344.87, ALogP 5.12, HBA 3, HBD 1, PSA 34.03, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12
InChIKey: YPQVJEXYFVCXMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.31, ALogP 3.13, HBA 5, HBD 0, PSA 69.4, QED 0.41
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1
InChIKey: HLUVIKAIEKRHKU-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.58, ALogP 3.44, HBA 6, HBD 0, PSA 93.22, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Cc2c(O)nc3ccccc3c2O)c1
InChIKey: XYIQGJIJROXOBS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.34, ALogP 2.84, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): Cc1cc(C(=O)NCc2ccccc2)c(O)nc1C
InChIKey: HUGCBUVROHRBKU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.3, ALogP 2.33, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1NC(=O)c1cccs1
InChIKey: CTZROLIJCRVSTP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 449.54, ALogP 6.65, HBA 5, HBD 1, PSA 70.96, QED 0.32
Compound (SMILES): Cc1nnc(SCc2cccc(CSc3nnc(C)s3)c2)s1
InChIKey: LNSQULCBESGQSB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.56, ALogP 4.59, HBA 8, HBD 0, PSA 51.56, QED 0.59
Compound (SMILES): CC(C)CNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: HGRVUAVSKLBNIF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 313.18, ALogP 4.03, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: YGUDSVCUQHKETI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.41, ALogP 2.94, HBA 3, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(C2CCCCC2)=N3)cc1
InChIKey: ZQBLWFXLAVMIDB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 474.41, ALogP 4.37, HBA 5, HBD 2, PSA 79.25, QED 0.64
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: KRTVYKWFEMJFPO-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  7393.15 nM (pChEMBL 5.13100004196167)
Descriptors: MW 439.88, ALogP 2.96, HBA 6, HBD 2, PSA 127.64, QED 0.5
Compound (SMILES): COCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIKey: AKQYQYIOZYXWCT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.45, ALogP 3.05, HBA 7, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): CCOC(=O)NC(Nc1nc2ccccc2s1)(C(=O)OCC)C(F)(F)F
InChIKey: BQUIXVDHQALXQA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.37, ALogP 3.28, HBA 7, HBD 2, PSA 89.55, QED 0.58
Compound (SMILES): COc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)c1
InChIKey: UHBLKYYIRALZHO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.34, ALogP 2.92, HBA 9, HBD 3, PSA 141.37, QED 0.43
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3nc(-c4ccccn4)cs3)nn12
InChIKey: JHCFYDPBUYIETB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.37, ALogP 2.2, HBA 8, HBD 1, PSA 97.96, QED 0.62
Compound (SMILES): COc1ccc(COc2ccsc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HURUJIPEGVVHKP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.31, ALogP 5.89, HBA 4, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: WTDUYDWTJAAWJO-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 349.18, ALogP 3.72, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): COc1cc(C(=O)OCC(=O)NCc2ccco2)cc(OC)c1OC
InChIKey: VLJRBVOASYXOAA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.34, ALogP 1.78, HBA 7, HBD 1, PSA 96.23, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)CCl)on1
InChIKey: XXWIBXGRFWHVCP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 174.59, ALogP 1.16, HBA 3, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1
InChIKey: JMDLZLSJUDTNQU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 378.8, ALogP 2.2, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): CC(C)C1C(C#N)=C(N)Oc2[nH]nc(-c3cccs3)c21
InChIKey: GJFGRZFOMWBYNH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.36, ALogP 2.96, HBA 5, HBD 2, PSA 87.72, QED 0.89
Compound (SMILES): COc1cc2nc(NCCCN3CCN(C)CC3)n3nc(-c4ccccc4)nc3c2cc1OC
InChIKey: YWIIUUPOHMNMPC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.57, ALogP 3.01, HBA 9, HBD 1, PSA 80.05, QED 0.4
Compound (SMILES): O=C(C1CC1)N(Cc1ccco1)c1nc(-c2ccccc2)cs1
InChIKey: MBVNWAQSEUKDLU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.4, ALogP 4.35, HBA 4, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIKey: RRKOCVFNZHNPKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 361.45, ALogP 1.95, HBA 5, HBD 2, PSA 97.95, QED 0.69
Compound (SMILES): CCC(CO)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: WFGJPSRVWGNXNX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 317.78, ALogP 2.65, HBA 6, HBD 2, PSA 75.86, QED 0.76
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3F)CC2)C(=O)N1c1ccc2c(c1)OCCO2
InChIKey: AAPJWKBUPUSNRI-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 411.43, ALogP 2.05, HBA 6, HBD 0, PSA 62.32, QED 0.72
Compound (SMILES): CN1CCN(NS(=O)(=O)c2cccs2)CC1
InChIKey: UETMPJKFJIAYFF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.37, ALogP 0.19, HBA 5, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): COc1ccc(C(O)P(=O)(OC(C)C)OC(C)C)cc1OC
InChIKey: JFUAQVYYTPUOBL-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.33, ALogP 3.74, HBA 6, HBD 1, PSA 74.22, QED 0.73
Compound (SMILES): Cc1ccc2sc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)nc2c1
InChIKey: SCTQYUMOFGQOGK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.51, ALogP 4.9, HBA 5, HBD 1, PSA 79.37, QED 0.45
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(CNCc2ccccn2)o1.Cl
InChIKey: UWPDYPCDUNXXOU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.8, ALogP 4.59, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1ccccn1
InChIKey: DIWGMDFOFPWMEA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 506.58, ALogP 3.81, HBA 9, HBD 0, PSA 102.87, QED 0.37
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(F)c1F)c1cnccn1
InChIKey: SHYSKKCFOIQYQU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.25, ALogP 1.97, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: LWKMRSNOWSTJTD-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 481.57, ALogP 4.25, HBA 5, HBD 0, PSA 70.58, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)n(-c2ccccn2)n1
InChIKey: DPZSSMOOVOJYHR-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 439.54, ALogP 3.31, HBA 6, HBD 1, PSA 97.19, QED 0.66