lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)Nc1ccccc1Cl
InChIKey: SHOKQOMTRKMMAE-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 385.9, ALogP 4.21, HBA 2, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): O=C(NCCCN1CCCC1)Nc1cccc2ccccc12
InChIKey: MHJAJFKAOWXGFR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.4, ALogP 3.45, HBA 2, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)C1=C(N2CCOCC2)/C(=C/c2cccnc2)CC1
InChIKey: VRXWYORODYQQFI-OBGWFSINSA-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 361.44, ALogP 3.48, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CC(C)NC(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIKey: MCMASXMTPSVBQB-YVLHZVERSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.37, ALogP 5.13, HBA 4, HBD 1, PSA 61.77, QED 0.62
Compound (SMILES): O=C1C(=Cc2cccn2-c2ccc(O)cc2)C(=O)c2ccccc21
InChIKey: OUOUCHDQRGGLDH-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 315.33, ALogP 3.65, HBA 4, HBD 1, PSA 59.3, QED 0.58
Compound (SMILES): Cc1ccc(N(CN2CCCC2=O)C(=O)c2ccc(C)c(C)c2)cc1
InChIKey: WZFZOLDTYOZHGE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.44, ALogP 3.84, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccccc1)C(F)(F)F
InChIKey: KBCBMCSUXPZHID-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 415.8, ALogP 4.11, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CCCCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: CNFUQQBIOPGDRH-SANMLTNESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 527.69, ALogP 4.2, HBA 5, HBD 1, PSA 96.02, QED 0.49
Compound (SMILES): C=CCc1ccc(OCCCNCc2ccccc2)c(OC)c1.O=C(O)C(=O)O
InChIKey: PJZOQRZUZSWAGP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.42, ALogP 3.98, HBA 3, HBD 1, PSA 30.49, QED 0.53
Compound (SMILES): O=C(CSc1nccc(O)n1)c1cc2ccccc2o1
InChIKey: HQTQJVIKRBXQAZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 286.31, ALogP 2.9, HBA 6, HBD 1, PSA 76.22, QED 0.45
Compound (SMILES): O=C(CCC(=O)N1CCC2(CC1)OCCO2)Nc1nnc(C(F)(F)F)s1
InChIKey: ZKMJKQPJQLWQHC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.38, ALogP 1.64, HBA 7, HBD 1, PSA 93.65, QED 0.83
Compound (SMILES): CNC(=O)c1cc(C)c(-c2ccccc2)s1
InChIKey: MKDZZSRGUFKBSV-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 231.32, ALogP 3.08, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIKey: ACBYBPHAAZITMX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.3, ALogP 0.44, HBA 7, HBD 1, PSA 103.04, QED 0.82
Compound (SMILES): Cc1ccc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)cc1C
InChIKey: DBVLHPLRTSLVEE-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.45, ALogP 3.14, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): CC(C)(C)n1cc(C(=O)c2ccc3ccccc3c2O)cn1
InChIKey: QEOYVFLPZKNJGR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.35, ALogP 3.73, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1
InChIKey: OFYQQMDBKACYET-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 495.56, ALogP 3.06, HBA 11, HBD 2, PSA 165.28, QED 0.19
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C
InChIKey: UJHYXVITAFNEOY-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 337.42, ALogP 3.41, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1
InChIKey: XVWNCGLMSFBYDU-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 388.41, ALogP 2.33, HBA 8, HBD 2, PSA 119.49, QED 0.56
Compound (SMILES): Cc1csc2ncc(C(=O)N3CCCc4ccccc43)c(=O)n12
InChIKey: PJDWVLUTWZFGGT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.39, ALogP 2.66, HBA 5, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCCO3)c(C)n1C
InChIKey: DOOHVLBOHCTQNT-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 358.39, ALogP 2.84, HBA 6, HBD 1, PSA 78.79, QED 0.85
Compound (SMILES): O=C(NNC1CC(=O)N(c2ccc(F)cc2)C1=O)c1cccnc1
InChIKey: VMQQAMFXFZPEDK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.3, ALogP 0.79, HBA 5, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): O=C1NCCN(Cc2ccoc2)C1CC(=O)N(Cc1ccccc1)CC1CCC1
InChIKey: MYSKFNVIECILFL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 2.8, HBA 4, HBD 1, PSA 65.79, QED 0.75
Compound (SMILES): COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)c1
InChIKey: RJAZDYVCKDXATO-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 368.39, ALogP 2.58, HBA 6, HBD 1, PSA 88.96, QED 0.84
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/C)NCCCN(CC)CC)C1=O
InChIKey: GAPRWAMBVOZZJR-BUHFOSPRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.45, ALogP 1.46, HBA 5, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC)cc3)cc2)s1
InChIKey: GDKIKTIMMCUZCQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 477.59, ALogP 3.04, HBA 8, HBD 3, PSA 122.31, QED 0.44
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(F)cc1
InChIKey: FOVPKRIHDUYAPP-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 341.77, ALogP 5.52, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COCCOc1cc(-n2cccc2)c(Cl)cc1Cl
InChIKey: FVRJOWKZPUREJO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.16, ALogP 3.81, HBA 3, HBD 0, PSA 23.39, QED 0.78
Compound (SMILES): CCN(CC)CCCN/C(C)=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: GXXZAEDMHKRVMI-JQIJEIRASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.49, ALogP 1.99, HBA 5, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccn3)CC2)c1C
InChIKey: NIDNFNCFSHAKIW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.55, ALogP 3.77, HBA 6, HBD 0, PSA 67.67, QED 0.52
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIKey: VQUPFRLPROHLKG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.45, ALogP 5.01, HBA 6, HBD 0, PSA 82.29, QED 0.31
Compound (SMILES): O=C(COC(=O)CSCC(=O)N1CCCCC1)Nc1ccc(Cl)cc1
InChIKey: FTUXZKJWMXIRTQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.89, ALogP 2.57, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): COc1ccc(-c2noc(COc3ccc(C)c(C)c3)n2)cc1OC
InChIKey: QSZYKFOCCPSXGY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.38, ALogP 3.95, HBA 6, HBD 0, PSA 66.61, QED 0.68
Compound (SMILES): CCOc1ccc(Nc2oc(Cc3ccccc3)nc2C#N)cc1
InChIKey: LQSCNVPVZMRMOS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.36, ALogP 4.28, HBA 5, HBD 1, PSA 71.08, QED 0.73
Compound (SMILES): Cc1sc2nc3n(c(=O)c2c1C)Cc1ccccc1-3
InChIKey: LJMSKGBTIJHIKD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.34, ALogP 3.1, HBA 4, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): ClC1(Cl)CC1CSc1nnc(-c2ccncc2)o1
InChIKey: JOJBOSNOBUFLIB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.19, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.64
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(F)c1
InChIKey: BECJTXOTNOJWAE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.45, ALogP 2.78, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)NC3CCCc4ccccc43)s2)c1C
InChIKey: KCWBDMXBKVGRPF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.6, ALogP 5.18, HBA 6, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): CN1C(=O)/C(=C2\SC(N3CCCCCC3)=NC2=O)c2ccccc21
InChIKey: OQJQRFJNKYEYDB-PFONDFGASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.44, ALogP 2.88, HBA 4, HBD 0, PSA 52.98, QED 0.68
Compound (SMILES): O=C(CSc1nnnn1-c1cccc(Cl)c1)Nc1ccc2c(c1)CCC2
InChIKey: OPHMBQKEJZVBBK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.88, ALogP 3.54, HBA 6, HBD 1, PSA 72.7, QED 0.68
Compound (SMILES): O=C(NC1CCCC1)C(=O)c1c[nH]c2ccccc12
InChIKey: TWMVZOXYFHJJNW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 256.3, ALogP 2.41, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)N4CCCCCC4)nn23)cc1OC
InChIKey: DPNDYXYYZNIEKJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.53, ALogP 3.3, HBA 8, HBD 0, PSA 81.85, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCc3c[nH]c4ccccc34)c3ccco3)CC2)cc1
InChIKey: FYZWYPVDBTWATI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 515.61, ALogP 3.11, HBA 6, HBD 3, PSA 102.84, QED 0.3
Compound (SMILES): CCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1
InChIKey: MPRNNBNMAPWFTP-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 15624 nM (pChEMBL 4.809999942779541)
Descriptors: MW 335.43, ALogP 3.09, HBA 4, HBD 1, PSA 76.38, QED 0.79
Compound (SMILES): Cc1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1C
InChIKey: IXWISCHKOUJGBA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.48, ALogP 3.81, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)C(c2ccccc2)C2CCCC2)cc1
InChIKey: HZYSFSHMLOFYAD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 = 2426 nM (pChEMBL 5.619999885559082)
Descriptors: MW 293.41, ALogP 4.91, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN(c2ccccc2F)CC1
InChIKey: WBKDFRVSXJZRHX-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 457.5, ALogP 3.73, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): COC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccco1
InChIKey: GATXBLMQBXOTFR-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 406.85, ALogP 3.93, HBA 7, HBD 1, PSA 94.57, QED 0.47
Compound (SMILES): O=C(Cc1cccs1)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: YGYNYYFRFIDTLV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 364.22, ALogP 4.55, HBA 4, HBD 2, PSA 77.81, QED 0.67
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: AJLFQFYMLRXVHV-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Fluorescence Polarization Assays: In another embodiment, Fluorescence Polarization ("FP") based assays may be used to detect and monitor ligand binding. Fluorescence polarization is a versatile laboratory technique for measuring equilibrium binding, nucleic acid hybridization, and enzymatic activity. Fluorescence polarization assays are homogeneous in that they do not require a separation step such as centrifugation, filtration, chromatography, precipitation, or electrophoresis. These assays are done in real time, directly in solution and do not require an immobilized phase. Polarization values can be measured repeatedly and after the addition of reagents since measuring the polarization is rapid and does not destroy the sample. Generally, this technique can be used to measure polarization values of fluorophores from low picomolar to micromolar levels.
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.42, ALogP 0.81, HBA 8, HBD 1, PSA 108.63, QED 0.65
Compound (SMILES): Oc1ccc(-c2nnc(S)n2-c2ccc3c(c2)OCCO3)c(O)c1
InChIKey: FQOSLXVLYVFXEN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.36, ALogP 2.41, HBA 8, HBD 3, PSA 89.63, QED 0.62
Compound (SMILES): COCCn1c(-c2ccccc2)nc2oc3ccccc3c(=O)c2c1=O
InChIKey: LIHRWPRKDSGLTB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.36, ALogP 2.82, HBA 6, HBD 0, PSA 74.33, QED 0.53
Compound (SMILES): O=[As](O)(c1cccc(O)c1)c1cccc(O)c1
InChIKey: PEFLKZPCHKVMLP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.14
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)c3ccccc3OC)nc2c1
InChIKey: ZGRNSWZOQZJYQA-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 433.56, ALogP 3.62, HBA 6, HBD 2, PSA 101.15, QED 0.29
Compound (SMILES): CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.Cl
InChIKey: YIBUOSUKIYXBDE-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 578.76, ALogP 5.04, HBA 7, HBD 0, PSA 83.05, QED 0.26
Compound (SMILES): COc1ccc(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c1
InChIKey: FGLZLWMUWPJZDW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 351.38, ALogP 2.27, HBA 5, HBD 2, PSA 101.93, QED 0.79
Compound (SMILES): Clc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)c(Cl)c1
InChIKey: NHYBLPMHCSFKOM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 348.22, ALogP 4.22, HBA 6, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: HXLPMYLLCVSUNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.47, ALogP 3.93, HBA 6, HBD 2, PSA 98.97, QED 0.44
Compound (SMILES): CCCC(=O)Nc1nnc(CCN2CCCCC2)s1
InChIKey: OCBAGTFNZLRSLV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.41, ALogP 2.31, HBA 5, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): O=C(NNc1ncnc2c1cnn2-c1ccc(F)cc1)c1ccco1
InChIKey: KKRVJCLYDBQEGL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.3, ALogP 2.3, HBA 7, HBD 2, PSA 97.87, QED 0.55
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2
InChIKey: YKYYXRHHCSFBGY-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 466.56, ALogP 4.95, HBA 6, HBD 1, PSA 81.01, QED 0.56
Compound (SMILES): O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: RGBVPVLKRDBJPQ-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 518.55, ALogP 2.01, HBA 9, HBD 1, PSA 148.39, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccccc3)C(C)C)CC2)cc1
InChIKey: UTIBYNUQEKAUDI-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 444.6, ALogP 3.46, HBA 4, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)c1-n1cnnn1
InChIKey: ISGLFPCGUUVTSL-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 386.48, ALogP 2.45, HBA 7, HBD 1, PSA 93.01, QED 0.72
Compound (SMILES): Cc1cccc(-n2ncc3c(Nc4c(C)n(C)n(-c5ccccc5)c4=O)ncnc32)c1
InChIKey: YIOJZCUIZCHWNC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.47, ALogP 3.67, HBA 8, HBD 1, PSA 82.56, QED 0.49
Compound (SMILES): CCN1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: LMGYAEVUHCINSQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.49, ALogP 1.92, HBA 6, HBD 0, PSA 59.71, QED 0.66
Compound (SMILES): Cc1ccnc(NC(=O)c2cnc(Cl)c(Cl)c2)c1
InChIKey: BJESMWRIZREHHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.13, ALogP 3.34, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): COc1ccccc1NCc1ccc([N+](=O)[O-])s1
InChIKey: NOUMACRHVJYYLO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.31, ALogP 3.28, HBA 5, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): COc1cccc(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c1
InChIKey: CAANBKGTPDOTMS-SFHVURJKSA-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 369.49, ALogP 3.72, HBA 4, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: IQAPAXYJGPZPMU-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 247.3, ALogP 3.76, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): COCC1CCCCN1C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIKey: JXXAXBSNOJUDFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.5, ALogP 4.64, HBA 4, HBD 0, PSA 55.57, QED 0.59
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)cc1
InChIKey: FWLPFKHMTBITFH-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.44, ALogP 3.74, HBA 5, HBD 2, PSA 93.12, QED 0.7
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cccs1
InChIKey: NGIPFNFQFBJHSJ-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 275.33, ALogP 3.18, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2noc3c2CCCC3)n1
InChIKey: SJSBEYGGWNRHKP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 412.49, ALogP 4.53, HBA 4, HBD 1, PSA 75.02, QED 0.53
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)C1
InChIKey: NJZXDVHCPLGECK-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 358.39, ALogP 2.21, HBA 4, HBD 2, PSA 99.7, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3ccc4c(c3)nc(S)n3c5ccccc5nc43)CC2)cc1
InChIKey: QAYSPUVJEQXMDJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 512.64, ALogP 3.89, HBA 8, HBD 2, PSA 75, QED 0.27
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: POQULZRVGDOGCW-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 454.5, ALogP 3.54, HBA 6, HBD 1, PSA 94.17, QED 0.61
Compound (SMILES): COc1ccccc1OCCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1OC
InChIKey: QPEFLXIIGMEIOY-UYRXBGFRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.47, ALogP 3.88, HBA 7, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1sc(N2CCCCCC2)nc1-c1ccccc1
InChIKey: NJGRPRMHPAPTDI-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 362.5, ALogP 5.42, HBA 4, HBD 0, PSA 33.2, QED 0.58
Compound (SMILES): CCOc1ccc(C2CC(c3ccc(Br)cc3)Nc3nc(N)nn32)cc1
InChIKey: TUXZCRRYNYVFRW-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 414.31, ALogP 4.17, HBA 6, HBD 2, PSA 77.99, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: BJJJIDVJWGQWGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.83, ALogP 5.01, HBA 4, HBD 1, PSA 78.72, QED 0.53
Compound (SMILES): COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: BEKYMFMGNICIGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 503.42, ALogP 4.41, HBA 5, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC1CCN(CCN=C(S)Nc2ccc(Cl)cc2)CC1
InChIKey: MSZIOWZSPLVWFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.88, ALogP 3.77, HBA 2, HBD 2, PSA 27.63, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)c1
InChIKey: NFRBPADEODNVIX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.44, ALogP 1.99, HBA 7, HBD 1, PSA 91.56, QED 0.67
Compound (SMILES): CN(C)/C=C1\C(=O)c2ccc(N(C)C)nc2CC1c1ccccc1
InChIKey: BLKAUAHFVXKTDW-LGMDPLHJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.42, ALogP 3.12, HBA 4, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: MTNYYWMUPHSSNM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.53, ALogP 3.52, HBA 7, HBD 1, PSA 78.49, QED 0.6
Compound (SMILES): CCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIKey: NUMOXOUBJYMDJB-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 372.43, ALogP 1.09, HBA 8, HBD 0, PSA 80.28, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3nc2O)c2ccccc2)cc1
InChIKey: KFCQGKCBTYHDFP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.52, ALogP 4.95, HBA 4, HBD 1, PSA 70.5, QED 0.5
Compound (SMILES): C=CCn1c(S)nnc1-c1csc(-c2ccccc2)n1
InChIKey: IWWYJKYXTZZSRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.41, ALogP 3.54, HBA 6, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)N1CCN(c2ccccc2)CC1
InChIKey: CEZCPLMNTROMCR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.47, ALogP 1.52, HBA 8, HBD 0, PSA 89.15, QED 0.46
Compound (SMILES): Clc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1
InChIKey: LQXSJNUBQDWKIV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.86, ALogP 5.13, HBA 5, HBD 1, PSA 55.36, QED 0.53