lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3ncn(CCc4c[nH]cn4)c(O)c-3nc2c1
InChIKey: SYIAHDUFFJAXJY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.33, ALogP 2.22, HBA 6, HBD 2, PSA 88.85, QED 0.6
Compound (SMILES): CCOc1ccc2nc(SC3CC(=O)N(c4cccc(OC)c4)C3=O)sc2c1
InChIKey: QSBJYJURKGLNIP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.51, ALogP 4.13, HBA 7, HBD 0, PSA 68.73, QED 0.57
Compound (SMILES): Cc1cccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c1
InChIKey: MLLVHVJMZPTGNK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.33, ALogP 3.53, HBA 3, HBD 1, PSA 63.4, QED 0.55
Compound (SMILES): N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1
InChIKey: BPVPAOLSJAXSPV-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 508.51, ALogP 3.5, HBA 8, HBD 1, PSA 159.71, QED 0.25
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: PBMSWVPMRUJMPE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.44, ALogP 2.89, HBA 6, HBD 3, PSA 125.46, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCc3ccccc32)cc1
InChIKey: CCEPGXGFOAHCLJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.35, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cc1cccc(/C=C2\CS/C(=C\c3cccc(C)c3)C2=O)c1
InChIKey: FTTVEJUDKAEMHH-MZTKBTAGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.43, ALogP 5.04, HBA 2, HBD 0, PSA 17.07, QED 0.72
Compound (SMILES): CC1CN(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)CC(C)O1
InChIKey: DVPLSWFRTJFLPY-HWKANZROSA-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 296.35, ALogP 2.31, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): O=C(c1ccco1)N1C(=O)c2cccc3cccc1c23
InChIKey: ZRZBTHCAIRVGTE-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 263.25, ALogP 3.23, HBA 3, HBD 0, PSA 50.52, QED 0.63
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)N2CCCCC2)c1C
InChIKey: QXXMHQROBRKAFA-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 406.53, ALogP 3.71, HBA 6, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: RYRDJAICZGRMCF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.46, ALogP 1.72, HBA 4, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): CCOC(=O)c1c(N/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)sc2c1CCCC2
InChIKey: TYSIHVAGESVBKJ-VBKFSLOCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.52, ALogP 3.69, HBA 7, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): O=C(NC1CCCCCC1)c1cccs1
InChIKey: IBKIQVVJWVPWSB-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.34, ALogP 3.2, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2cnc(O)c(O)c2)cc1
InChIKey: YAEIFDMGOZPQFZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.29, ALogP 1.56, HBA 7, HBD 3, PSA 138.23, QED 0.74
Compound (SMILES): Nc1nc(CN2CCN(c3cccc(Cl)c3)CC2)nc(N2CCCc3ccccc32)n1
InChIKey: BYJRSJDCTISVJV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.96, ALogP 3.51, HBA 7, HBD 1, PSA 74.41, QED 0.67
Compound (SMILES): COc1cc(OC)cc(C(=O)N(Cc2cc3cc(C)ccc3nc2O)C(C)C)c1
InChIKey: QJAQKHGGKNHOGD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 4.32, HBA 5, HBD 1, PSA 71.89, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(O)c(N=NC(=O)CCc3ccccc3)c2c1Br
InChIKey: KERBZOJBZLCDMR-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 386.25, ALogP 5.19, HBA 3, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CC(C)CC(C)C2)o1
InChIKey: QXBTWHIKAPGJQH-VOTSOKGWSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 247.34, ALogP 3.11, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)CC)cc1
InChIKey: MVGROEOMVASFLP-UHFFFAOYSA-N
Target: Citrate synthase, peroxisomal (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08679
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically CIT2 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488818, AID488825]
Measurement: EC50 = 3101 nM (pChEMBL 5.510000228881836)
Descriptors: MW 309.39, ALogP 1.52, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CC(C)CC(C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O
InChIKey: XLLJHKYGJXLJTH-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 464.31, ALogP 3.58, HBA 6, HBD 1, PSA 105.67, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)c1
InChIKey: YBINWXOACHMIAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.53, ALogP 4.88, HBA 5, HBD 1, PSA 88.85, QED 0.43
Compound (SMILES): COc1ccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCC3)c(O)nc2c1
InChIKey: GBEGRHZKIOTUJG-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 481.6, ALogP 2.78, HBA 10, HBD 1, PSA 101.66, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(C(c2cc3ccc(C)cc3nc2O)c2nnnn2C2CCCC2)CC1
InChIKey: AMMRMSUGAMFLLR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.62, ALogP 4.27, HBA 9, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCc3ccccc3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1
InChIKey: OHJCBRYTQANPDY-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 496.62, ALogP 5.32, HBA 8, HBD 1, PSA 93.1, QED 0.28
Compound (SMILES): CCC(C(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1)c1ccccc1
InChIKey: NDKGJDGBLNNUJH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.44, ALogP 3.72, HBA 5, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): CC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1.Cl
InChIKey: PKZVSMQHWDRYMQ-YDALLXLXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.38, ALogP 2.23, HBA 6, HBD 1, PSA 99.08, QED 0.87
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(N)cc2)cc1
InChIKey: MABUXSYOWQWPPM-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 343.43, ALogP 4.63, HBA 4, HBD 1, PSA 50.85, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIKey: NNKREQOEPILALQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.34, ALogP 3.59, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1ccc(Cc2cnc(N3C(=N)SC(c4ccccc4)C3=O)s2)cc1
InChIKey: KBJMZLCYLXHEOK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.51, ALogP 4.8, HBA 5, HBD 1, PSA 57.05, QED 0.71
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3C2=O)cc1
InChIKey: KKVJEPPHGWHDKW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 445.48, ALogP 3.05, HBA 5, HBD 0, PSA 83.3, QED 0.62
Compound (SMILES): CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)C1c1ccco1
InChIKey: JNALMXXADPLPTM-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 446.93, ALogP 4.25, HBA 6, HBD 1, PSA 83.22, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C
InChIKey: LTUGYAOMCKNTGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF2 (551-673 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.48, ALogP 3.13, HBA 6, HBD 1, PSA 68.5, QED 0.74
Compound (SMILES): Cc1ccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2c1C
InChIKey: PWXOYEXDANQRIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.41, ALogP 3.05, HBA 4, HBD 2, PSA 77.81, QED 0.83
Compound (SMILES): COc1cc(CNC(C)c2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1.Cl
InChIKey: DPCFSVRKFDEPDN-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 424.93, ALogP 5.22, HBA 4, HBD 2, PSA 59.59, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(Cl)cc2Cl)cc1
InChIKey: MSYQTUROBYMOKW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.39, ALogP 6.37, HBA 5, HBD 1, PSA 75.29, QED 0.32
Compound (SMILES): COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)no2)cc(OC)c1OC
InChIKey: PYPPZIWEEZEBBL-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 475.46, ALogP 4.41, HBA 9, HBD 1, PSA 114.17, QED 0.42
Compound (SMILES): CC1C2(C)OC(=N)C(C#N)(C(C)O2)C1(C#N)C#N
InChIKey: JVTPPBDUXQMTCU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.25, ALogP 1.31, HBA 6, HBD 1, PSA 113.68, QED 0.69
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2C)c(=O)c2c(N)scc12
InChIKey: SXGQRQVITZAZLR-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  17300 nM (pChEMBL 4.76200008392334)
Descriptors: MW 329.38, ALogP 2.51, HBA 7, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): N#Cc1c2nc3ccccc3nc2n2cc(NC(=O)c3ccc(F)cc3)ccc12
InChIKey: SGKCULACOSUZRC-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 381.37, ALogP 4.3, HBA 5, HBD 1, PSA 83.08, QED 0.49
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1
InChIKey: KOQGCDAZCORTDZ-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 413.5, ALogP 3.46, HBA 7, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12
InChIKey: ALTLOEBOPFEMNN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 63630 nM (pChEMBL 4.199999809265137)
Descriptors: MW 314.35, ALogP 2.54, HBA 6, HBD 1, PSA 93.9, QED 0.7
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)CC1
InChIKey: NOHUDVOAOMQOQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.48, ALogP 2.75, HBA 5, HBD 0, PSA 52.57, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(N(C)C)cc1
InChIKey: PRSDSEXRDGXJPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 3.27, HBA 8, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): COc1ccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1OC
InChIKey: YRLFBRWLDRNMKK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 449.49, ALogP 1.8, HBA 8, HBD 0, PSA 119.29, QED 0.34
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1ccco1
InChIKey: RVOZFJAPMHWAMU-GXDHUFHOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.3, ALogP 2.12, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: MNNAIWDEQUZTQS-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 377.44, ALogP 2.43, HBA 6, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1
InChIKey: MAXAHMDQWGZENU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.71, ALogP 4.68, HBA 3, HBD 0, PSA 26.53, QED 0.68
Compound (SMILES): O=C(Sc1nnnn1C1CCCCC1)c1cccs1
InChIKey: MPDYZFSKFNGPRG-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 294.41, ALogP 3.17, HBA 7, HBD 0, PSA 60.67, QED 0.81
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(N2CCOCC2)o1
InChIKey: ROHUYWVKNOEEAL-VQHVLOKHSA-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.37, ALogP 1.6, HBA 6, HBD 1, PSA 54.71, QED 0.66
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: IGROVXMBXJUHQL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.56, ALogP 3.16, HBA 6, HBD 1, PSA 101.37, QED 0.64
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)c1
InChIKey: LEDHQUJDAQVDJK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.49, ALogP 4.66, HBA 4, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)no2)cc1
InChIKey: DTBZUMKAINUIIW-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 235.29, ALogP 4.32, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): Cc1cc(C)c2c3c(sc2n1)C(c1cccc(F)c1)C(C#N)=C(N)O3
InChIKey: SBVLIMBECZSYJK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.41, ALogP 4.27, HBA 5, HBD 1, PSA 71.93, QED 0.71
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(O)cc1
InChIKey: BUVZTAQNHKMTQF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.16, ALogP 3.42, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.c1cnc2c(c1)ccc1cccnc12
InChIKey: TUHNJTOLXCFPHY-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 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COc1cccc(Nc2ncnc3ccccc23)c1.Cl
InChIKey: JKXWTCGOHAXNQI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.29, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1
InChIKey: RQYKYUKALTUHLV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.53, ALogP 4.44, HBA 6, HBD 2, PSA 96.68, QED 0.61
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: ZHNYUYOPWLJLBZ-SXGWCWSVSA-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 443.44, ALogP 3.29, HBA 8, HBD 2, PSA 139.08, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)sc(Sc2ccc(Cl)cc2[N+](=O)[O-])c1OC
InChIKey: IESCCWOVPKJHAO-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 387.87, ALogP 4.95, HBA 7, HBD 0, PSA 78.67, QED 0.4
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: RNKYYMRONVXRAY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 4846 nM (pChEMBL 5.320000171661377)
Descriptors: MW 532.71, ALogP 4.99, HBA 6, HBD 0, PSA 73.82, QED 0.39
Compound (SMILES): Cc1cccc2c1N(CCCOc1ccc(C(C)(C)C)cc1)C(=O)C2=O
InChIKey: PESHQZFOQZCWKC-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 351.45, ALogP 4.29, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: GSDOHASHNZPVDR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.92, ALogP 4.96, HBA 4, HBD 1, PSA 53.82, QED 0.81
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cc(Br)ccc3[nH]2)cc1)NCCc1cccs1
InChIKey: WLJPDAIWMWYGQH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.38, ALogP 5.03, HBA 4, HBD 3, PSA 69.81, QED 0.37
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: CBHQXJUWJBOIKK-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.44, ALogP 4.46, HBA 4, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): Nc1ccc2ccc3cccc[n+]3c2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RIQVDGHIUAGSRR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.25, ALogP 2.16, HBA 1, HBD 1, PSA 30.12, QED 0.33
Compound (SMILES): Cc1ccc(SCCN=C(S)Nc2ccc(C)c(C)c2)cc1
InChIKey: VVCXXPKFDFOKPB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.52, ALogP 5.1, HBA 2, HBD 2, PSA 24.39, QED 0.26
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: ZIYUHDYGISEFSR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.3, ALogP 3.9, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): CCN(CC)C(=O)CC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: PPQIBLVYRYCCSM-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of ELAV1 (unknown origin)-ARE sequence of Mushashi1 transcript complex formation after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 515.61, ALogP 5.88, HBA 6, HBD 0, PSA 78.21, QED 0.25
Compound (SMILES): CCCCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: VGUQRMAVQQWYIG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.99, ALogP 2.9, HBA 7, HBD 1, PSA 79.16, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)NNc1c2ccccc2nc2ccccc12
InChIKey: LJVNVNPZKNOHEB-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 = 2434 nM (pChEMBL 5.610000133514404)
Descriptors: MW 327.39, ALogP 4.07, HBA 3, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2ccccc2N2CCOCC2)c(C)c1
InChIKey: PCCJTUMZBUQUBU-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 354.45, ALogP 3.47, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): CC1=CC(C)(C)Nc2cc(C)c(C)cc21
InChIKey: RBJGTNCZCXCGPZ-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 201.31, ALogP 3.91, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)Oc1ccccc1
InChIKey: CRPWYDODWVNEQQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.25, ALogP 3.03, HBA 4, HBD 1, PSA 56.79, QED 0.9
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: LFCIGTCYRRODCT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.78, ALogP 4.64, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: KPPHBMOZKRLTCW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3631 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.29, ALogP 3.64, HBA 7, HBD 1, PSA 124.3, QED 0.44
Compound (SMILES): CCCCCC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AUPFBQJSKRQYEK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.39, ALogP 1.81, HBA 5, HBD 3, PSA 113.37, QED 0.32
Compound (SMILES): O=C(NCC1COc2ccccc2O1)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2
InChIKey: KFLFJDFLCLHVQZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.51, ALogP 1.99, HBA 6, HBD 1, PSA 77.1, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1CCO
InChIKey: YLCDTSCPMFSMLN-MDZDMXLPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.38, ALogP 3.04, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): CCN1C(=O)c2cccc3c(NC(=O)c4ccc5c(c4)OCCO5)ccc1c23
InChIKey: WYXKGMOPLPOZHB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.4, ALogP 3.84, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): COc1cc(CNc2ccc3c(c2)CCC3)cc(OC)c1O
InChIKey: DISFOFHRXVIELB-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 299.37, ALogP 3.51, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: IDQSLXPWVRGAEJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 1.32, HBA 5, HBD 1, PSA 59.27, QED 0.79
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(CC4CCCO4)c3nc12
InChIKey: KYYGJWAPIMQTMV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP 1.37, HBA 7, HBD 0, PSA 89.39, QED 0.66
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cc2sccc2n1C
InChIKey: WDQSECOYIBTLPP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.39, ALogP 3.67, HBA 5, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): CN(C)c1cc(O)c(C(S)=Nc2ccccc2)c(N(C)C)c1
InChIKey: JZHSTCFALYCRND-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.44, ALogP 3.53, HBA 4, HBD 2, PSA 39.07, QED 0.51
Compound (SMILES): CCCc1nc2oc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2
InChIKey: DPOKYUTWNYFUJT-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 332.4, ALogP 3.39, HBA 6, HBD 1, PSA 87.58, QED 0.86
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C2=O
InChIKey: PDCYSDOOWIRTJB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.48, ALogP 2.27, HBA 6, HBD 1, PSA 117.85, QED 0.59
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)n2c(n1)nc1ccccc12
InChIKey: HTCPBBRVQOJGGP-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 343.43, ALogP 3.52, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIKey: CWZFEBPRYUEDJI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 338.32, ALogP 4.12, HBA 5, HBD 1, PSA 94.61, QED 0.56