lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NCc2ccc3c(c2)CCN3C(=O)CC)c1
InChIKey: FCFDFCIEUDBYPV-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 395.46, ALogP 3.48, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nncs2)sc2c(O)cc(O)nc12
InChIKey: PQPVKPUSPFHSSH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.42, ALogP 2.16, HBA 10, HBD 3, PSA 132.02, QED 0.6
Compound (SMILES): CC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: VJHSCEQMEWVSEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.43, ALogP 3.57, HBA 5, HBD 1, PSA 71.89, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)NCCCNc1ccc([N+](=O)[O-])cc1
InChIKey: MLXVHZBQFIXPLA-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 279.34, ALogP 2.56, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(C(=O)OCC)CC1.Cl
InChIKey: UHWNSCQOHUQKTB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.44, ALogP 1.93, HBA 5, HBD 1, PSA 62.24, QED 0.73
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: XEHDUBMVXJTPNC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 363.44, ALogP 1.61, HBA 6, HBD 0, PSA 71.97, QED 0.8
Compound (SMILES): Cc1ccc(N=C(S)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1
InChIKey: CPBWOESEAOCFJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.49, ALogP 3.72, HBA 5, HBD 2, PSA 69.97, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CN3C(=O)CNC3=O)cc12
InChIKey: PKLCKBVWZGLDOP-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 465.51, ALogP 2.47, HBA 7, HBD 2, PSA 110.1, QED 0.37
Compound (SMILES): O=C(O)CCCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: HCLBVQQPGWDEHG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.41, ALogP 2.33, HBA 4, HBD 3, PSA 112.57, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(OC(F)F)cc1
InChIKey: KAXUFAZDDONXBH-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 303.27, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(CSCc1ccc([N+](=O)[O-])cc1)NN=C1CCCCCC1
InChIKey: JKKKSDYCZFVNPE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.43, ALogP 3.65, HBA 5, HBD 1, PSA 84.6, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: YKLCEPMWYNRLLN-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.5, ALogP 5.06, HBA 6, HBD 1, PSA 78.4, QED 0.39
Compound (SMILES): O=C1C=C(c2ccccc2)OC(=O)C1C(=O)c1ccccc1
InChIKey: PWKVTTYAAUTDHI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.29, ALogP 2.65, HBA 4, HBD 0, PSA 60.44, QED 0.5
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: SRRYGOWTWAOASC-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 410.52, ALogP 2.09, HBA 5, HBD 2, PSA 101.57, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(Nc3ccc(CCO)cc3)C2=O)cc1
InChIKey: BCPVIWZELOVZMH-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.42, ALogP 2.14, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(c2ccccc2)CC1
InChIKey: IRYYXUIUCAFEIC-CMDGGOBGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.34, ALogP 2.64, HBA 3, HBD 0, PSA 36.69, QED 0.81
Compound (SMILES): N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCCC1
InChIKey: VQQCXPKDYNLZIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.75, ALogP 3.38, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): Cc1c(C(=O)OC(C)C)sc(NC(=O)C2CCCO2)c1C(=O)OC(C)C
InChIKey: FCKFPNIQRYGOOW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.47, ALogP 3.3, HBA 7, HBD 1, PSA 90.93, QED 0.76
Compound (SMILES): CCOc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2cccc(C)c2)ncc1Cl
InChIKey: WHIMNVXRVSWADG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.93, ALogP 4.06, HBA 6, HBD 1, PSA 98.25, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c(OC)c1
InChIKey: ZTIFCFMYXDGJMQ-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 442.5, ALogP 3.16, HBA 7, HBD 2, PSA 119.51, QED 0.58
Compound (SMILES): Cc1ccc(-c2noc(CNc3ccccc3)n2)cc1
InChIKey: QOWUYWTUAFEZNP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.32, ALogP 3.66, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIKey: IMZNMIUGRQGXNT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.54, ALogP 4.24, HBA 6, HBD 1, PSA 93.26, QED 0.39
Compound (SMILES): O=C1c2[nH]nc(-c3ccc(F)cc3)c2C(c2ccccc2F)N1c1ccccc1
InChIKey: XHDRZZCKUOOVHC-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 387.39, ALogP 5.1, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): N=C(NOC(=O)c1cc(Cl)ccc1Cl)c1cccnc1
InChIKey: YGMWIVDBVDYUQJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): N#CCCSc1ncnc2c1oc1ccccc12
InChIKey: QZAOIIJMHYXTCZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 255.3, ALogP 3.38, HBA 5, HBD 0, PSA 62.71, QED 0.41
Compound (SMILES): Cc1ccc(CC(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)cc1
InChIKey: BWBPECUOWNZSOD-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 442.52, ALogP 3.23, HBA 7, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): COc1ccc(CCCc2nnc(S)o2)c(C)c1
InChIKey: IOZOAWQAIGAGDY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.35, ALogP 2.85, HBA 5, HBD 1, PSA 48.15, QED 0.84
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)N2CCCc3ccccc32)n1Cc1ccco1
InChIKey: DPESJOLPNGRCIJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 4.56, HBA 7, HBD 0, PSA 77.3, QED 0.41
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(CC2CC2)c1=O
InChIKey: DELRBGXJVDQGGP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.47, ALogP 2.39, HBA 10, HBD 1, PSA 139.42, QED 0.32
Compound (SMILES): C(=C/c1ccccc1)\CSc1ccccn1
InChIKey: FJADTEIITQQHDN-RMKNXTFCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 227.33, ALogP 3.89, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2CC2CCCO2)N2CCN(C3CCCC3)CC2)c1.Cl
InChIKey: NISLQBKPYOAFBX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.59, ALogP 2.52, HBA 9, HBD 0, PSA 77.77, QED 0.6
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KLPQGUOKRRAJCQ-ARROIKNCSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 594.69, ALogP 4.53, HBA 6, HBD 0, PSA 84.74, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(-c3[nH]ncc3-c3ccccc3)c(O)c2)cc1
InChIKey: UOXITPNOGQRKSD-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9610 nM (pChEMBL 5.017000198364258)
Descriptors: MW 387.4, ALogP 4.94, HBA 5, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2o1
InChIKey: ZUFJYRMOVXEQIB-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 368.86, ALogP 3.76, HBA 4, HBD 0, PSA 36.69, QED 0.66
Compound (SMILES): COCCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C)n1
InChIKey: DBSIXBYBGAUTMU-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 344.37, ALogP 3, HBA 6, HBD 2, PSA 106.39, QED 0.43
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: DCOCNDWEMRLFRY-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.49, ALogP 2.09, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)cc1OC
InChIKey: ADPAWRJLLBMFFW-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.38, ALogP 1.9, HBA 6, HBD 5, PSA 129.15, QED 0.39
Compound (SMILES): CN(C)c1ccnc2sc(C(=O)c3ccccc3)c(N)c12
InChIKey: HRCCUOJXCGWDAT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.38, ALogP 3.18, HBA 5, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc3cc(NC(=O)COc4ccccc4F)ccc3o2)c1
InChIKey: ZVQLQCFFAPITOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.39, ALogP 4.96, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): CC1CCN(c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1
InChIKey: VDSUOWSPZRTSKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.79, ALogP 3.41, HBA 7, HBD 1, PSA 97.08, QED 0.67
Compound (SMILES): COC(=O)c1cc2c(N)c(C(=O)c3ccc(Cl)cc3)sc2nc1C(OC)OC
InChIKey: WKIGUIQUAPMLPK-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 420.87, ALogP 3.84, HBA 8, HBD 1, PSA 100.74, QED 0.37
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1
InChIKey: URMICQPIZHBGEI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.42, ALogP 3.48, HBA 7, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccco1
InChIKey: MOSOSUPDUHNNDQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.38, ALogP 2.66, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1
InChIKey: IEWDISXALSAZQR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.42, ALogP 3.25, HBA 6, HBD 1, PSA 91.81, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: CEOSAAZXFHTXSK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.31, ALogP 3.36, HBA 4, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): CCn1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: KXFYXFVWCIUKDR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.39, ALogP 3.55, HBA 4, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): O=C(CSC(=S)N1CCCC1)c1cc(Br)cc(Br)c1O
InChIKey: YHASDVHEIVBFTJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.19, ALogP 4.21, HBA 4, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)NCc3ccco3)nc21
InChIKey: PLBYPFPYXDTYAM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.59, ALogP 4, HBA 9, HBD 1, PSA 82.06, QED 0.26
Compound (SMILES): CCOC(=O)CNc1nc(C#N)nc(N2CCOCC2)n1
InChIKey: CBKQRZMNTMRXDP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 292.3, ALogP -0.45, HBA 9, HBD 1, PSA 113.26, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: AGDQZJPULREBJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.28, ALogP 3.31, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(C)c1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: KMWYDCVNXCAKNT-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 376.46, ALogP 3.24, HBA 7, HBD 0, PSA 57.62, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)s2)cc1
InChIKey: UCKPTQCHQBAJIB-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 342.45, ALogP 3.64, HBA 6, HBD 1, PSA 67.77, QED 0.72
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)o1
InChIKey: SQGWJPOFYLKGCR-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.36, ALogP 1.81, HBA 4, HBD 2, PSA 102.4, QED 0.88
Compound (SMILES): CNc1nc2c3ccccc3n(C(C)=O)c2s1
InChIKey: QVQCASZGYCRDCC-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.31, ALogP 2.95, HBA 5, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): COC(=O)CSc1nnc2c3c4c(sc3nc(-n3nc(C)cc3C)n12)COC(C)(C)C4
InChIKey: SIJCKKFBAXSRGD-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 458.57, ALogP 3.26, HBA 11, HBD 0, PSA 96.43, QED 0.34
Compound (SMILES): Cn1c(=O)cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21
InChIKey: QYKKKKDXEWONTP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.48, ALogP 2.21, HBA 6, HBD 0, PSA 75.76, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: JMRLNFAMJMGKAM-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 495, ALogP 5.57, HBA 4, HBD 1, PSA 79.62, QED 0.35
Compound (SMILES): O=C(OC1CCCCC1)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: PAEBNEQLSFRKPA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.44, ALogP 4.69, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): Cc1cc2ncn(C(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)c2cc1C
InChIKey: JCJVKOMWHQRYJV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.27, ALogP 5.61, HBA 5, HBD 0, PSA 60.92, QED 0.44
Compound (SMILES): Cc1nnc2sc(SCc3ccccc3Cl)nn2c1=O
InChIKey: IVDFQHLUQJYIJO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.82, ALogP 2.8, HBA 7, HBD 0, PSA 60.15, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: RIJJJSYFNVSOLS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.53, ALogP 4.3, HBA 5, HBD 1, PSA 79.37, QED 0.52
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3ccco3)C(S)=NCC3CCCO3)cc2c1
InChIKey: NGKSORYRQGHIND-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): Cc1ccc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc(=O)n2c1
InChIKey: VBPBUUPBUUIGCZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 451.62, ALogP 5.04, HBA 8, HBD 0, PSA 65.08, QED 0.38
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1
InChIKey: CSODQBPDJVOVMB-ZSOIEALJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.34, ALogP 3.68, HBA 5, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIKey: VJQDPMTZRLUYHC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 472.43, ALogP 3.15, HBA 5, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1
InChIKey: WPLDGUKQKSYDCD-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 427.51, ALogP 4.06, HBA 6, HBD 1, PSA 92.51, QED 0.52
Compound (SMILES): Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)c2c1
InChIKey: GIFWDRNCIBUXRZ-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 471, ALogP 5.53, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: JLIZTFPVKKSYSJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 467.62, ALogP 4.3, HBA 7, HBD 0, PSA 91.88, QED 0.48
Compound (SMILES): CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: DIMIQKPBENMXBU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.43, ALogP 4.63, HBA 4, HBD 2, PSA 59.59, QED 0.68
Compound (SMILES): c1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)nc1
InChIKey: RZHOYJOWHFGCJD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.36, ALogP 3.6, HBA 4, HBD 0, PSA 51.81, QED 0.84
Compound (SMILES): Nc1ccc(-c2nc3cc(N)ccc3n2CCO)cc1
InChIKey: DFMOWNVDYYEOBW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.32, ALogP 1.86, HBA 5, HBD 3, PSA 90.09, QED 0.63
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2oc1=O
InChIKey: FOEGEQQPOKZIAB-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 224.6, ALogP 2.14, HBA 3, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: AGLLQWWPDZESIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.39, ALogP 3.85, HBA 8, HBD 0, PSA 102.92, QED 0.45
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.O=C(O)C(=O)O
InChIKey: GDSJDLDACIBZOS-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.39, ALogP 3.67, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: BDHYQZLCEYRYHZ-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 373.95, ALogP 3.97, HBA 2, HBD 2, PSA 27.3, QED 0.78
Compound (SMILES): O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Br)c1cc(Cl)ccc1Cl
InChIKey: FZDDVZZXAZUWIZ-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 475.19, ALogP 4.98, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): Cc1ccccc1N1C(=O)CC(=O)NC1=O
InChIKey: PDTAPBCSMRZOLO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.21, ALogP 0.97, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCN1C(=O)CN(CCc2ccccc2)C(=O)C1c1ccc(OC)cc1
InChIKey: SPXGVJOEEKVQDZ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.49, ALogP 3.45, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(Br)c(OC(C)C(=O)OCC)cc12
InChIKey: FSZHIOMSPVQYSJ-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 399.24, ALogP 4.01, HBA 6, HBD 0, PSA 74.97, QED 0.68
Compound (SMILES): COc1ccc(C2(C(N)=O)CCCCC2)cc1OC
InChIKey: ZUYMXBMGAFZKDR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.34, ALogP 2.39, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc2c1ccc1ccccc12
InChIKey: QTUBLJQKQPSHAO-ZRDIBKRKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 298.34, ALogP 5.12, HBA 2, HBD 0, PSA 30.21, QED 0.48
Compound (SMILES): Cc1ccc(C2=C/C(=C(/CCC(=O)O)c3ccc(C)cc3)C(=O)N2)cc1
InChIKey: ABSIBCLQUQBAGW-VHEBQXMUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.41, ALogP 4.09, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): NC(=O)C1CCN(C2CC(=O)NC2=O)CC1
InChIKey: KWZGBALFRUJOBU-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 225.25, ALogP -1.4, HBA 4, HBD 2, PSA 92.5, QED 0.57
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: ZZNWVXVHULEUDE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.41, ALogP 4.76, HBA 4, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): COc1ccc(Oc2cc(C(F)(F)F)nc(N(C)C)n2)cc1
InChIKey: JYUQQNLQPMXQTG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.28, ALogP 3.36, HBA 5, HBD 0, PSA 47.48, QED 0.87
Compound (SMILES): Cn1c(=O)c(C(=O)NNC(=O)c2ccc(Br)cc2)c(O)c2ccccc21
InChIKey: LKBMKTKNORZLNT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.23, ALogP 2.08, HBA 5, HBD 3, PSA 100.43, QED 0.56
Compound (SMILES): Cc1ccc(CCNc2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])cc1
InChIKey: AUDXMIMLQFERMJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.36, ALogP 2.38, HBA 6, HBD 1, PSA 99.93, QED 0.32
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1
InChIKey: BBDHMEKHVATHQG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.55, ALogP 4.6, HBA 5, HBD 2, PSA 105.23, QED 0.44