lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: TWJLSCKAWHOBAV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.53, ALogP 2.82, HBA 6, HBD 1, PSA 105.4, QED 0.67
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2ccccc2C)c2ccccc12
InChIKey: JPMWFRLLJNNHDW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCCc4ccccc43)ccc12
InChIKey: TVJHGTZCIKTXRT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.44, ALogP 4.02, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): Cc1nc(-c2ccccc2)cc(N2CCCC2)n1
InChIKey: FEUOBXBJCRTTHB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.32, ALogP 3.05, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: JFSXUBFGSABCNZ-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 396.88, ALogP 4.41, HBA 4, HBD 2, PSA 76.02, QED 0.67
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(C(=O)c4cccc(F)c4)C3)n2)cc1
InChIKey: KECDBRHCPFRYFL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.41, ALogP 4.2, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): O=C1CN(C(=O)CN2CCCCC2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIKey: FHZJDXDBFOGDKB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.36, ALogP 3.81, HBA 3, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): COCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIKey: IYSHBVCKGXVCCO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.46, ALogP -0.17, HBA 8, HBD 1, PSA 119.31, QED 0.65
Compound (SMILES): CCOC(=O)C1C(=O)N(C(=O)c2cncc(Br)c2)CC1c1ccccc1
InChIKey: XGAWPSQQLXFFLT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.26, ALogP 2.79, HBA 5, HBD 0, PSA 76.57, QED 0.43
Compound (SMILES): c1ccc(-c2nc3ccccc3c3nncn23)cc1
InChIKey: JXNCKUNFELPBJQ-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 246.27, ALogP 2.94, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): COc1ccc(CCN2CC(C(=O)N(C)CCc3cn[nH]c3)CCC2=O)cc1
InChIKey: OQGRGSCLLNGVKW-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 384.48, ALogP 1.9, HBA 4, HBD 1, PSA 78.53, QED 0.75
Compound (SMILES): O=C(COC(=O)c1ccco1)NCCNC(=O)COC(=O)c1ccco1
InChIKey: DWKYWRVLLMCLOR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.31, ALogP 0.12, HBA 8, HBD 2, PSA 137.08, QED 0.47
Compound (SMILES): Cc1cccc(-c2cc(N)n(-c3ccccc3)n2)c1
InChIKey: YQKMTPVPJUJCIQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.32, ALogP 3.43, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): CCc1ccccc1NC(=O)CN1C(=O)CCn2nc(-c3cccn3C)cc21
InChIKey: PKJDLUQOHQGXPK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.45, ALogP 2.83, HBA 5, HBD 1, PSA 72.16, QED 0.74
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21
InChIKey: URYSXOLKSFVASR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 525.52, ALogP 3.08, HBA 10, HBD 1, PSA 138.32, QED 0.31
Compound (SMILES): CCC(=O)c1ccc(/C=C/c2nc3ccccc3n2C)o1
InChIKey: SARJGSNHCUVSLY-PKNBQFBNSA-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 280.33, ALogP 3.93, HBA 4, HBD 0, PSA 48.03, QED 0.68
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VRJHBMSARJSWCR-RMJSMBGZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 670.81, ALogP 6.02, HBA 6, HBD 1, PSA 96.87, QED 0.19
Compound (SMILES): O=C(O)CCc1nn2c3ccccc3nc2n(Cc2ccccc2)c1=O
InChIKey: BLISLXQOXNGZGU-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 348.36, ALogP 2.11, HBA 6, HBD 1, PSA 89.49, QED 0.6
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCC4(CC3)OCCO4)cn(C3CCCCC3)c(=O)c21
InChIKey: SHGBBWNSWFPNHD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.55, ALogP 3.98, HBA 6, HBD 0, PSA 65.7, QED 0.59
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)Nc1nc2c(s1)CCCC2
InChIKey: KAACHHAAFXFWHR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.53, ALogP 3.24, HBA 8, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2oc3c(ccc4ccccc43)c2C)no1
InChIKey: CZMQOSQBCBHKEU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.36, ALogP 3.99, HBA 6, HBD 1, PSA 94.57, QED 0.55
Compound (SMILES): Cc1cc2sc3nc(=O)n(-c4ccccc4)c(=O)n3c2cc1C
InChIKey: HKVVFSUKMHHROE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.38, ALogP 2.68, HBA 6, HBD 0, PSA 56.37, QED 0.54
Compound (SMILES): CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: MSPFRPFLTDAVLJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 435.63, ALogP 3.14, HBA 3, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): Nc1sc(-c2ccccc2)cc1C(=O)O
InChIKey: QSMQLBVCCAMZHD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 219.26, ALogP 2.7, HBA 3, HBD 2, PSA 63.32, QED 0.82
Compound (SMILES): COc1cccc(Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: HFEYLXPUSONHDB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.42, ALogP 1.7, HBA 9, HBD 1, PSA 96.22, QED 0.53
Compound (SMILES): COc1cccc(C(=O)NCC2CCCO2)c1
InChIKey: CXNMRTSCFAKPIT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.28, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1nc[nH]n1
InChIKey: LVAGDDNOQXCEFX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.19, ALogP 1.77, HBA 5, HBD 2, PSA 96.97, QED 0.86
Compound (SMILES): CC(C)N(C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N)C(C)C
InChIKey: YFVPHSMURSFMLV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.24, ALogP 3.38, HBA 4, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): CN(C(=O)C1CCCO1)c1nnc(-c2cnccn2)s1
InChIKey: WWPNPEPJNKVBST-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.34, ALogP 1.14, HBA 7, HBD 0, PSA 81.1, QED 0.84
Compound (SMILES): CC(C)OCCCNC(=O)C1CCC(=O)N1C1CCCC1
InChIKey: CUIPZKKQPWHJQC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.41, ALogP 1.85, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)cc1
InChIKey: CZPKYQONXSXVEL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.42, ALogP 2.44, HBA 7, HBD 2, PSA 89.19, QED 0.87
Compound (SMILES): O=C(COC(=O)C1CCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: BPFRQFFCLPISLX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.44, ALogP 0.99, HBA 6, HBD 1, PSA 102.01, QED 0.74
Compound (SMILES): COc1cccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: FRVISLBTCYHQCQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.89, ALogP 2.84, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): COCCN1CC(=O)C(c2nc(O)c3ccccc3n2)=C1N
InChIKey: SXEHMQUOEBSYQA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.32, ALogP 0.49, HBA 7, HBD 2, PSA 101.57, QED 0.85
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1cc(OC)ccc1OC)C=C(c1ccc(Br)cc1)N2
InChIKey: PUDCWQARXZQFKL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.31, ALogP 3.9, HBA 8, HBD 1, PSA 87.5, QED 0.57
Compound (SMILES): CN1CCC(=NNC(=O)C(=O)NC2CCCCC2)CC1
InChIKey: VTLPLSMTRSHYBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.37, ALogP 0.63, HBA 4, HBD 2, PSA 73.8, QED 0.58
Compound (SMILES): COc1ccc(-n2cnc3cc(N)ccc32)cc1
InChIKey: AKZKDPVPYUBENY-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 239.28, ALogP 2.62, HBA 4, HBD 1, PSA 53.07, QED 0.7
Compound (SMILES): CC1CCCCN1C(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: TZZJIUWSEVVIJB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 0, PSA 64.8, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NNC(=O)c2cccs2)cc1
InChIKey: BKXVMHFLEDGORV-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.34, ALogP 1.46, HBA 4, HBD 3, PSA 87.3, QED 0.58
Compound (SMILES): COc1cc(CO)c(C2(CO)CCCC2)cc1OC
InChIKey: JDBWYHSNFFDAAF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.34, ALogP 2, HBA 4, HBD 2, PSA 58.92, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccco3)on2)c(OC)c1
InChIKey: UOHRFMZDXFXHBS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.3, ALogP 3.2, HBA 6, HBD 1, PSA 86.73, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)NC2CCCCCC2)ccc1F
InChIKey: OGAJDFDTOUWQTL-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 426.46, ALogP 4.36, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): COc1cc(CNCCO)ccc1OC1CCCC1.Cl
InChIKey: RWGKAHVUPVWBNU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 265.35, ALogP 2.1, HBA 4, HBD 2, PSA 50.72, QED 0.74
Compound (SMILES): COc1cc(OC)c(NC(=O)C(C)n2nc(-c3ccc(C)cc3)c3c(c2=O)CCCC3)cc1Cl
InChIKey: BEWGQOMJWWYMKN-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 481.98, ALogP 4.97, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIKey: JEKUPALYKLLNGT-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 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.46, ALogP 4.19, HBA 4, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): Clc1ccccc1NN(Cc1ccccn1)c1ccccc1Cl
InChIKey: CZQPBYNQKJYXJR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.25, ALogP 5.42, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2F)CC1
InChIKey: NNKLCXSVJNSYGL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.53, ALogP 3.06, HBA 7, HBD 1, PSA 79.8, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(O)n2C2CC2)cc1
InChIKey: GEXJYUGJPVNQRQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.48, ALogP 1.3, HBA 8, HBD 2, PSA 117.42, QED 0.68
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2O)N1O
InChIKey: YWNTUOFSCXUWIK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.26, ALogP 2.35, HBA 4, HBD 3, PSA 72.8, QED 0.68
Compound (SMILES): O=C(Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1)N1CCOCC1
InChIKey: IZDPNXKWJCHKHJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.41, ALogP 1.92, HBA 7, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIKey: GAQCDLRIDBQOQK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 457.53, ALogP 3.98, HBA 5, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccnc1
InChIKey: HKYYHOAMSWLMTA-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 28145 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.14, ALogP 3.57, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3c(C)cccc3C)c2=O)cc1
InChIKey: WYWVXZXGQGUASE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 483.52, ALogP 4.22, HBA 7, HBD 1, PSA 95.47, QED 0.39
Compound (SMILES): CSc1ccc(C#N)cc1NC(=O)c1ccccc1
InChIKey: AVPDGEICJHEPCP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.34, ALogP 3.53, HBA 3, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): Nc1cc(N)c2nonc2c1[N+](=O)[O-]
InChIKey: JIQVINMDPUPVJP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 195.14, ALogP 0.3, HBA 7, HBD 2, PSA 134.1, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3cc(C)on3)nc2c1
InChIKey: YMCZFVCNMRBHSA-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 318.36, ALogP 2.6, HBA 6, HBD 2, PSA 93.04, QED 0.7
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccccc5)nnnc4c23)CS1
InChIKey: QUWBXPGIVTVQAK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.65, ALogP 4.65, HBA 9, HBD 1, PSA 76.06, QED 0.45
Compound (SMILES): Cc1ccc(CCNC(=O)c2cccc(Nc3nc4ccccc4nc3-n3nc(C)cc3C)c2)cc1
InChIKey: DBFDNLWKXHIONN-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 476.58, ALogP 5.46, HBA 6, HBD 2, PSA 84.73, QED 0.33
Compound (SMILES): CCc1cc2c(SCC(=O)c3ccccc3)ncnc2s1
InChIKey: QDCKKCAPONFACL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.44, ALogP 4.23, HBA 5, HBD 0, PSA 42.85, QED 0.4
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1Cn1cnc2ccccc21
InChIKey: JWESOKVATHOIMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.41, ALogP 2.82, HBA 7, HBD 2, PSA 110.1, QED 0.34
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: ZWLIOLNWONUVEB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.64, ALogP 4.67, HBA 4, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC
InChIKey: UPQXHVPRXCIAHJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.46, ALogP 2.05, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): CNC(=O)c1cnn2c(O)c(Cc3ccccc3F)c(C)nc12
InChIKey: NAGZVOLHZULDPZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.32, ALogP 1.83, HBA 5, HBD 2, PSA 79.52, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccnc1
InChIKey: SPKVKEPPRRYOJD-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.45, ALogP 3.43, HBA 6, HBD 1, PSA 85.52, QED 0.81
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)NC12CC3CC(CC(C3)C1)C2
InChIKey: YIUXOBFPBUZPRP-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 328.41, ALogP 3.18, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): N#Cc1cccc(NC(=O)CC2CCCCC2)c1
InChIKey: CAKMCGAIZYUPKK-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 242.32, ALogP 3.47, HBA 2, HBD 1, PSA 52.89, QED 0.88
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2
InChIKey: BPUSBUBSWMOESR-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 453.52, ALogP 2.38, HBA 6, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CCc1ccc2oc(-c3cc(N)ccc3Cl)nc2c1
InChIKey: GVUPCYYOTYBDCG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.74, ALogP 4.29, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NCc2ccccn2)c1
InChIKey: UNLVZQWTQNRKNE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.3, ALogP 1.64, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): CCC(NC(=O)c1ccccc1O)c1ccccc1
InChIKey: CCKMCUUAZUYUCJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.32, ALogP 3.27, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)CC1COc2ccccc2O1
InChIKey: HSGCNPBXFCLBFN-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 299.33, ALogP 2.86, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCOc1cccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1
InChIKey: QRGZITXPWVJFIM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.58, ALogP 3.48, HBA 7, HBD 1, PSA 97.83, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1Cl
InChIKey: IQRWPRDOGBWULT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 337.89, ALogP 3.16, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): O=C1NC(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: ANYWGXDASKQYAD-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 192.13, ALogP 0.48, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccccc2)C1
InChIKey: FSTZUICDMZEHQE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.22, ALogP 3.52, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): Cc1nnsc1C(=O)N(Cc1ccccc1)C(C)C
InChIKey: ZENNPRLFFLOUAU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.38, ALogP 2.9, HBA 4, HBD 0, PSA 46.09, QED 0.86
Compound (SMILES): O=C(NCc1ccco1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2
InChIKey: KTBPGUNKQSUSMF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.26, ALogP 4.83, HBA 5, HBD 2, PSA 72.09, QED 0.57
Compound (SMILES): Cn1cnnc1SCC(=O)n1c2ccccc2c2ccccc21
InChIKey: QUBGIRZTBAOASX-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 322.39, ALogP 3.36, HBA 6, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): CN(C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1
InChIKey: DWDLRYXCDMZXJX-JLHYYAGUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.36, ALogP 2.9, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: PYWWMUOXQBOEHI-DHZHZOJOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.5, ALogP 2.35, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCCC(C)C)cc1
InChIKey: AHHZNFBVFNVTLJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.42, ALogP 3.15, HBA 3, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nn2cnnc2)cc1
InChIKey: VTWVBXDFIYAVDQ-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 349.37, ALogP 0.04, HBA 7, HBD 1, PSA 114.26, QED 0.83
Compound (SMILES): COc1ccc(OC)c(C(=O)c2nc3c(n2O)CCCCC3)c1
InChIKey: GDHHRLOIWDLGAW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.36, ALogP 2.64, HBA 6, HBD 1, PSA 73.58, QED 0.53
Compound (SMILES): Cc1cc(C)n2nc(C(=O)OCC(=O)c3ccc(F)cc3)nc2n1
InChIKey: GTPQDUKIEGZDSF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.3, ALogP 1.92, HBA 7, HBD 0, PSA 86.45, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC2CCCc3ccccc32)n(C)c1=O
InChIKey: UFOFQVAKEJSGIT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.45, ALogP 0.17, HBA 9, HBD 1, PSA 117.22, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N2CCOCC2)cc1Br
InChIKey: LCGVOPIZAXVBPQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.15, ALogP 1.93, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): CCN(CC)P1(=O)OC(c2cc(OC)c(OC)c(OC)c2)=Nc2c1c(C)nn2-c1ccccc1
InChIKey: AFNNKTVMDLGOSP-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 484.49, ALogP 4.48, HBA 8, HBD 0, PSA 87.41, QED 0.44