lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-n2c(S)nnc2-c2ccc3ccccc3n2)cc1Cl
InChIKey: TWXMSJDHIQCCAV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.81, ALogP 4.56, HBA 5, HBD 1, PSA 43.6, QED 0.54
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: UMTZIGJKVNAMAJ-ZJUUUORDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.28, ALogP 2.56, HBA 4, HBD 2, PSA 109.54, QED 0.66
Compound (SMILES): Nc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIKey: XTMXKDRGJKFRQL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.22, ALogP 2.97, HBA 4, HBD 1, PSA 78.39, QED 0.5
Compound (SMILES): CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: DMQWQJFJDXNMBJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.61, ALogP 2.95, HBA 5, HBD 1, PSA 96.44, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nn3c(-c4ccc(OC)cc4)nnc3s2)cc1
InChIKey: VZMNXENJPGCSNA-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 352.42, ALogP 3.93, HBA 7, HBD 0, PSA 61.54, QED 0.54
Compound (SMILES): Cc1ccc(C)c(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: DXBHRMPYSRMDHQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 376.48, ALogP 2.08, HBA 4, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): O=C1CCC(=O)N1CCSC(=S)N1CCSCC1
InChIKey: YTOMHXQCBCNQOF-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 304.46, ALogP 1.2, HBA 5, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)c1
InChIKey: SPPYGMPMDGRRKQ-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 373.41, ALogP 3.2, HBA 6, HBD 1, PSA 75.25, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2nc3ccccc3s2)cc1
InChIKey: UTMBFLVNULYUGT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 3.5, HBA 6, HBD 0, PSA 76.57, QED 0.6
Compound (SMILES): Cc1nc(N)c(Cc2ccccc2F)c(N)n1
InChIKey: MIYYOMSMQREKGX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 232.26, ALogP 1.68, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): COc1cccc(NP(=O)(Oc2ccccc2Cl)Oc2ccccc2Cl)c1
InChIKey: WGAUIKQUMPSQOC-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 424.22, ALogP 6.68, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): CCCCCCC(=O)NCC(=O)OCC(=O)c1ccccc1
InChIKey: QIKMFLOKWLHKST-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.37, ALogP 2.5, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): O=C(NCc1ccccn1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: FMKVTBXEZJQASE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.34, ALogP 0.62, HBA 6, HBD 2, PSA 117.7, QED 0.58
Compound (SMILES): COc1cccc(-c2noc(C3CCCN(C(=O)Cc4ccccc4)C3)n2)c1
InChIKey: VISVMHVWYMMTJM-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 377.44, ALogP 3.69, HBA 5, HBD 0, PSA 68.46, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2cnccn2)c1
InChIKey: BYIVSGBSFYDWHZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 228.25, ALogP 2.43, HBA 3, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CCOc1cc(NC2CS(=O)(=O)CC2O)c(OCC)cc1NC(=O)c1ccccc1
InChIKey: LBVMNRPPYMPMGY-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.51, ALogP 2.31, HBA 7, HBD 3, PSA 113.96, QED 0.58
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)c2ccccc2S1(=O)=O
InChIKey: ICQMDXHPVFAURD-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 443.53, ALogP 1.11, HBA 7, HBD 0, PSA 103.78, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1OC
InChIKey: CMGDVRFJDMBLJY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 330.34, ALogP 0.65, HBA 6, HBD 2, PSA 102.44, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1
InChIKey: ZYEOBQVSQSZZHP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.48, ALogP 2.97, HBA 4, HBD 3, PSA 104.37, QED 0.73
Compound (SMILES): OC1CCCN(Cc2ccccc2)C1
InChIKey: UTTCOAGPVHRUFO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 191.27, ALogP 1.64, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)cc1
InChIKey: RAAVFZMSINOOKU-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 455.54, ALogP 3.34, HBA 9, HBD 2, PSA 107.37, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)NCc2cccnc2)cc1
InChIKey: PXPASPJHPQXWFE-RMKNXTFCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 268.32, ALogP 2.42, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): S=C(c1ccccc1)N1CCCc2ccccc21
InChIKey: ZAIUUIORXFJXRF-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 253.37, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)CC1
InChIKey: SNWIQOXAXRBLNG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.88, ALogP 2.78, HBA 7, HBD 0, PSA 88.77, QED 0.7
Compound (SMILES): Cc1nc(NCc2ccco2)c2c(C)c(C)sc2n1.O=C(O)C(=O)O
InChIKey: JFRTWLZZIICYSR-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 273.36, ALogP 3.82, HBA 5, HBD 1, PSA 50.95, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: INNVPZLZBYHZQH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.39, ALogP 3.84, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): C=CCN(CC=C)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1
InChIKey: OKVDGZWUMISLKY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.45, ALogP 3.47, HBA 4, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)O)O[C@@H](OCCCCO)C2)c2ccccc21
InChIKey: DTSXCENXWZJEQR-IFXJQAMLSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 373.41, ALogP 2.89, HBA 6, HBD 2, PSA 97.99, QED 0.72
Compound (SMILES): CN1C(=O)c2c(sc3c2CCCC3)NC1c1ccccc1O
InChIKey: XTTLCCJIPCNMHW-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 314.41, ALogP 3.53, HBA 4, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): CC1OC2C(OC1C)N(S(C)(=O)=O)CCN2S(C)(=O)=O
InChIKey: SEBBDRQFFCYNBS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.41, ALogP -1, HBA 6, HBD 0, PSA 93.22, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(SCc3c(F)cccc3Cl)nc(CC(C)(C)C)nc2n(C)c1=O
InChIKey: NHFVCOZQGZYVQP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.94, ALogP 3.7, HBA 7, HBD 0, PSA 69.78, QED 0.46
Compound (SMILES): C1CCN(Cc2nnnn2CC2CCCO2)CC1.Cl
InChIKey: OHPZRODDSABSSQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.33, ALogP 0.84, HBA 6, HBD 0, PSA 56.07, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)c3ccccc3n2)c(OC)c1
InChIKey: MWOPONYUKVBDML-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 309.32, ALogP 3.62, HBA 4, HBD 1, PSA 68.65, QED 0.8
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2n1
InChIKey: PQUQVDRXVKYEPT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 399.43, ALogP 1.99, HBA 6, HBD 2, PSA 128.45, QED 0.63
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: RRCPTISPVHFQBJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.43, ALogP 3.63, HBA 6, HBD 1, PSA 93.94, QED 0.61
Compound (SMILES): CCC(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIKey: OAXDREYGLMSDNP-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 349.48, ALogP 3.36, HBA 5, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1C
InChIKey: WXKSYPJIROLYEE-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 335.38, ALogP 1.56, HBA 8, HBD 0, PSA 83.31, QED 0.58
Compound (SMILES): Cc1noc(C)c1C(=O)OC(C(=O)NC1CCCC1)c1ccc(F)cc1
InChIKey: WBQVNWUNEUMQFI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.39, ALogP 3.39, HBA 5, HBD 1, PSA 81.43, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cc(F)cc(F)c1
InChIKey: HZQGDMOHFCQYDX-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2657 nM (pChEMBL 5.579999923706055)
Descriptors: MW 318.32, ALogP 3.05, HBA 3, HBD 1, PSA 41.57, QED 0.95
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1cccc(F)c1
InChIKey: HQHQTIFNFOQLOP-SSZFMOIBSA-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 310.37, ALogP 4.86, HBA 3, HBD 0, PSA 40.17, QED 0.76
Compound (SMILES): CCC(NC(=O)CCl)c1ccc(C)cc1
InChIKey: HFIHDKIZXHPSEV-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 225.72, ALogP 2.8, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): COc1ccc(COC(=O)NC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: JHFNXCDNLOUMJV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.51, ALogP 2.78, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)N2CCn3c2nc2ccccc23)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: GHPALESSAWNETH-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 479.56, ALogP 3.5, HBA 7, HBD 0, PSA 101.54, QED 0.43
Compound (SMILES): COc1ccc(OCc2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2-c2ccccc2F)cc1
InChIKey: NKPRLQDVNVZDFT-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 526.55, ALogP 1.95, HBA 12, HBD 1, PSA 136.26, QED 0.26
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nncc(=O)n2N)s1
InChIKey: XCKJLGGYEVIVIF-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 345.44, ALogP 0.05, HBA 11, HBD 2, PSA 128.68, QED 0.42
Compound (SMILES): Clc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: ZSDWKLSARSJGSZ-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 360.8, ALogP 4.94, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Oc1ncc(NCCNc2ncc(C(F)(F)F)cc2Cl)c(O)n1
InChIKey: MAMVNCULULFONI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.7, ALogP 2.48, HBA 7, HBD 4, PSA 103.19, QED 0.61
Compound (SMILES): Cc1c(N2C(=O)/C(=C\c3ccccc3O)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: IAFCQLIEMKYFIA-SFQUDFHCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.52, ALogP 3.6, HBA 7, HBD 1, PSA 67.47, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)/C=C2\SC(=O)NC2=O)cc1
InChIKey: AOAIZYFOQVUVAE-TWGQIWQCSA-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 278.29, ALogP 1.5, HBA 5, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): CC(C)CCNC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: UHFRTKPULNROCN-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 308.38, ALogP 4.27, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCC(C)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)OC
InChIKey: AZDALIHCJZZFPA-PYMCNQPYSA-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 296.41, ALogP 2.76, HBA 3, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIKey: YCQRDFYHFNERSC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 489.55, ALogP 4.38, HBA 6, HBD 1, PSA 93.26, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: LIVVUXHYXGISFG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.36, ALogP 1.2, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): CN(C)C(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1
InChIKey: IAAXQQJYRUAEKY-XMHGGMMESA-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 405.41, ALogP 3.71, HBA 5, HBD 1, PSA 105.69, QED 0.38
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1
InChIKey: KGNJGHKBHZKDEO-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 411.48, ALogP 3.07, HBA 5, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCOCC1)OCCO3
InChIKey: ZRBRSYCHHCEONI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.42, ALogP 1.83, HBA 7, HBD 0, PSA 84.68, QED 0.76
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)C1
InChIKey: NUYNGGZWOZSGHF-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.48, ALogP 2.5, HBA 6, HBD 0, PSA 77.84, QED 0.53
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIKey: NJVOYKMQEQLAAE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 549.74, ALogP 1.11, HBA 7, HBD 1, PSA 94.66, QED 0.46
Compound (SMILES): COc1ccc(C2OC(=O)CC2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC
InChIKey: DUKFAYAMPABCDQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.94, ALogP 3.62, HBA 6, HBD 0, PSA 68.31, QED 0.64
Compound (SMILES): Cc1nn(C)c(C(=O)N2CCc3ccccc32)c1Br
InChIKey: SDCXDURISJTESF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.19, ALogP 2.69, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)ccc1C
InChIKey: JPPGEMZMESUHNQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.4, ALogP 4.13, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): Cc1ncc(CSc2ccc(Cl)cc2)c(CO)c1O
InChIKey: LGTQWDQLAIEZOC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.79, ALogP 3.53, HBA 4, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1
InChIKey: MANKNPLMVBRYDV-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 457.6, ALogP 2.75, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): Cc1cc(Cl)ccc1-n1c(S)nnc1-c1cccnc1
InChIKey: JLBPXUCAICWTFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.79, ALogP 3.58, HBA 5, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): CCn1nc(C)c(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)c1C
InChIKey: COIXADGTSRVNFP-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 364.54, ALogP 5.15, HBA 3, HBD 1, PSA 36.85, QED 0.7
Compound (SMILES): Cc1cccc(OCCn2ccnc2)c1
InChIKey: XOANZLYVPWNICU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 202.26, ALogP 2.27, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): COc1ccc(CCN2CC(C(=O)N(C)Cc3ccc4nsnc4c3)CCC2=O)cc1
InChIKey: CTRIUKCFBAUNNE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.55, ALogP 3.14, HBA 6, HBD 0, PSA 75.63, QED 0.57
Compound (SMILES): CC1CCN(C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)CC1
InChIKey: KKPQVGKQUZCXIC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.31, ALogP 1.42, HBA 5, HBD 2, PSA 95.71, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)NC(=S)N2CCc3ccccc3C2)c1
InChIKey: PLMNCKIJMKXVSM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.42, ALogP 3.07, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: IRTWRGMPOGJWEP-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 393.81, ALogP 3.38, HBA 5, HBD 3, PSA 121.57, QED 0.41
Compound (SMILES): COc1cc(NC(=O)c2cc3nc(C)cc(C)n3n2)c(OC)cc1Cl
InChIKey: RZMCLLUEPLSCAP-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 360.8, ALogP 3.27, HBA 6, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: AJEUDFADSMAOQP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.46, ALogP 2.08, HBA 6, HBD 1, PSA 102.01, QED 0.82
Compound (SMILES): Cc1nn(C)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1Cl
InChIKey: ZYYDXDLWTGIJKC-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 307.83, ALogP 2.94, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): CCn1nc(C)c([N+](=O)[O-])c1C(=O)NNC(=O)c1ccccc1Cl
InChIKey: VPFNJCYZWPIGTQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.75, ALogP 1.85, HBA 6, HBD 2, PSA 119.16, QED 0.64
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)c1
InChIKey: AHWDVEFKMDPDJY-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 346.41, ALogP 2.61, HBA 5, HBD 2, PSA 90.65, QED 0.87
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)NC(C)C
InChIKey: MOGUHBVGGJUMDP-WQLSENKSSA-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 267.33, ALogP 2.91, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): CN(CCc1ccccn1)S(=O)(=O)c1ccc(F)cc1
InChIKey: WTHIAUAGAOVHOO-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 294.35, ALogP 2.08, HBA 3, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): Cc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: YAQKYKGFPQPPQE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 194.22, ALogP 2.51, HBA 4, HBD 0, PSA 56.03, QED 0.52
Compound (SMILES): N#CCCn1c(Cl)nc2ccccc21
InChIKey: CMKKSMJRSDZZBF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 205.65, ALogP 2.6, HBA 3, HBD 0, PSA 41.61, QED 0.76
Compound (SMILES): CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: STBCUFCCMBABLJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.4, ALogP 2.93, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CCN(CC)N=Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIKey: ZPZPFNTYBRUKJR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.46, ALogP 3.23, HBA 6, HBD 1, PSA 99.91, QED 0.6
Compound (SMILES): Cc1cc(C(=O)CSc2ccc(F)cc2)cc(C)c1O
InChIKey: KJAKMVXKAKHWNQ-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 290.36, ALogP 4.12, HBA 3, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CCOC
InChIKey: CAQBGBVWJBALIK-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 403.82, ALogP 2.23, HBA 7, HBD 1, PSA 103.28, QED 0.63
Compound (SMILES): Cc1ccccc1NCCC(=O)Nc1ccc(F)cc1
InChIKey: LKVYJJVJHODPIF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.32, ALogP 3.57, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCC1CCCO1
InChIKey: MHYGBNCEUJHCLE-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 426.34, ALogP 2.9, HBA 5, HBD 2, PSA 76.12, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3nc2O)OCO4)cc1
InChIKey: DPYGKTXQRWDWGL-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 447.52, ALogP 5.27, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)s1
InChIKey: ZOPUUKOHPQTEEN-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 401.8, ALogP 5.29, HBA 5, HBD 1, PSA 68.02, QED 0.64
Compound (SMILES): CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccccc1
InChIKey: BHHXWUXPCDUBHQ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 499.59, ALogP 1.85, HBA 7, HBD 1, PSA 107.46, QED 0.55
Compound (SMILES): O=C(NNC(=S)NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: SCLBTDFQKJNYEE-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 424.5, ALogP 0.61, HBA 6, HBD 3, PSA 112.91, QED 0.47
Compound (SMILES): Br.N=C1CCCN1CC(=O)c1cccs1
InChIKey: AWWGHVROONYIMG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 208.29, ALogP 2, HBA 3, HBD 1, PSA 44.16, QED 0.77