lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c(oc4ccccc43)c2=O)cc1
InChIKey: AGEODCWEWFJQCC-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 485.57, ALogP 5.49, HBA 7, HBD 1, PSA 86.36, QED 0.25
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1
InChIKey: KWCRMEKJGLVNAV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.44, ALogP 3.82, HBA 6, HBD 1, PSA 82.82, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(Cl)nc1
InChIKey: XRLDSEMYIMAQFH-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 272.74, ALogP 3.48, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc21
InChIKey: NBKYISSPTIBPHM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.46, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1ccc(-n2cnc3cc(C(=O)NCCC4=CCCCC4)ccc32)cc1Cl
InChIKey: YEDCMCPPQIBGQC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.92, ALogP 5.61, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1
InChIKey: HJSDSMSDYZFWPQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.96, ALogP 3.93, HBA 5, HBD 1, PSA 82.86, QED 0.62
Compound (SMILES): Cc1n[nH]c(S/C(C(=O)O)=C2/C(=O)Nc3ccccc32)n1
InChIKey: XPLCDVKIHKHMRQ-MDZDMXLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.31, ALogP 1.65, HBA 5, HBD 3, PSA 107.97, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc2c1CC(C)(C)OC2
InChIKey: SYBKPKIDJKMCKV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.51, ALogP 2.44, HBA 7, HBD 1, PSA 77.1, QED 0.74
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: HOWZRYWHMPRDLI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459, ALogP 4.47, HBA 6, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: KRMRIMQCTIJBRC-FQEVSTJZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 541.65, ALogP 3.22, HBA 7, HBD 3, PSA 142.72, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1
InChIKey: WEANVNPBBLEIIO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.47, ALogP 3.88, HBA 5, HBD 1, PSA 75.01, QED 0.81
Compound (SMILES): Sc1nnc(CSCc2ccccc2Cl)n1-c1ccccc1
InChIKey: HVANVFGWLJJBBD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.9, ALogP 4.64, HBA 5, HBD 1, PSA 30.71, QED 0.68
Compound (SMILES): CCn1c(S)nnc1CCCOc1ccc(Cl)cc1Cl
InChIKey: XFWYRFLHGBMWKQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.26, ALogP 3.91, HBA 5, HBD 1, PSA 39.94, QED 0.64
Compound (SMILES): Cc1ccc(Cl)c(OCC(=O)Nc2sc(C)c(C)c2C#N)c1
InChIKey: QIXOCFWYPKPEIP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.83, ALogP 4.22, HBA 4, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): Cc1cccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1C
InChIKey: MNLATDJRCMOWDC-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 470.59, ALogP 5.8, HBA 3, HBD 1, PSA 66.48, QED 0.37
Compound (SMILES): C=CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1ccccc1OC
InChIKey: RQABYHLIAJVIRI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.59, ALogP 5.86, HBA 7, HBD 0, PSA 52.83, QED 0.26
Compound (SMILES): CCCCCCCCCC[n+]1cccc2c3ccccc3ccc21.[I-]
InChIKey: NYHNNGJRSJOYQH-UHFFFAOYSA-M
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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.5, ALogP 6.42, HBA 0, HBD 0, PSA 3.88, QED 0.24
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1
InChIKey: UJYTYEUOUIBYAE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.51, ALogP 3.99, HBA 5, HBD 2, PSA 97.39, QED 0.51
Compound (SMILES): C[C@]1(CC(=O)O)O[C@H]2CCCCC[C@H]2O1.NCc1ccccc1
InChIKey: SJDVMIRZQJNOMT-ZUWPSHOWSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 321.42
Compound (SMILES): CCOc1ccc2nc(SCc3ccc(F)cc3)sc2c1
InChIKey: TWVLWRDAHHQANL-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 319.43, ALogP 5.13, HBA 4, HBD 0, PSA 22.12, QED 0.61
Compound (SMILES): O=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccc(F)cc1
InChIKey: IYDUDHNJLIVXDY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.29, ALogP 3.44, HBA 3, HBD 1, PSA 52.9, QED 0.84
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccccc2O)[nH]n1
InChIKey: AUZJVUVYODWQRS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.77, ALogP 4, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CC1(C)CC(=O)c2c(n(S(=O)(=O)c3ccccc3)c3ccc(NS(=O)(=O)c4ccccc4)cc23)C1
InChIKey: ZCWOFTGAKCTFSL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2238721.1 nM (pChEMBL 2.6500000953674316)
Descriptors: MW 508.62, ALogP 4.83, HBA 6, HBD 1, PSA 102.31, QED 0.42
Compound (SMILES): Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)cc1
InChIKey: LYCBORWIMYYKQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.51, ALogP 2.4, HBA 5, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): N#C/C(=C\c1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)c1nc2ccccc2s1
InChIKey: ZZAZSURPUQVJDO-FYWRMAATSA-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 501.37, ALogP 5.92, HBA 7, HBD 0, PSA 80.28, QED 0.29
Compound (SMILES): O=C(CCSc1nnc2ccc3ccccc3n12)Nc1ccc(F)cc1
InChIKey: SOOKCLBBQRPXBC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.42, ALogP 4.14, HBA 5, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): CCC(=O)N1CCc2cc(CNC(=O)Nc3ccc(OC)cc3OC)ccc21
InChIKey: JVBPLIHVPSJHPX-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 383.45, ALogP 3.32, HBA 4, HBD 2, PSA 79.9, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)N2CCCC2c2cccs2)cc1
InChIKey: MGLKRZGPWICIIJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.4, ALogP 4.43, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cc(Cl)ccn1
InChIKey: IECYGRFBGDRNKP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.75, ALogP 2.29, HBA 3, HBD 0, PSA 50.27, QED 0.59
Compound (SMILES): CCOc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NC)cc32)cc1
InChIKey: QXQGZBNOPRLNCZ-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 418.52, ALogP 4.76, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCn2ccnc2)cc1
InChIKey: ONNGMJFWRKIKGK-RGEXLXHISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.5, ALogP 3.23, HBA 5, HBD 2, PSA 76.02, QED 0.45
Compound (SMILES): Cc1cc2c(cc1C)CSC(c1c(O)ccc3ccccc13)SC2
InChIKey: XNFQEPQAXDDBTN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.52, ALogP 6.34, HBA 3, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2
InChIKey: VCGACLKNSIZGSQ-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 292.36, ALogP 1.94, HBA 5, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIKey: JNNYMCIFSQLKTF-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 429.54, ALogP 3.07, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): CCCc1cc2c(c(=O)o1)C(O)C1OC1C2=O
InChIKey: FMSOVDBGQWKXMU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.22, ALogP 0.59, HBA 5, HBD 1, PSA 80.04, QED 0.76
Compound (SMILES): COC(=O)c1ccc2c(=O)sc(N3CCC(C(N)=O)CC3)nc2c1
InChIKey: VGQZZRCUZATXDA-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 347.4, ALogP 1.14, HBA 7, HBD 1, PSA 102.59, QED 0.84
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: KYGBLMGIYKWMQM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.45, ALogP 4.51, HBA 5, HBD 1, PSA 85.09, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1
InChIKey: SDKNWFMPLNTIMI-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 420.65, ALogP 4.6, HBA 4, HBD 2, PSA 84.23, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1C
InChIKey: QVPFISGFRSBVFC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.48, ALogP 4.74, HBA 4, HBD 2, PSA 71.09, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)c(C)c1
InChIKey: CTLLMFIZDLIVQP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.49, ALogP 3.2, HBA 7, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): CCCN(CCC)C(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1
InChIKey: BMNRCXMPFUYBFD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.54, ALogP 2.18, HBA 6, HBD 0, PSA 92.83, QED 0.68
Compound (SMILES): CCc1c(C)nc2cc(C)nn2c1O
InChIKey: IJSTVXZSKHWPMA-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 191.23, ALogP 1.61, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cccs1
InChIKey: MCAIPVUGMRIXBJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.41, ALogP 3.63, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cnc(-c2cnccn2)nc1N
InChIKey: UXGGCVDWUXXMPX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.35, ALogP 1.09, HBA 7, HBD 1, PSA 111.72, QED 0.88
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: YFTYKDOCMSBHOO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.37, ALogP 2.1, HBA 5, HBD 1, PSA 84.71, QED 0.52
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)[C@@H]2C[C@@H](C)N=C(S)N2)CC1
InChIKey: DULQZQMDVKFYNR-AEFFLSMTSA-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 417.58, ALogP 2.83, HBA 5, HBD 2, PSA 71, QED 0.55
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(C(C)C)C(C)C
InChIKey: VANSXTCVYOAKDI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.04, ALogP 2.93, HBA 6, HBD 1, PSA 92.78, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)c1
InChIKey: NGRIZOHHQLUWGZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 3.91, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2OC)cc1OC
InChIKey: ZNQVUNHYUYXDRE-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 467.51, ALogP 3.23, HBA 10, HBD 2, PSA 120.62, QED 0.3
Compound (SMILES): COCc1cc(C)nc(NCCc2ccccc2)c1C#N
InChIKey: QLFRRVLHBOHXTI-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 281.36, ALogP 3.06, HBA 4, HBD 1, PSA 57.94, QED 0.88
Compound (SMILES): CCc1nn(CC(=O)NCCCN(CC)c2cccc(C)c2)c(=O)c2cc3occc3n12
InChIKey: OICHACUDSHQPOL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.53, ALogP 3.15, HBA 7, HBD 1, PSA 84.78, QED 0.41
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3ccc4c(c3)OCCO4)nc12
InChIKey: KSFHUHNICWODPW-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 341.39, ALogP 3.13, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: ZNZWVYFXMLAVNW-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 432.5, ALogP 4.35, HBA 5, HBD 1, PSA 63.3, QED 0.49
Compound (SMILES): Cc1nn(C(=O)COc2ccccc2)c(C)c1Sc1ccccc1
InChIKey: NBPFQEFUKLKHAU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 338.43, ALogP 4.37, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): O=C1CN(c2nc3ccccc3n3cnnc23)CC(=O)N1CCc1ccccc1
InChIKey: SMWBUXZLLHGKHV-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 386.42, ALogP 1.7, HBA 7, HBD 0, PSA 83.7, QED 0.5
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: GSGSSQVAZQNKKR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.51, ALogP 3, HBA 5, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): N#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCC2
InChIKey: RPYXBCYDZWSQKJ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.35, ALogP 2.45, HBA 5, HBD 0, PSA 63.61, QED 0.73
Compound (SMILES): Nc1ccc(N=Nc2ccc(N)cc2)cc1
InChIKey: KQIKKETXZQDHGE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 212.26, ALogP 3.27, HBA 4, HBD 2, PSA 76.76, QED 0.59
Compound (SMILES): Cn1ccnc1SCC(=O)c1cc2ccccc2o1
InChIKey: ZTAIQHIMYDDIQB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.33, ALogP 3.14, HBA 5, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): CCn1nc(NC(=O)c2ccncc2)c2cc3ccccc3nc21
InChIKey: UEBJOUHLOPRPQU-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 317.35, ALogP 3.25, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): COc1cccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(C)C3=O)c1
InChIKey: QQGRUKJCOZHGAE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.36, ALogP 2.97, HBA 4, HBD 2, PSA 78.45, QED 0.77
Compound (SMILES): Cc1cc2ncn(C3CC(=O)N(Cc4ccccc4)C3=O)c2cc1C
InChIKey: AKCWSPBGPWUTAS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.39, ALogP 3.15, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1sc(C)c(C)c1C#N
InChIKey: RVKZWCGQLPGETM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.33, ALogP 3.09, HBA 5, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(O)c(OC)c2)cc1
InChIKey: UGNPGLJGCKPZTB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.53, ALogP 4.78, HBA 7, HBD 2, PSA 104.75, QED 0.39
Compound (SMILES): CCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIKey: XSWPGUSMEWYQQP-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.37, ALogP 2.72, HBA 7, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3cnn(C)c3)CC2)cc1
InChIKey: ZLFXAVOAUBOBQS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.44, ALogP 2.25, HBA 5, HBD 1, PSA 50.52, QED 0.88
Compound (SMILES): O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2c(F)c(F)c(F)c(F)c12
InChIKey: ZFKBSGGDYDUQHX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.15, ALogP 4.71, HBA 2, HBD 0, PSA 30.21, QED 0.35
Compound (SMILES): N#C/C(=C(/O)CCl)c1nnc2n1CCCCC2
InChIKey: YHKAIDWCAOGZMK-HJWRWDBZSA-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 252.71, ALogP 2.04, HBA 5, HBD 1, PSA 74.73, QED 0.5
Compound (SMILES): c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13
InChIKey: FTOVXSOBNPWTSH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 252.32, ALogP 5.64, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)CC1
InChIKey: IBYFFHCLCCMSQR-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 358.39, ALogP 2.21, HBA 4, HBD 2, PSA 99.7, QED 0.8
Compound (SMILES): CCn1c(C)nc([N+](=O)[O-])c1Sc1ccc(F)cc1
InChIKey: SBIUFAIQRORPGW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.31, ALogP 3.41, HBA 5, HBD 0, PSA 60.96, QED 0.64
Compound (SMILES): Cc1cc2c(nn1)CCc1nonc1-2
InChIKey: XCTGVAZZQSNJFW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 188.19, ALogP 0.93, HBA 5, HBD 0, PSA 64.7, QED 0.62
Compound (SMILES): CCc1nc(N)c(C#N)c(-c2ccccc2OC)c1C
InChIKey: NPJNUVCVZSSZHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.33, ALogP 3.08, HBA 4, HBD 1, PSA 71.93, QED 0.93
Compound (SMILES): CC1(C)CN(O)CCN1O
InChIKey: LZYNOFPEHTXCTK-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 146.19, ALogP 0.16, HBA 4, HBD 2, PSA 46.94, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccnc2Cl)ccc1Cl
InChIKey: BCUDKRFRHYEDDG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.3, ALogP 3.67, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): COCCNC(=O)c1ccc(NC(C)=O)cc1
InChIKey: SLNZOJDVJKGVRO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.27, ALogP 1.02, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: NJKOLYAEHSGAIC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 335.36, ALogP 1.43, HBA 5, HBD 3, PSA 113.6, QED 0.72
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2ccccn2)c1
InChIKey: PUHQXTKMPBJFIP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 396.49, ALogP 1.48, HBA 5, HBD 1, PSA 74.77, QED 0.73
Compound (SMILES): O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCC(Cc2ccccc2)CC1
InChIKey: KQWMLSKVICKNJX-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 484.04, ALogP 4.31, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cc1
InChIKey: QLZSOZMWFPKJDM-FQEVSTJZSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.53, ALogP 2.21, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1
InChIKey: FXDMXJQMOVVRFM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.31, ALogP 2.28, HBA 4, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2
InChIKey: ZCUGLCPNDXQRDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 365.47, ALogP 4.33, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COc1cccnc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1
InChIKey: WIHRUDKZTYLJLT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.01, ALogP 4.62, HBA 5, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): NC1CC1(F)c1ccc(F)cc1
InChIKey: JCUGJWBVZNWAIJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 169.17, ALogP 1.72, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: KWJVADNYZMUTJY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.6, ALogP 3.8, HBA 5, HBD 5, PSA 145.37, QED 0.14
Compound (SMILES): CN(C)CCCN(C)c1nc2cc(Cl)c(Cl)cc2nc1/C=C/c1ccccc1
InChIKey: FJJZLLDDYQTGGH-ZHACJKMWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]-glucagon from GCGR in Sprague-Dawley rat liver assessed as decrease in glucagon-stimulated CAMP production incubated for 45 mins by scintillation counter analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.37, ALogP 5.49, HBA 4, HBD 0, PSA 32.26, QED 0.51
Compound (SMILES): c1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: GKXREDWUTLNBPG-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 258.32, ALogP 2.26, HBA 4, HBD 0, PSA 36.28, QED 0.83
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1
InChIKey: COXVLBFQMLJUHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 450.76, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIKey: LIOWQNKZGLXNRL-AUSLDBMVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: The binding of [3H]-NMS to human muscarinic receptors was performed according to Waelbroek et al (1990) (1). Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 440.56, ALogP 5.32, HBA 3, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74