lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C1=C(C#N)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1
InChIKey: VJJWXBKIMGKWRF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.35, ALogP 3.05, HBA 6, HBD 1, PSA 101.29, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1
InChIKey: YVTCGVUVNFBOCB-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 302.33, ALogP 1.04, HBA 5, HBD 2, PSA 85.25, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)NCCC(C)C)cc1C
InChIKey: GMSFNMYBZTVQIU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.38, ALogP 2.33, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCc1n[nH]c(SCC(=O)c2cc(C)ccc2C)n1
InChIKey: JLNWBOGNMYMGDG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.38, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccc(F)cc1F
InChIKey: QPMDPNLABAHFIK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.85, ALogP 3.78, HBA 5, HBD 1, PSA 73.1, QED 0.47
Compound (SMILES): N#C/C=C/C(=C\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: XGEJXFWFMRFEBX-QCKOWFMMSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.82, ALogP 4.15, HBA 4, HBD 1, PSA 69.96, QED 0.65
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1
InChIKey: RHIFFCMCOTYCJK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.42, ALogP 2.67, HBA 7, HBD 1, PSA 89.25, QED 0.56
Compound (SMILES): CCOc1cc(CNCCO)c(Cl)cc1OCC(=O)NCCc1ccccc1
InChIKey: ZAEWCSQWPTWQTL-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.91, ALogP 2.56, HBA 5, HBD 3, PSA 79.82, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(NCCCN1CCOCC1)S2.Cl
InChIKey: MEYAOBVFPLZDEB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.49, ALogP 0.94, HBA 8, HBD 1, PSA 97.3, QED 0.58
Compound (SMILES): CC(OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NCCC1=CCCCC1
InChIKey: FAGZBFTVNNMHNI-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 470.59, ALogP 4.06, HBA 5, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)c1
InChIKey: SMPFSTYFGAMXRA-FNORWQNLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.35, ALogP 3.35, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1ccc2[nH]c(C)c(CCNCc3cc(OC)c(OC)c(OC)c3)c2c1
InChIKey: NYVWMHNDHNFRSV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.48, ALogP 3.84, HBA 5, HBD 2, PSA 64.74, QED 0.55
Compound (SMILES): Cc1cc(C)c(C(=O)NCCCN2CCOCC2)c(C)c1
InChIKey: FNRPYSCKGGHXFS-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 290.41, ALogP 2.06, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(CSc1cc(Cl)ccc1Cl)NC1CCCC1
InChIKey: NQBVKROKLJCSAP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.24, ALogP 4.14, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(Nc1cccc(-c2nc3cccnc3s2)c1)C1c2ccccc2Oc2ccccc21
InChIKey: BYHBKQJVCFNNRU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7455.58 nM (pChEMBL 5.130000114440918)
Descriptors: MW 435.51, ALogP 6.23, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIKey: WYBGWOMJIIOXMM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.51, ALogP 2.38, HBA 6, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1c(F)cccc1Cl
InChIKey: TYPDGJPMEGEBPR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.74, ALogP 4.22, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)cc1
InChIKey: LVHZVTXABVKGHR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.6, ALogP 3.49, HBA 6, HBD 1, PSA 48.83, QED 0.72
Compound (SMILES): COCCOC(=O)c1c(NC(=O)CNCc2ccco2)sc(C(N)=O)c1C
InChIKey: QZSCNZUBGLVMNW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.44, ALogP 1.28, HBA 8, HBD 3, PSA 132.89, QED 0.41
Compound (SMILES): CSc1ncccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: JRVGJJZIQIQIHK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.44, ALogP 2.4, HBA 4, HBD 0, PSA 53.51, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccco1
InChIKey: NSUYUXFCVIEMIN-VOTSOKGWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.22, ALogP 3.08, HBA 4, HBD 0, PSA 73.35, QED 0.36
Compound (SMILES): Sc1nnc(-c2ccco2)n1-c1ccccc1Cl
InChIKey: AATRPJILVPCMSY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.74, ALogP 3.47, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): CCN(CCO)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIKey: LPAGXZPUQCCVIK-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 275.35, ALogP 2.22, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccco2)s1
InChIKey: MYEFTGYDTLRNGC-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 304.31, ALogP 3.58, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)NC1CCCCC1
InChIKey: DFRIEOSUVLCNBP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.38, ALogP 1.91, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: ZFRKAZIFJQTJSC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.37, ALogP 4.66, HBA 5, HBD 1, PSA 73.59, QED 0.55
Compound (SMILES): CCCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PFZXXROAOBDVIR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.87, ALogP 5.83, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)Cc1cccc(Cl)c1Cl)(C3)C2
InChIKey: QKTGXUACUXWZQU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.36, ALogP 4.43, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(CCc2ccccc2)n1
InChIKey: DQHOZROFUZRKCF-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 334.38, ALogP 1.9, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): c1ccc(CN2OCC3Cn4c(nc5ccccc54)C32)cc1
InChIKey: MZFSLSJXCHIAFQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 291.35, ALogP 3.15, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): COc1cc(C(=O)OCC(=O)N2CCCCC2C)cc(NC(=O)c2cccs2)c1OC
InChIKey: NDQFNZWBBRKADX-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 446.53, ALogP 3.58, HBA 7, HBD 1, PSA 94.17, QED 0.65
Compound (SMILES): Cc1ccc(OCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIKey: MODGHLLGMSXRBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.46, ALogP 2.48, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1cnccn1
InChIKey: RIEDAUIACYAOSU-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.3, ALogP 0.96, HBA 6, HBD 1, PSA 90.41, QED 0.8
Compound (SMILES): O=C1COc2ccc(-c3csc(NCCc4ccccc4)n3)cc2N1
InChIKey: GFHPMWFECCQAHV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.43, ALogP 3.8, HBA 5, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): CCCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: AGLUYNCQBMHOIN-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 413.57, ALogP 1.81, HBA 5, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: QHTCTFIWSUGYCH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 493.56, ALogP 2.21, HBA 6, HBD 2, PSA 114.04, QED 0.55
Compound (SMILES): CCN(CC)C(=S)SC1=CCS(=O)(=O)C1
InChIKey: ZBYPTYRALOGNKA-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 24516 nM (pChEMBL 4.610000133514404)
Descriptors: MW 265.42, ALogP 1.66, HBA 4, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): Cc1cc(=O)n2ncnc2n1COCCO
InChIKey: ZXOXECZSXRXXGE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 224.22, ALogP -0.83, HBA 7, HBD 1, PSA 81.65, QED 0.69
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)NC(N)=O
InChIKey: KIYDUIHGLGEIQQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.4, ALogP 1.23, HBA 7, HBD 2, PSA 145.1, QED 0.52
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: SZQGKYQVQCHWMB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 279.22, ALogP 3.29, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): O=C1CCOc2cc(OCc3ccccc3)ccc21
InChIKey: MLQFOEOUNIRULR-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 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): CCOC(=O)c1c(CN2CCN(CCO)CC2)n(C)c2cc(Br)c(OC)cc12
InChIKey: QKHSIGOGHUFURF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.37, ALogP 2.24, HBA 7, HBD 1, PSA 67.17, QED 0.65
Compound (SMILES): CC(=O)Nc1sc(N)nc1-c1ccccc1
InChIKey: VRJGYNDGJHUPMA-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 233.3, ALogP 2.35, HBA 4, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): COc1ccccc1-c1nc(SCC(=O)NCc2ccco2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: DSYFKUAYQDIJOT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.51, ALogP 1.7, HBA 10, HBD 1, PSA 121.25, QED 0.32
Compound (SMILES): Cc1cc(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(C)n1Cc1ccco1
InChIKey: VJMJQUWTHSEAQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.48, ALogP 3.91, HBA 8, HBD 0, PSA 96.97, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIKey: TUIVQEWDJKNEGN-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 313.27, ALogP 2.83, HBA 7, HBD 2, PSA 123.19, QED 0.56
Compound (SMILES): Cc1cccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1
InChIKey: ZRDDDLMFVDMLDV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.41, ALogP 3.23, HBA 6, HBD 1, PSA 76.87, QED 0.47
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(O)(c2ccc3c(c2)OCO3)CC1
InChIKey: GDRFYXHETWABFZ-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 398.5, ALogP 3.38, HBA 4, HBD 2, PSA 71.03, QED 0.8
Compound (SMILES): O=C(CSCc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: ZMEJDUGCQVKOQH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.5, ALogP 2.99, HBA 5, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1CCN(c2ccccc2)CC1.Cl
InChIKey: LATNZGDGEMWTER-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.49, ALogP 3.57, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1NCCO
InChIKey: DSRGSSHFKNEBGB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.34, ALogP 2.29, HBA 7, HBD 2, PSA 121.78, QED 0.61
Compound (SMILES): Cc1cc2c(c(=O)n1Cc1cccnc1)C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: HAGGCUKPKMOILB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 384.44, ALogP 3.01, HBA 6, HBD 1, PSA 93.93, QED 0.75
Compound (SMILES): CCCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1C(C)C
InChIKey: VHESSYQNVCMNLI-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 374.55, ALogP 4.67, HBA 5, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1
InChIKey: MBLDSLJTHAWGIX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 352.41, ALogP 1.62, HBA 5, HBD 1, PSA 88.85, QED 0.78
Compound (SMILES): C=CCNS(=O)(=O)c1ccc(OC)c(C)c1
InChIKey: CYVSKMFJWUPDGS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.31, ALogP 1.47, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)c1
InChIKey: IHSRCLVGXQRSON-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 372.47, ALogP 4.06, HBA 4, HBD 1, PSA 46.08, QED 0.59
Compound (SMILES): O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1ccccn1
InChIKey: OIRFYXJPMJNUOP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.23, ALogP 3.26, HBA 4, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): CCOC(=O)c1c(O)cc(C)cc1Nc1ccccc1
InChIKey: TUOSINFBCXAUCH-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 271.32, ALogP 3.62, HBA 4, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): COc1ccc(CN(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1
InChIKey: WPXWYTJZECEPSI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 562.52, ALogP 6.3, HBA 6, HBD 1, PSA 80.76, QED 0.33
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2nnc(C)s2)cc1OC
InChIKey: YKGBHNQQFJDYQH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 393.45, ALogP 1.57, HBA 11, HBD 1, PSA 116.94, QED 0.6
Compound (SMILES): Cc1ccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: NGMGFRRMBXLNNS-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 416.55, ALogP 5.29, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CCCOc1ccc(C(=O)CCNc2cccc(Cl)c2)cc1
InChIKey: XITLYYYJJCGYJY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.82, ALogP 4.81, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-n2cc(C(=O)O)c(=O)cc2C)c1
InChIKey: IUIVPMSEAZGXTC-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 257.29, ALogP 2.46, HBA 3, HBD 1, PSA 59.3, QED 0.9
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: MIHLSTPIGYQCPU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.51, ALogP 4.53, HBA 7, HBD 2, PSA 108.26, QED 0.43
Compound (SMILES): CCCCOc1ccc(N2C(=O)CC(NCc3ccncc3)C2=O)cc1
InChIKey: TZHPSZIZGIRPJN-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 353.42, ALogP 2.68, HBA 5, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)NCc2ccncc2)CC1
InChIKey: ZRUUGLFVRSXFIQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 297.38, ALogP 0.37, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1)c1ccccc1F
InChIKey: RYLRVWQZSUBANH-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 426.47, ALogP 3.21, HBA 6, HBD 1, PSA 88.33, QED 0.61
Compound (SMILES): O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NC1CCS(=O)(=O)C1
InChIKey: IENODVCUVVMOSK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.46, ALogP 1.6, HBA 8, HBD 1, PSA 119.27, QED 0.47
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2C)n1
InChIKey: XIFVEJXUSTTZKD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 204.23, ALogP 1.29, HBA 5, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): CCOC(=O)C(C)On1c(SC(C)C(=O)OCC)nc2ccccc2c1=O
InChIKey: JEYNGLBGNYFMQP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.45, ALogP 1.82, HBA 9, HBD 0, PSA 96.72, QED 0.38
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\NNc1ccc(F)cc1
InChIKey: JCMQKCLCAHRCOM-JYRVWZFOSA-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 300.29, ALogP 1.46, HBA 5, HBD 2, PSA 85.23, QED 0.5
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1
InChIKey: KMCLANSEAFUIQD-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 344.39, ALogP 3.46, HBA 5, HBD 1, PSA 81.43, QED 0.77
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccc(C)cc3)c(=O)oc12
InChIKey: JIGZAEPXDHEJLQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 3.04, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn23)CC1
InChIKey: JIELUCXNYPBCIN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.52, ALogP 4.13, HBA 6, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): CCN(CC)C(=O)C1CCCN(Cc2ccccc2F)C1
InChIKey: FYPCAMHWDVEOGV-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 292.4, ALogP 2.91, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)s1
InChIKey: WZVCRXGHDJISCV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.49, ALogP 4.29, HBA 5, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIKey: NUVRWHCHTRENPI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.38, ALogP 3.65, HBA 5, HBD 1, PSA 90.06, QED 0.54
Compound (SMILES): COc1ccc(N/C(C)=C/c2scc(-c3ccccc3)[n+]2-c2ccccc2)cc1.[Br-]
InChIKey: DJIXNKRNXAUVMX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.54, ALogP 6.17, HBA 3, HBD 1, PSA 25.14, QED 0.39
Compound (SMILES): CCSc1sc(CC)cc1C=O
InChIKey: WRRXSOUAYFBOAA-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 200.33, ALogP 3.24, HBA 3, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)cc1C
InChIKey: KHHLLYVEXRZSKS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.43, ALogP 3.14, HBA 4, HBD 2, PSA 92.34, QED 0.68
Compound (SMILES): CCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC
InChIKey: BZKPBBPALDMWRC-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 373.48, ALogP 3.35, HBA 5, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): CC1CCC(NC(=O)c2cc3c(s2)CS(=O)(=O)C3)CC1
InChIKey: ZMMDMQRRWVHRBA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.44, ALogP 2.49, HBA 4, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): CCCC[S+]([O-])CC(COCc1ccccc1)OC(=O)CSc1nc(C)cc(C)n1
InChIKey: FFULOTQQURQAID-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.63, ALogP 3.86, HBA 7, HBD 0, PSA 84.37, QED 0.2
Compound (SMILES): COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O
InChIKey: CYNJSWCDZREVMD-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4260 nM (pChEMBL 5.370999813079834)
Descriptors: MW 325.32, ALogP 1.58, HBA 5, HBD 1, PSA 88.6, QED 0.84
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3cccnc3n2C2CCCCC2)s1
InChIKey: PQMXKIOKDJFHOZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.55, ALogP 4.08, HBA 8, HBD 1, PSA 85.59, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OC(CN1CCCCC1)C(F)(F)F
InChIKey: CKBUUYNZCZQIKU-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.77, ALogP 4.31, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCNc1nc(NCC)nc(ON=C(C)C)n1
InChIKey: XEZOJPDHPHUCGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 238.29, ALogP 1.51, HBA 7, HBD 2, PSA 84.32, QED 0.58