lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccccc1
InChIKey: BPDWBRUPDCOGHV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.3, ALogP 2.45, HBA 6, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): CCOc1ccccc1N=C(S)N(Cc1cc2ccc(C)cc2nc1O)CC1CCCN1CC
InChIKey: JIGHTSCVIRSNIU-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 478.66, ALogP 5.55, HBA 5, HBD 2, PSA 61.19, QED 0.25
Compound (SMILES): COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)c1
InChIKey: QYAAQLVXJAOJTF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.85, ALogP 3.38, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): O=C(NCc1ccccn1)c1cc(Cl)ccc1OCc1ccccc1
InChIKey: IRBKDRWQBJCKRY-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 352.82, ALogP 4.24, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIKey: CUSGYJURRXJIQX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.3, ALogP 2.24, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(F)cc2)c2c(N)ncnc21
InChIKey: SIPDIAWCEGNHFS-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 285.33, ALogP 2.97, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nccs2)cc1OC
InChIKey: LVMRKNBLNUYRAG-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 300.36, ALogP 1.96, HBA 6, HBD 1, PSA 77.52, QED 0.91
Compound (SMILES): CC(C)CN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: WNRDSSWABCYPPB-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 374.49, ALogP 3.32, HBA 6, HBD 0, PSA 66.4, QED 0.7
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccccc3F)c2cc1OC
InChIKey: GKDBLPGGDLAZNS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.44, ALogP 5.55, HBA 5, HBD 0, PSA 49.17, QED 0.37
Compound (SMILES): Cc1cnc(NC(=O)CSc2nc3ccccc3s2)s1
InChIKey: QORTVYUBWJTTHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.45, ALogP 3.79, HBA 6, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CCOc1ccc(Cn2nnc(C(=O)NCc3ccc(OC)cc3)c2N)cc1
InChIKey: SUTNLUMRYCRCTC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.44, ALogP 2.25, HBA 7, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1.Cl
InChIKey: AFOGLDDNZFXNPQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CCSc1nsc(NC(=O)Nc2ccccc2F)n1
InChIKey: KPUUVSPVOMJJFG-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 298.37, ALogP 3.43, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): O=C(O)CCC(=O)NCCc1cccc(Cl)c1
InChIKey: WNVATQGMCGKEQN-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 255.7, ALogP 1.86, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1ccc(C(CCN(Cc2ccccc2)C(=O)c2ccco2)c2ccco2)cc1
InChIKey: OAEKNZSEPMUQQW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.49, ALogP 6.05, HBA 3, HBD 0, PSA 46.59, QED 0.36
Compound (SMILES): CCCOc1ccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIKey: BJVSKIQGYMDBCF-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 368.39, ALogP 2.96, HBA 6, HBD 1, PSA 90.65, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccs2)c1
InChIKey: JAQTWGGTERVWAA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.45, ALogP 2.73, HBA 6, HBD 1, PSA 89.54, QED 0.76
Compound (SMILES): Cc1cccc(CSc2nnc(-c3ccco3)n2C)c1
InChIKey: MDJZCJHYYXYMIX-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 285.37, ALogP 3.68, HBA 5, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): Cc1ccccc1-c1nc2sc3c(c2c(=O)n1N)CCCC3
InChIKey: UXFQLNCJWAONDM-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 311.41, ALogP 3.03, HBA 5, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)c1
InChIKey: ZPBGUULVWBKHPF-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 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): COCCCNC1=NN=C(c2cc(C)n(-c3ccccc3)c2C)CS1
InChIKey: PXSXPUFBBQHNFV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 356.5, ALogP 3.53, HBA 6, HBD 1, PSA 50.91, QED 0.81
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1nc2ccccc2s1
InChIKey: IZZBQXVJKDVEAR-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 362.41, ALogP 3.69, HBA 6, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2csc3c2CCCCC3)c1
InChIKey: DPRXHXYEPPLJKN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.42, ALogP 4.47, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COc1ccc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: JLTHDKINJHEGRP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.35, ALogP 1.91, HBA 6, HBD 0, PSA 82.14, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: MNAPLMLDXHLQRT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.31, ALogP 2.84, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): CCOC(=O)NNc1cc(C(F)(F)F)ccn1
InChIKey: INDHBOLSKUAZOG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.19, ALogP 2.17, HBA 4, HBD 2, PSA 63.25, QED 0.81
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)sc2c1
InChIKey: YAMBYFPNPBBRPA-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 416.53, ALogP 3.04, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(Cl)c(OC)c1
InChIKey: FWYAVBKFNQPRHI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.83, ALogP 3.16, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CCCc1sc(N)nc1-c1ccc(Cl)cc1
InChIKey: BAHBNWYVXHGRNB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.77, ALogP 4, HBA 3, HBD 1, PSA 38.91, QED 0.9
Compound (SMILES): CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(C)s1
InChIKey: QOFUSEJVOGYLJR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.32, ALogP 4.82, HBA 7, HBD 0, PSA 65.22, QED 0.44
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)NC(=S)Nc1cccc(CO)c1
InChIKey: NXAUFCFMFZUBMQ-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 445.34, ALogP 3.99, HBA 4, HBD 3, PSA 70.59, QED 0.52
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: PYENIUGWBSWLIM-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 440.86, ALogP 4.49, HBA 6, HBD 1, PSA 82.06, QED 0.51
Compound (SMILES): COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: RUOXKBQTVDHFDT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.4, ALogP 4.45, HBA 4, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): C=CCc1cc(C)cc(C)c1OCCn1cncn1
InChIKey: BUHCPLHZSRYIBX-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 257.34, ALogP 2.7, HBA 4, HBD 0, PSA 39.94, QED 0.75
Compound (SMILES): c1ccc(C2(c3ccccc3)OCC(Cn3cncn3)O2)cc1
InChIKey: WIBCMIWKROEWQX-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 307.35, ALogP 2.59, HBA 5, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)C1COc2ccccc2O1
InChIKey: QWGGTFKQFQUVHW-ZDLGFXPLSA-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 479.34, ALogP 3.99, HBA 6, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c(=O)n(C)c1=O
InChIKey: BXCHEFGFWNOJGW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.36, ALogP 0.19, HBA 9, HBD 1, PSA 130.46, QED 0.53
Compound (SMILES): COCCCN=C(S)Nc1cc(C)c(C)cc1C
InChIKey: GHXJVGLCBVQUMM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.41, ALogP 3.35, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: GJKVKWLEGJQIDU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.39, ALogP 3.48, HBA 6, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(F)cc2)cc1
InChIKey: RUNCTPYJYOCBIB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 276.34, ALogP 3.86, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(S)=NC2CC3CCCC(C2)N3C2CC2)c1
InChIKey: OUDSDUSDOYPVJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.54, ALogP 4.55, HBA 2, HBD 2, PSA 27.63, QED 0.48
Compound (SMILES): O=C1OC(c2cccs2)=N/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CUDPVTDJIKMCQP-UVTDQMKNSA-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 355.8, ALogP 5.01, HBA 5, HBD 0, PSA 51.8, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c2ccccc2n1
InChIKey: KJTDQFNBRKZQAG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.42, ALogP 3.63, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(Cc1cccs1)NNC(=S)NCc1ccc(Cl)cc1
InChIKey: IYPPQSUPZUCBSK-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.87, ALogP 2.64, HBA 3, HBD 3, PSA 53.16, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: NLXKPLDMKPUZHU-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 387.46, ALogP 2.68, HBA 4, HBD 2, PSA 95.58, QED 0.82
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1
InChIKey: VFHBZZDZKULWDU-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 291.26, ALogP 2.86, HBA 6, HBD 0, PSA 91.81, QED 0.48
Compound (SMILES): COc1ccc(NC2=C(C(=O)NCCN3CCOCC3)C(=N)C(C(=O)Nc3ccc(Br)cc3)S2)cc1
InChIKey: FBAZJGOBRICQFI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 574.5, ALogP 3.3, HBA 8, HBD 4, PSA 115.78, QED 0.36
Compound (SMILES): CCCC1Cc2c(sc3ncnc(N)c23)CO1
InChIKey: OGDJSFCPWSUYOZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.34, ALogP 2.51, HBA 5, HBD 1, PSA 61.03, QED 0.89
Compound (SMILES): N#CC[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2.[Cl-]
InChIKey: IMQYNYSDHLKZPL-UHFFFAOYSA-M
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 258.73, ALogP 2.57, HBA 2, HBD 0, PSA 32.6, QED 0.76
Compound (SMILES): COc1ccc2nc(NC(=O)CC3Oc4ccccc4NC3=O)sc2c1
InChIKey: PJTWLMFMXREGEE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 369.4, ALogP 3.03, HBA 6, HBD 2, PSA 89.55, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2csc(-c3cccnc3)n2)cc1
InChIKey: BAMBRDSFUZBQMS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.45, ALogP 2.69, HBA 6, HBD 1, PSA 81.18, QED 0.73
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)N1CCOCC1
InChIKey: PETWKVOQEFEXLS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 400.29, ALogP 3.3, HBA 5, HBD 1, PSA 67.6, QED 0.78
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccccc1F
InChIKey: ZGVSKEOGGRKDEK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.55, ALogP 3.71, HBA 6, HBD 1, PSA 88.33, QED 0.51
Compound (SMILES): CN1CCN(C(=S)C(=O)Nc2ccc(Br)cc2)CC1
InChIKey: VZRHEZSOEBDPOH-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 342.26, ALogP 1.96, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): Cc1cc(-c2ccccc2)nc(O)c1S(=O)(=O)c1ccccc1
InChIKey: KRADWPBKFKNSCZ-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 325.39, ALogP 3.6, HBA 4, HBD 1, PSA 67.26, QED 0.8
Compound (SMILES): Clc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1
InChIKey: WTJBFLDUSUCDMV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 290.75, ALogP 3.77, HBA 5, HBD 1, PSA 63.31, QED 0.91
Compound (SMILES): COc1ccc(Cn2ccc(=O)c(Cc3c(Cl)cccc3Cl)c2C)cc1
InChIKey: IEBCJSGAPAXLDM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.29, ALogP 5.11, HBA 3, HBD 0, PSA 31.23, QED 0.61
Compound (SMILES): CCCC(=O)C1C(=O)NC(=O)NC1=O
InChIKey: IFQGVFRGDUUPOL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 198.18, ALogP -0.66, HBA 4, HBD 2, PSA 92.34, QED 0.59
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C1/C(=N)N2C(=NC1=O)SN=C2S(=O)(=O)CC(C)C
InChIKey: IEXWTRJFYWTLKP-CLFJUMGRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.53, ALogP 3.12, HBA 6, HBD 2, PSA 118.81, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1
InChIKey: CZYYREQPVVSTNX-GZTJUZNOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.5, ALogP 4.85, HBA 7, HBD 2, PSA 108.65, QED 0.3
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIKey: DVHHYULVNMNWIE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.92, ALogP 1.38, HBA 8, HBD 1, PSA 110.08, QED 0.71
Compound (SMILES): C=CCN1C(=O)CSc2ccc(C(=O)NCCC3=CCCCC3)cc21
InChIKey: GGQAKQGGPJLUKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.49, ALogP 3.93, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BSEXYPRACGJSBP-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.4, ALogP 3.35, HBA 5, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nn2cnnc2)cc1
InChIKey: IKYWUTJRKGRIRN-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 323.38, ALogP 0.69, HBA 6, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1
InChIKey: IDCPUGOVQXQLLF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.38, ALogP 2.37, HBA 4, HBD 1, PSA 83.91, QED 0.84
Compound (SMILES): Cc1cc(C)c(C(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cc1C
InChIKey: OAYDEHABQZHQMO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.36, ALogP 4.01, HBA 5, HBD 1, PSA 89.54, QED 0.48
Compound (SMILES): O=C(NC1CCCC1)c1nc[nH]n1
InChIKey: SFWHSKAFIMRRMY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 180.21, ALogP 0.48, HBA 3, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Cn1c(Cn2cnc3ccccc32)nnc1SCc1ccccc1
InChIKey: KAENUFRKSDXPLI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.44, ALogP 3.51, HBA 6, HBD 0, PSA 48.53, QED 0.52
Compound (SMILES): Cn1nccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: UGXATIULUWYQFA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.26, ALogP 1.44, HBA 5, HBD 1, PSA 65.38, QED 0.89
Compound (SMILES): Cc1cc(C)nc(N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)n1
InChIKey: CFUXJUCPCSUWDB-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 388.46, ALogP 3.68, HBA 4, HBD 1, PSA 58.12, QED 0.82
Compound (SMILES): CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)c2ccccc2c1=O
InChIKey: GMTYRMIJZUCIJQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 442.5, ALogP 0.85, HBA 9, HBD 1, PSA 119.31, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)n1
InChIKey: REQHXJRDYVKHBQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 2.98, HBA 5, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2[N+](=O)[O-])ccc1Cl
InChIKey: AJFAFMACKFUGBN-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 411.87, ALogP 3.53, HBA 5, HBD 1, PSA 109.62, QED 0.55
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)OCC(=O)N1CCCc2ccccc21
InChIKey: CECHAZBCDJNLOV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.38, ALogP 2.08, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccc(OC)cc2)c(O)c1
InChIKey: JPFZAWURYODODY-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 352.39, ALogP 4.54, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): Oc1cccc2ccc(/C=C/c3c(F)cccc3Cl)nc12
InChIKey: HTZQBTSTUKBGDD-MDZDMXLPSA-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 299.73, ALogP 4.9, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)c(C)c1
InChIKey: HCVQGMRIRQJIKK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.41, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COc1ccc(CCC(=O)NCc2cn3ccc(C)cc3n2)cc1
InChIKey: JDYYEXKIYCYZFV-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 323.4, ALogP 2.9, HBA 4, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): O=c1c2ccccc2nc(SCCN2CCCCC2)n1CCc1ccccc1
InChIKey: BHTBDJMRXLCQNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.56, ALogP 4.22, HBA 5, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1cccc(F)c1
InChIKey: BSJLPAIWVGPBGB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.44, ALogP 3.76, HBA 5, HBD 2, PSA 84.08, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccccc32)o1
InChIKey: HGKFPUYSLZZUNM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.3, ALogP 2.03, HBA 4, HBD 1, PSA 70.75, QED 0.88
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1cccc(Cl)c1
InChIKey: PMIVPULKSXORPU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.82, ALogP 3.25, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): COc1cc(Nc2cc(C)nc3ncnn23)cc(OC)c1
InChIKey: ISLRDVAZUNGHDK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.31, ALogP 2.19, HBA 7, HBD 1, PSA 73.57, QED 0.79
Compound (SMILES): OCCN(CC(O)Cn1ccc2ccccc21)CC(O)Cn1ccc2ccccc21
InChIKey: FWGHSGUHZNFIPN-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 407.51, ALogP 2.31, HBA 6, HBD 3, PSA 73.79, QED 0.38
Compound (SMILES): COc1ccc(CCCC(=O)NC(C)c2ccccc2)cc1
InChIKey: YIFURKQWVAEIBH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.4, ALogP 3.9, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1ccc(-c2c[n+](-c3ccc(Br)cc3)c3n2CCS3)cc1.[Br-]
InChIKey: VKICHGHUWVOCCZ-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.31, ALogP 4.31, HBA 3, HBD 0, PSA 18.04, QED 0.62
Compound (SMILES): CCOCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C
InChIKey: IZBABRHCSGGXAW-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 310.36, ALogP 2.68, HBA 5, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: HCNLKNFGWPASPN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.32, ALogP 1.63, HBA 6, HBD 1, PSA 93.95, QED 0.74
Compound (SMILES): COC(=O)c1ccc(CN(c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: BYLSUHNEKNCNAQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2633 nM (pChEMBL 5.579999923706055)
Descriptors: MW 520.9, ALogP 3.83, HBA 8, HBD 2, PSA 164.35, QED 0.25
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCCCCO)C2)cc1
InChIKey: HVMYCFIACRYTGE-IRPSRAIASA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 518.61, ALogP 3.24, HBA 7, HBD 1, PSA 80.7, QED 0.4
Compound (SMILES): Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIKey: ABNPNGOJWAZAGV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 247.28, ALogP 1.72, HBA 5, HBD 2, PSA 77.24, QED 0.8
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)cc1
InChIKey: VXOBSQJATPAHGK-KRXBUXKQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.32, ALogP 3.36, HBA 4, HBD 0, PSA 44.76, QED 0.64