lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccs1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: IHRXQJHMTXGGII-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 469.61, ALogP 3.55, HBA 7, HBD 1, PSA 89.35, QED 0.52
Compound (SMILES): CCc1cc2c(Nc3ccc(O)cc3)nc(C)nc2s1.Cl
InChIKey: FSUHOONJKXONNW-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  23660 nM (pChEMBL 4.625999927520752)
Descriptors: MW 285.37, ALogP 4.01, HBA 5, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nnc(C)s1
InChIKey: VMKMIRAOVCYSEH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.7, ALogP 3.8, HBA 9, HBD 2, PSA 114.69, QED 0.47
Compound (SMILES): O=C(N/C(=C\c1ccco1)C(=O)N1CCOCC1)c1ccco1
InChIKey: FYKMUPYRJOUFBP-QBFSEMIESA-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 316.31, ALogP 1.5, HBA 5, HBD 1, PSA 84.92, QED 0.86
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(-c2ccco2)o1
InChIKey: OSZKFIRTGFJRSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.32, ALogP 2.18, HBA 9, HBD 0, PSA 99.84, QED 0.53
Compound (SMILES): Nc1n[nH]c(SCC(=O)c2cc3ccccc3o2)n1
InChIKey: BQYANXZVKOMQII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.31, ALogP 2.11, HBA 6, HBD 2, PSA 97.8, QED 0.56
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCNCC2)cc1
InChIKey: RANBEJKFNYZGNQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.34, ALogP 2.33, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cl.O=C(NCCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: WUAJKXABQXKCJY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444, ALogP 2.36, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: CPKSYNREEUJGSK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.84, ALogP 2.91, HBA 6, HBD 1, PSA 102.01, QED 0.51
Compound (SMILES): CN(C)c1cccc2c(C=C(C#N)C#N)ccc(N(C)C)c12
InChIKey: NZSYHEPXSXAHFI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.37, ALogP 3.4, HBA 4, HBD 0, PSA 54.06, QED 0.81
Compound (SMILES): CCCCCNCc1cccc(Br)c1.Cl
InChIKey: OUDKZAAEGPCDOM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.19, ALogP 3.73, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CN1C(=O)COc2ccc(C(=O)c3oc4ccccc4c3-c3cnc4c(c3)COc3ccccc3-4)cc21
InChIKey: VXRZBQITVVTSGH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.5, ALogP 5.64, HBA 6, HBD 0, PSA 81.87, QED 0.31
Compound (SMILES): CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)[O-])CC[C@@H]1C.[Na+]
InChIKey: CTADJXGYSIFIAD-AAHXXMDQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.63, ALogP 6.21, HBA 3, HBD 2, PSA 79.39, QED 0.27
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)NCCSc2nnc3c4ccccc4n(C)c3n2)cc1
InChIKey: CYPCYTMMVVREHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.54, ALogP 2.37, HBA 9, HBD 1, PSA 116.07, QED 0.26
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(CCOC34CC5CC(CC(C5)C3)C4)C(C)=O)C2=O)cc1
InChIKey: BAXABKWRVVJNBD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.59, ALogP 3.94, HBA 5, HBD 0, PSA 76.15, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIKey: UCULZAJVEZGTGY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.45, ALogP 2.2, HBA 8, HBD 2, PSA 111.03, QED 0.59
Compound (SMILES): COc1cc(NC(=O)c2cccnc2)ccc1-c1cc2ccccc2oc1=O
InChIKey: MOXVKSQQUOKTPC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.38, ALogP 4.12, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)ccc2OC)nc1N
InChIKey: ZEUJWJJJGQIZDZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.44, ALogP 1.98, HBA 9, HBD 2, PSA 125.66, QED 0.39
Compound (SMILES): CON(C)S(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: DYKMQEJMHDKNTR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.36, ALogP 0.79, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccccc2O)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: POLMOUAHIGTEEN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 9923.7 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 1.05, HBA 8, HBD 3, PSA 127.9, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2[nH]1
InChIKey: RIDVBMAODWNFQL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.29, ALogP 2.74, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Cc1ccc(-c2nccc(-c3ccc([N+](=O)[O-])c(CS(=O)(=O)c4ccc(Cl)cc4)c3)n2)cc1
InChIKey: CDVMNENTMXSFQQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.95, ALogP 5.65, HBA 6, HBD 0, PSA 103.06, QED 0.26
Compound (SMILES): CC(C1CC2CCC1C2)n1c(COc2ccccc2F)nnc1SCC(N)=O
InChIKey: ILYAOAUUXVJZJV-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 404.51, ALogP 3.57, HBA 6, HBD 1, PSA 83.03, QED 0.68
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2S(=O)(=O)N2CCCCC2)cc1
InChIKey: HSEBOEVHMWZIFI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.64, ALogP 3.84, HBA 6, HBD 0, PSA 93.22, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1
InChIKey: KECUFURCSTZLKS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.94, ALogP 5.19, HBA 6, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1sc2ccccc2c1Cl
InChIKey: SANJLFRAEZHORU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 466.42, ALogP 5.17, HBA 5, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): COc1ccccc1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KTMOMJBQFPMXCU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.39, ALogP 3.61, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Cc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(O)nc2cc1C
InChIKey: QRCPOOYWBJWKSY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.53, ALogP 4.06, HBA 5, HBD 2, PSA 77.93, QED 0.59
Compound (SMILES): CN1COc2ccc3ccccc3c2C1
InChIKey: MYKQUUUIXIFUMT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 199.25, ALogP 2.62, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): C#CC[N+](C)(C)CC#Cc1ccc(Cl)cc1.[Br-]
InChIKey: ZCKPOVZWUDEHKW-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 232.73, ALogP 2.4, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): Cc1ccc(SCCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIKey: XFODOFXJYKIBKE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.31, ALogP 5.19, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): CCCCN1CC(COc2ccccc2)OC1=O
InChIKey: CUUAATUGSCNRFP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 2.69, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: XUAFMVPGMGVKQL-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 300.24, ALogP 3.5, HBA 3, HBD 2, PSA 63.5, QED 0.91
Compound (SMILES): Cc1ccc2sc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)nc2c1C
InChIKey: PUVPZTZWVMCGQO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.56, ALogP 5.95, HBA 6, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): Cc1cc(Br)cnc1N=C(S)Nc1ccc(F)cc1F
InChIKey: IOFZOIJTWGFFDU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.21, ALogP 4.46, HBA 2, HBD 2, PSA 37.28, QED 0.47
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)/C=C/c3ccccc3)c1)C2=O
InChIKey: WWLJELVLPFLQSG-FMIVXFBMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.39, ALogP 4.08, HBA 4, HBD 1, PSA 91.75, QED 0.4
Compound (SMILES): O=C(Cc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: ZMPOFUBYVROQLI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.72, ALogP 3.64, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): O=C(C1CCN(C2CC(=O)N(Cc3ccccc3)C2=O)CC1)N1CCCCCC1
InChIKey: WFMUUBWSHBHTTG-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 397.52, ALogP 2.43, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3CC3)on2)cc1
InChIKey: MQFXKQOUJDXUIP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.3, ALogP 2.49, HBA 4, HBD 1, PSA 64.36, QED 0.91
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIKey: MFCBDUBPBZVGIX-DHZHZOJOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 4797 nM (pChEMBL 5.320000171661377)
Descriptors: MW 246.27, ALogP 1.06, HBA 4, HBD 2, PSA 82.35, QED 0.46
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)c1ccc2cc[nH]c2c1
InChIKey: QXUCVVTWDUIWIH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.41, ALogP 3.17, HBA 3, HBD 1, PSA 39.34, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(SCn3nnc4ccccc4c3=O)nc2c1
InChIKey: HHUOFGCHUSINHL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.38, ALogP 2.73, HBA 6, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)Cc1ccccc1OC
InChIKey: PURKNSUKOKYULF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.34, ALogP 3.28, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccco1
InChIKey: MPEMICUTQLMOAA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.75, ALogP 3.83, HBA 4, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccncc2)cc1
InChIKey: YEGSQJQQCCCHML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.39, ALogP 2.29, HBA 5, HBD 2, PSA 97.39, QED 0.45
Compound (SMILES): SC1=NC[C@H](c2ccccc2)N1CCCCC1CCCCC1
InChIKey: GUOBUCYMINOGNV-GOSISDBHSA-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 316.51, ALogP 5.08, HBA 2, HBD 1, PSA 15.6, QED 0.57
Compound (SMILES): FCCCOc1ccc(-c2ccnc(-c3ccccc3)n2)cc1
InChIKey: RECBAHXGAXTDJB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.36, ALogP 4.55, HBA 3, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): COCCNC(=O)c1cnn2c(O)cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIKey: FFMKQARWBWTWPT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.48, ALogP 1.93, HBA 8, HBD 2, PSA 118.29, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1
InChIKey: DZDATXSRPCXDQF-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 276.3, ALogP 3.89, HBA 4, HBD 1, PSA 70.05, QED 0.77
Compound (SMILES): COC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1
InChIKey: CKVSSQDAKXIZRE-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.3, ALogP 1.96, HBA 6, HBD 0, PSA 64.8, QED 0.8
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCCc4ccccc43)c2)CC1
InChIKey: YTAGCHZQKQPFKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.54, ALogP 2.43, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): CCc1ccc(NC(S)=Nn2cnnc2)cc1
InChIKey: UKMQCOKBPIBVDN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 247.33, ALogP 2, HBA 4, HBD 2, PSA 55.1, QED 0.5
Compound (SMILES): N#CCCN(C(=O)CCl)c1cccc(Cl)c1
InChIKey: QOVLCWIMQANPGW-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 257.12, ALogP 2.83, HBA 2, HBD 0, PSA 44.1, QED 0.78
Compound (SMILES): Cc1nc(-c2cccc(NC(=O)Cc3ccccc3)c2)cs1
InChIKey: GPRWCDJTOBFOKU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.41, ALogP 4.3, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2cc(S(N)(=O)=O)ccc21
InChIKey: JJPWCZTVMILYRL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 474.56, ALogP 2.79, HBA 8, HBD 2, PSA 133.38, QED 0.38
Compound (SMILES): COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIKey: PHOUKODAUMRZRQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.38, ALogP 2.8, HBA 6, HBD 1, PSA 115.61, QED 0.5
Compound (SMILES): C[N+](C)(C)CCCNC(=O)c1ccc(C=NO)nc1.[I-]
InChIKey: KMWGVXSCAWZVTK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 265.34, ALogP 0.72, HBA 4, HBD 2, PSA 74.58, QED 0.26
Compound (SMILES): O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1C(=O)NC1CC1
InChIKey: OXLNDIRADABASR-RMKNXTFCSA-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 418.54, ALogP 2.85, HBA 4, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): COc1ccc(OCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: CWCYUZYLPIMLPL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.52, ALogP 2.43, HBA 7, HBD 1, PSA 111.24, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1OC
InChIKey: IEWIIDUOXMKUBM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.52, ALogP 1.55, HBA 9, HBD 1, PSA 103.63, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cc(F)ccc1F
InChIKey: ZMGUBMPJKBUOPT-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.38, ALogP 4.08, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CC(C)C(C)C
InChIKey: ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 86.18, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3ccc(Cl)c(C)c3n2)cc1
InChIKey: CVSXKFUBNGTTQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.97, ALogP 4.62, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cccc1c32
InChIKey: OEAFLJIYCQNYCE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.49, ALogP 3.83, HBA 5, HBD 1, PSA 96.42, QED 0.69
Compound (SMILES): CCc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCCCC3)c(C)o2)cc1
InChIKey: QUVGBTMAKZONEL-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 402.56, ALogP 4.3, HBA 4, HBD 1, PSA 78.19, QED 0.55
Compound (SMILES): O=C(N/C(=C/c1cccc(Br)c1)c1nc(S)n[nH]1)c1ccccc1
InChIKey: OZKRGJQUQCJBGZ-GXDHUFHOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.29, ALogP 3.78, HBA 4, HBD 3, PSA 70.67, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCc3cc(Br)ccc3OC)n2)cc1
InChIKey: YGHXAGFXJCZZBZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.3, ALogP 3.77, HBA 6, HBD 1, PSA 86.48, QED 0.57
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccco1
InChIKey: UZQYHADQFDWRFR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 331.4, ALogP 2.24, HBA 8, HBD 0, PSA 78.74, QED 0.51
Compound (SMILES): Cn1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccncc1
InChIKey: KAIXTEVKDXOHFF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.84, ALogP 3.7, HBA 6, HBD 0, PSA 52.83, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIKey: MVXZWUIEUSJAIH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 507.61, ALogP 3.51, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): COc1ccc(OCc2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1
InChIKey: HWLJMRCAZAIXDW-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.91, ALogP 4.6, HBA 5, HBD 2, PSA 93.31, QED 0.43
Compound (SMILES): COc1ccc(C(C#N)N2CCCCC2)cc1OC
InChIKey: FQELSXKYURXBIN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.34, ALogP 2.75, HBA 4, HBD 0, PSA 45.49, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(F)cc3)C2)cc1
InChIKey: AVNCKBXNAQVSCG-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 427.46, ALogP 3.78, HBA 5, HBD 1, PSA 91.98, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIKey: VFNQZDSZVDMHEW-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 9533 nM (pChEMBL 5.019999980926514)
Descriptors: MW 442.93, ALogP 4.2, HBA 6, HBD 1, PSA 75.94, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCc2ccco2)sc2nc(-c3ccccc3)cn12
InChIKey: RHLNKJZZVGQSDP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.4, ALogP 3.89, HBA 5, HBD 1, PSA 59.54, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CC(c3cc(OC)ccc3OC)=NO2)CC1
InChIKey: PZNPYBYVYRREJI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 391.42, ALogP 1.5, HBA 7, HBD 0, PSA 89.9, QED 0.76
Compound (SMILES): CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1
InChIKey: KTHRYUDJDPXKKD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.96, ALogP 3.47, HBA 8, HBD 1, PSA 114.8, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CNC2CCS(=O)(=O)C2)cc1C
InChIKey: XHEGZUCNHFQTIR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.39, ALogP 1.02, HBA 4, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIKey: YBZIVPAYAAUDAY-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 347.42, ALogP 4.3, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): Cc1cccc(Cn2c(SCCO)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: OAZBNOSIJXGXLJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 0.87, HBA 8, HBD 1, PSA 82.05, QED 0.68
Compound (SMILES): c1ccc2sc(N3CCOCC3)nc2c1
InChIKey: VVUVJGRVEYHIHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.3, ALogP 2.13, HBA 4, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): O=C(Cn1cnnn1)OCC(=O)c1ccc(Cl)s1
InChIKey: NTCAQXWBPMZBPU-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 286.7, ALogP 0.81, HBA 8, HBD 0, PSA 86.97, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)c(C)c1
InChIKey: FVWKXVMMFHBSNP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.28, ALogP 2.98, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CCOc1ccccc1N1Cc2ccccc2C1
InChIKey: ZHSFHLPWINXFLO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.32, ALogP 3.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIKey: LRBNZMYAKDJZEM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.57, ALogP 3.59, HBA 7, HBD 1, PSA 110.6, QED 0.37
Compound (SMILES): COCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12
InChIKey: LHUHCKDWIGMTPX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.34, ALogP 2.52, HBA 7, HBD 1, PSA 86.98, QED 0.65
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1C#N
InChIKey: IAIXMAGERSFZMA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.37, ALogP 4.83, HBA 5, HBD 0, PSA 82.59, QED 0.53
Compound (SMILES): Cl.Nc1ccc2[nH]c(CN3CCOCC3)nc2c1
InChIKey: MJMHFZKZNHDPOA-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 232.29, ALogP 0.98, HBA 4, HBD 2, PSA 67.17, QED 0.76
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1C
InChIKey: FXVNLVLTVBISMH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.03, ALogP 4.19, HBA 7, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1
InChIKey: PQXNPZRAQXQVDY-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 421.45, ALogP 3.54, HBA 7, HBD 1, PSA 97.8, QED 0.53
Compound (SMILES): CC(Sc1ccc2ccccc2n1)C(=O)O
InChIKey: JLYPYACZXPBHLU-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 233.29, ALogP 2.8, HBA 3, HBD 1, PSA 50.19, QED 0.83