lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: DGSFFYVACCJJGR-PDGQHHTCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
Measurement: IC50 = 6832 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.38, ALogP 3.43, HBA 4, HBD 1, PSA 59.28, QED 0.75
Compound (SMILES): CCN(CCO)c1ccc(NC(S)=Nc2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIKey: HRMZQOUJHFNTJQ-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 422.58, ALogP 2.78, HBA 5, HBD 3, PSA 85.24, QED 0.35
Compound (SMILES): CCCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIKey: KOROJKBANUBTJZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.48, ALogP 4.21, HBA 6, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): C=CCn1c(NCc2ccccc2)nc2ccccc21
InChIKey: BZMBVNMNCUWJIP-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 263.34, ALogP 3.83, HBA 3, HBD 1, PSA 29.85, QED 0.71
Compound (SMILES): CCS(=O)(=O)N1CCC[C@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@@H]21
InChIKey: UMGBFFAJXFXOIL-SNRMKQJTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.51, ALogP 2.43, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CC(=O)OC1CC(O)C(C)(C)C2CC(OC(C)=O)[C@]3(C)C(CC[C@@]4(C)C(c5ccoc5)OC(=O)C5OC534)[C@]12C
InChIKey: PDKGFQJSCXMICA-WXYKYAMFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 544.64, ALogP 4.12, HBA 9, HBD 1, PSA 124.8, QED 0.34
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: YAFDEWQUILBWAG-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 474.54, ALogP 3.21, HBA 7, HBD 1, PSA 107.31, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)N2C(=O)c3cccc(N)c3C2=O)cc(OC)c1OC
InChIKey: IATPLCFUUFVFTE-BQYQJAHWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.37, ALogP 2.13, HBA 7, HBD 1, PSA 108.16, QED 0.48
Compound (SMILES): CCCCSCc1nc2nc(Cl)c(Cl)nc2[nH]1
InChIKey: BYEDVHQRAJNRIW-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 291.21, ALogP 3.69, HBA 4, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): CCCN1C(=O)/C(=C\C=C2/C=CN(CC)c3ccccc32)SC1=S
InChIKey: RWSCJXNIPLBNBL-QWGLIZDWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.52, ALogP 4.58, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: VCQWDYKZRKWDIA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.11, ALogP 3.38, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): O=C(CSc1ccc(F)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: KFTZZLDBWQGNMI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.52, ALogP 4.93, HBA 4, HBD 0, PSA 33.2, QED 0.6
Compound (SMILES): Cc1c(Cl)cccc1Nc1c([N+](=O)[O-])nn(-c2ccccc2)[n+]1[O-]
InChIKey: BMGYGAGPHPSLEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.75, ALogP 3.12, HBA 6, HBD 1, PSA 99.93, QED 0.34
Compound (SMILES): COc1ccc(-c2ccoc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: WYRUCDCEDBQBNX-XQHQYKGYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.52, ALogP 5.87, HBA 3, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: YMCKRQQOVMNUHN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.62, ALogP 4.35, HBA 6, HBD 1, PSA 65.48, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)C=CC3=O)c2)cc1
InChIKey: ACSISLCYYDRVIM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 340.77, ALogP 3.33, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(OC)c(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)c1
InChIKey: KGQJLAIHMDJSIK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.45, ALogP 3.03, HBA 8, HBD 1, PSA 73.67, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccccc3)n2)cc1
InChIKey: BNODEAJLGSARQN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.51, ALogP 2.79, HBA 8, HBD 2, PSA 128.1, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)CC1
InChIKey: FPIFIFVQRYPQHA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.04, ALogP 3.5, HBA 8, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): O=c1nc(Nc2cccc(Cl)c2)oc2cc(Cl)oc(=O)c12
InChIKey: YBBCXMKGFBMRLJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.11, ALogP 3.19, HBA 6, HBD 1, PSA 85.34, QED 0.78
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(Cl)c(C(F)(F)F)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MKTQXJWTFMHXRG-UADVTRIOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 694.15, ALogP 6.49, HBA 6, HBD 0, PSA 81.08, QED 0.2
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c(sc4ccccc43)c2=O)cc1
InChIKey: YKSDHBFUENNGJF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.57, ALogP 4.91, HBA 7, HBD 1, PSA 77.13, QED 0.29
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: MUTYXMBDDZHSDQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.26, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: AEKDHPBYUMXAPF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.54, ALogP 1.58, HBA 6, HBD 2, PSA 97.13, QED 0.7
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1
InChIKey: CRYANKNOHVGTIP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.94, ALogP 2.28, HBA 7, HBD 0, PSA 92.7, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccc(/C=C3\SC(=O)NC3=O)c2)cc1
InChIKey: YSNNNZKTTMCRLF-ZROIWOOFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2365 nM (pChEMBL 5.630000114440918)
Descriptors: MW 360.42, ALogP 2.32, HBA 5, HBD 2, PSA 106.33, QED 0.82
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2nn1CC
InChIKey: MQTYECCKJMFZKP-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.39, ALogP 4.28, HBA 5, HBD 1, PSA 65.38, QED 0.63
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCc1cccs1
InChIKey: PCEZBJKDSDBHSH-XYOKQWHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.35, ALogP 1.59, HBA 6, HBD 2, PSA 91.65, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)c2c(O)ccc(C(=O)c3ccccc3)c12
InChIKey: KFXUIMHIDKSHLH-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 382.42, ALogP 5.02, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1
InChIKey: XTPOZVLRZZIEBW-ADOMEBDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.41, ALogP -0.33, HBA 10, HBD 5, PSA 151.57, QED 0.36
Compound (SMILES): CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4ccc(Cl)s4)c3)nn2)CC1
InChIKey: SOZWOIMYVDNGKS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449, ALogP 4.9, HBA 6, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): COc1ccc2c(-c3ccccc3)cc(SCC(=O)N(C)C)nc2c1
InChIKey: WJTRLITUFVXRQH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.46, ALogP 4.09, HBA 4, HBD 0, PSA 42.43, QED 0.65
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccccc1
InChIKey: AIXVTOVHLSCCHX-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 322.82, ALogP 5.42, HBA 3, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): CCOc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1
InChIKey: KQJWIOAXHOAHCN-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 368.49, ALogP 4.79, HBA 6, HBD 2, PSA 68.86, QED 0.51
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)Nc1ccc(Cl)cc1
InChIKey: QDGQTXBPNSQZQV-OWBHPGMISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.83, ALogP 4.47, HBA 4, HBD 1, PSA 69.27, QED 0.65
Compound (SMILES): S=c1nc(C23CC4CC(CC(C4)C2)C3)nc2sccn12
InChIKey: WGXOMZOBLHHMHZ-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 303.46, ALogP 3.99, HBA 5, HBD 0, PSA 30.19, QED 0.75
Compound (SMILES): C=C1c2cccc(OC)c2O[C@H](C(=O)OCC)[C@@H]1CCCCCC
InChIKey: PQTCOKKPSBNHHU-APWZRJJASA-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 332.44, ALogP 4.62, HBA 4, HBD 0, PSA 44.76, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FMBUZPGJJBXISO-VQSQZBBWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 601.7, ALogP 2.65, HBA 8, HBD 2, PSA 121.54, QED 0.36
Compound (SMILES): COc1cccc(Nc2nc3cc(OC)ccc3cc2C#N)c1
InChIKey: FALPIUAALRVQIS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.34, ALogP 3.87, HBA 5, HBD 1, PSA 67.17, QED 0.79
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1cnccn1
InChIKey: WIYVPLMTDSOTHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.53, ALogP 2.24, HBA 6, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Br)cc1
InChIKey: BDCWLBSUEWRGBS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.34, ALogP 4.72, HBA 7, HBD 0, PSA 73.81, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3ccccc3o2)cc1
InChIKey: VYDIGHPOFMPCJD-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 251.28, ALogP 4.06, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccccc3)CC2)cc1
InChIKey: XWEXYYHQOVLAEB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.58, ALogP 2.17, HBA 4, HBD 2, PSA 81.75, QED 0.66
Compound (SMILES): O=C1c2ccccc2SCC12COC(c1cccc(C(F)(F)F)c1)OC2
InChIKey: RKUTZMOUEHOTGF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.39, ALogP 4.73, HBA 4, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): Cc1cccc(CSc2ccc3nnc(-c4ccccn4)n3n2)c1
InChIKey: DRZQTLCECIQNBK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 333.42, ALogP 3.79, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1
InChIKey: WGVDZIQTPGVFGG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.82, ALogP 4.87, HBA 3, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): CCCCN1C(=O)C2Cc3c([nH]c4ccccc34)CN2C1=S
InChIKey: DIMYFVJBNJDTGT-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 313.43, ALogP 2.82, HBA 2, HBD 1, PSA 39.34, QED 0.89
Compound (SMILES): CCC1=NNc2cccc3c(OC)ccc1c23
InChIKey: OSHYRZXUHGNKMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 3.39, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): Sc1n[nH]c(-c2ccccc2Br)n1
InChIKey: SVLYSRWJOIGDAY-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 256.13, ALogP 2.52, HBA 3, HBD 2, PSA 41.57, QED 0.77
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)s1
InChIKey: CGMLZKYUYHXVSI-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 340.43, ALogP 3.73, HBA 6, HBD 2, PSA 87.72, QED 0.74
Compound (SMILES): [Na+].[Na+].[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]
InChIKey: FNYZFZRGBBCWBI-UHFFFAOYSA-L
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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: MYUBFGDENWXBAM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 384.46, ALogP 4.34, HBA 5, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: ACGDRRDSLODENT-CWBXHPNXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 457.49, ALogP 2.83, HBA 7, HBD 0, PSA 96.35, QED 0.3
Compound (SMILES): COc1cc2c(cc1NC(=O)CSCC(=O)O)oc1ccccc12
InChIKey: AFTTXACKMMNELW-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 345.38, ALogP 3.35, HBA 5, HBD 2, PSA 88.77, QED 0.71
Compound (SMILES): COc1ccccc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: SSFDSTXQTAPERF-PKNBQFBNSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.32, ALogP 4.12, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)cc1C
InChIKey: RGUGPYBGFLDYNY-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 = 10099 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.53, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: IKJTZKNHFLIDBB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.59, ALogP 3.67, HBA 9, HBD 0, PSA 62.97, QED 0.47
Compound (SMILES): COC(=O)c1ccc(CSc2cc(C)c3ccccc3n2)o1
InChIKey: QKTQJRJQYUPDPT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 4.22, HBA 5, HBD 0, PSA 52.33, QED 0.53
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: WECIZJXZKLDXGM-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.5, ALogP 2.44, HBA 8, HBD 1, PSA 83.2, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: PXFPHYKTIIVKCW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.44, ALogP 5.44, HBA 3, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc(OC)c1OC
InChIKey: LYUOFPHCCSWVLQ-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 500.31, ALogP 5.04, HBA 8, HBD 1, PSA 108.85, QED 0.38
Compound (SMILES): COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccc(Br)cc3)n2)cc1.O=C(O)C(=O)O
InChIKey: RQBAHTOZTOZSNG-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 474.42, ALogP 5.18, HBA 5, HBD 0, PSA 45.67, QED 0.45
Compound (SMILES): Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1
InChIKey: MUMLJJBCDLNKTP-LCYFTJDESA-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 240.33, ALogP 4.03, HBA 3, HBD 1, PSA 35.82, QED 0.82
Compound (SMILES): Cn1cccc1CC(=O)NNC(=S)NC(=O)c1ccc(F)cc1
InChIKey: IJIJQMINDXDPNE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.38, ALogP 1.04, HBA 4, HBD 3, PSA 75.16, QED 0.58
Compound (SMILES): O=c1c(Cl)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: IOARIYKAASODPP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.64, ALogP 4.88, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1F)c1cccnc1
InChIKey: MGALASWABIJHBB-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 318.33, ALogP 1.17, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(c3cccc(C#N)c3)C=C2C1=O
InChIKey: NUXWIIYMPHHCBM-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.46, ALogP 2.89, HBA 8, HBD 0, PSA 113.77, QED 0.48
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)CN)cccc3nc2-1.Cl
InChIKey: LYLOFHMTQZERLJ-FTBISJDPSA-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 420.43, ALogP 0.98, HBA 8, HBD 3, PSA 136.54, QED 0.42
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NATPEGQTQIDEOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.34, ALogP 2.49, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1CO[C@H](C(F)(F)F)O[C@@H]1c1ccccc1O
InChIKey: ZWAVGFSZMACJHA-PMNBYGLBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.36, ALogP 4.19, HBA 4, HBD 2, PSA 75.99, QED 0.55
Compound (SMILES): O=C(O)CCCCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccsc2c1=O
InChIKey: IXLKDVXAFJSTNQ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.52, ALogP 3.49, HBA 9, HBD 3, PSA 129.72, QED 0.14
Compound (SMILES): COC(=O)C1CSc2nc(O)sc2C1c1ccccc1
InChIKey: JRPDWMDOCJKOFA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.4, ALogP 2.88, HBA 6, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): CC(C)C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: VRHNANJHHIYHQJ-GXDHUFHOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.44, ALogP 3.4, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1
InChIKey: FHNDMCFHJROFJM-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 434.54, ALogP 2.83, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): CC(C)COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: LFMPMDRETAJZCQ-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 324.33, ALogP 2.98, HBA 5, HBD 1, PSA 80.67, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)C2=O)cc1
InChIKey: LEXAKXVYFRRTCR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 515.52, ALogP 3.96, HBA 7, HBD 1, PSA 114.48, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(Br)cc2)c(S(=O)(=O)c2ccccc2)s1
InChIKey: HZCMSNQOGYUVRR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 395.3, ALogP 3.99, HBA 5, HBD 1, PSA 73.05, QED 0.73
Compound (SMILES): O=C(Nc1nc(=O)c2ccccc2s1)c1ccc(Cl)cc1
InChIKey: CQASXSIEHUPIOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 316.77, ALogP 3.56, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-PMERELPUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): Sc1nnc(C2CC2)n1Cc1ccco1
InChIKey: YXIWUVAHHVRXPH-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 3761 nM (pChEMBL 5.420000076293945)
Descriptors: MW 221.28, ALogP 2.09, HBA 5, HBD 1, PSA 43.85, QED 0.81
Compound (SMILES): Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1
InChIKey: DNLKOEUEKMHMGC-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 393.46, ALogP 4.58, HBA 6, HBD 0, PSA 61.44, QED 0.36
Compound (SMILES): COc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccs2)cc1
InChIKey: MNGCYDLCKBXSBD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.47, ALogP 4.68, HBA 6, HBD 0, PSA 45.14, QED 0.65
Compound (SMILES): Br.O=S(=O)(c1ccc(C2=CSC3=NCCN23)cc1)N1CCOCC1
InChIKey: RVMJHZOGHCIWPU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.45, ALogP 1.42, HBA 6, HBD 0, PSA 62.21, QED 0.82
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: PUKZVKFQQZQVDJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.44, ALogP 3.29, HBA 8, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccccn2)CC1
InChIKey: YNOUQZZWJSYAOA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.52, ALogP 3.96, HBA 6, HBD 0, PSA 54.26, QED 0.51
Compound (SMILES): COc1ccc(-n2ncc3c(NC(C)C)ncnc32)cc1
InChIKey: ZJGIFPHYFDBBPO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.34, ALogP 2.64, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C
InChIKey: WRFNFMUNJVHPGT-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.54, ALogP 3.51, HBA 10, HBD 2, PSA 135.27, QED 0.22
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: XUMNXDVKFUMTSM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.33, ALogP 2.3, HBA 5, HBD 1, PSA 64.86, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1
InChIKey: SJRUGQQDSSINLA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 545.64, ALogP 2.55, HBA 7, HBD 1, PSA 122.32, QED 0.44