lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: RSHYHVILOTWLLY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.46, ALogP 4.77, HBA 2, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CCOc1ccccc1Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)s1
InChIKey: SCXIZLRKDRTKQG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 560.73, ALogP 4.66, HBA 10, HBD 3, PSA 134.67, QED 0.3
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C\NCc2ccc3c(c2)OCO3)C1=O
InChIKey: SYLWCCOTPNCJBV-JLHYYAGUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.37, ALogP 1.68, HBA 7, HBD 2, PSA 106.2, QED 0.59
Compound (SMILES): CCC(C)(C)N1CC(=O)N(Cc2ccccc2)C(c2ccc(OC)cc2)C1=O
InChIKey: FHELSWDWKFGFTP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.49, ALogP 3.8, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1ccc(C)o1
InChIKey: HMBRZJREPPSCPJ-JXMROGBWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.24, ALogP 1.8, HBA 3, HBD 1, PSA 66.03, QED 0.47
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIKey: RISIMLRLERYFHX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.51, ALogP 2.82, HBA 8, HBD 1, PSA 95.92, QED 0.61
Compound (SMILES): CC(C)(C)c1csc(NC(=O)Nc2ccccc2)n1
InChIKey: NGTNSIGGMGZQOJ-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 275.38, ALogP 4.08, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc3cccnc3s2)cc1NS(C)(=O)=O
InChIKey: BAFVOOPLZQKPDK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.41, ALogP 3.04, HBA 5, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)Cn3cccc3C(=O)c3ccccc3)CC2)c1C
InChIKey: WAWQQSFPVMZFGI-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 444.58, ALogP 3.27, HBA 5, HBD 1, PSA 57.58, QED 0.54
Compound (SMILES): CCCC/C=C/C(NC(=O)Oc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: LHLXXPZNGGZUDT-RIYZIHGNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.41, ALogP 6.28, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1
InChIKey: GOGCMGTXGBSALS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.76, ALogP 2.28, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc(Br)c3)CC2)cc1
InChIKey: GNOUGGXQVWJNGT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 489.37, ALogP 1.97, HBA 5, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(S(=O)(=O)C(C)C)cc2)cc1
InChIKey: JVICRSPJWUOZFJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.54, ALogP 3.08, HBA 6, HBD 0, PSA 94.58, QED 0.6
Compound (SMILES): O=C(NCCNC(=O)c1cnccn1)c1ccc(Cl)cc1
InChIKey: IKFKWTBKFOMDPF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.74, ALogP 1.29, HBA 4, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): CC1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1
InChIKey: BNILDNQGLCOHLV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 219.2, ALogP 1.71, HBA 4, HBD 0, PSA 75.81, QED 0.56
Compound (SMILES): CNC(=O)c1[nH]cnc1C(=O)Nc1ccccn1
InChIKey: XLFKYWMASYJTHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.24, ALogP 0.42, HBA 4, HBD 3, PSA 99.77, QED 0.73
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1C
InChIKey: ITBCMTQLZOELKS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.59, ALogP 4.29, HBA 8, HBD 1, PSA 83.48, QED 0.46
Compound (SMILES): CC(=O)N1Cc2ccccc2C(C)CC12CCCC2
InChIKey: ALBZBWWWGPJPCB-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 257.38, ALogP 3.86, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=c1cccccc1NN=C1CCCCCC1
InChIKey: YGYAZUKPUIWLCE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 230.31, ALogP 3.17, HBA 3, HBD 1, PSA 41.46, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)Cn2ncc3ccccc32)cc1
InChIKey: KOWMLEAJRJLCFB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.34, ALogP 3.07, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCN2CCOCC2)cc1
InChIKey: DLEGPSPPKVGKQC-PGMHBOJBSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.48, ALogP 1.82, HBA 7, HBD 2, PSA 123.04, QED 0.34
Compound (SMILES): Cc1cnc(CNc2nc(-c3ccoc3)nc3ccccc23)cn1
InChIKey: LYNUOVZJAPOJPE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.35, ALogP 3.6, HBA 6, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): CC1CCN(C(=O)C(C)Cl)CC1
InChIKey: RFQDAOADCODWCR-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 189.69, ALogP 1.87, HBA 1, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: AWGHDSKTBREAQP-GOSISDBHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.43, ALogP 4.05, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): O=C(OC(C(=O)NC1CCCC1)c1ccncc1)C1=Cc2ccccc2OC1
InChIKey: UZIDLNJNTOCCGQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.43, ALogP 3.2, HBA 5, HBD 1, PSA 77.52, QED 0.81
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnn(-c5ccccc5)c4N)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: UKWBMXHWPGBTDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 621.66, ALogP 5.12, HBA 8, HBD 3, PSA 117.75, QED 0.24
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc12
InChIKey: WNIUAMDYECDYGY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 388.45, ALogP 3.49, HBA 5, HBD 1, PSA 86.09, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1F)c1ccccc1
InChIKey: WKOCQJPQPAGMCM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.4, ALogP 2.08, HBA 3, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): COc1ccc(OC)c(C(=O)c2ccccn2)c1
InChIKey: UTUZWWABOJAYHY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 243.26, ALogP 2.33, HBA 4, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1
InChIKey: FITNDLRCSOWEMX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.44, ALogP 3.01, HBA 7, HBD 1, PSA 110.97, QED 0.59
Compound (SMILES): CC1(C)CC(=O)C(Sc2ccccc2)=C(O)C1
InChIKey: JPJUFVNCHVWWSO-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 248.35, ALogP 3.94, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c(C)c1
InChIKey: LRDGJFYCSKLUDP-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 397.44, ALogP 3.29, HBA 6, HBD 1, PSA 85.57, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)Nc2cccc(Br)c2)CC1
InChIKey: LSZBFXZEFBVEHO-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 361.26, ALogP 2.06, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(O)c1ccc(-c2ccccn2)s1
InChIKey: HQULGJDHOPDURG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.24, ALogP 2.51, HBA 3, HBD 1, PSA 50.19, QED 0.82
Compound (SMILES): O=C(Nc1nccs1)c1ccc2c(c1)OCO2
InChIKey: VYIAGACEPAYPHN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 248.26, ALogP 2.12, HBA 5, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CCC(C(=O)Nc1ccc(C)cc1)c1ccccc1
InChIKey: AQCRFYZUUVTQLB-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 253.34, ALogP 4.13, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2
InChIKey: VLUGKIVWCFYLBR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.35, ALogP 2.5, HBA 5, HBD 1, PSA 60.03, QED 0.94
Compound (SMILES): COC(CNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12)OC
InChIKey: FTVJNPIOPFNKML-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 2.89, HBA 8, HBD 1, PSA 86.23, QED 0.62
Compound (SMILES): O=C(NC1=NCCS1)c1cccc(OC(F)F)c1
InChIKey: SXIIWLMZXIGPJU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 272.28, ALogP 2.12, HBA 4, HBD 1, PSA 50.69, QED 0.92
Compound (SMILES): CCc1ccc(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)cc1
InChIKey: QKDGNFWBYBORRV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.4, ALogP 3.34, HBA 8, HBD 1, PSA 77.75, QED 0.6
Compound (SMILES): Cc1cccc(Oc2ncnc3onc(C)c23)c1C
InChIKey: IBFPMSBWKZVSCL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.28, ALogP 3.34, HBA 5, HBD 0, PSA 61.04, QED 0.7
Compound (SMILES): NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc21
InChIKey: DRALZJPAMMJDDJ-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 340.34, ALogP 0.68, HBA 5, HBD 3, PSA 120.93, QED 0.69
Compound (SMILES): CCc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCCC4)c(F)cc3c2=O)cc1
InChIKey: OEAZJRHSRUCJAR-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 414.5, ALogP 3.67, HBA 5, HBD 0, PSA 59.38, QED 0.65
Compound (SMILES): COc1cc(OC)c(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1Cl
InChIKey: FPIJGQYIKXQHHG-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 486.98, ALogP 5.21, HBA 6, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccc2nsnc12)c1ccccc1
InChIKey: LJKBZEILYCVLOT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.36, ALogP 2.49, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1
InChIKey: ZCBDWNADSHNQNG-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 385.53, ALogP 3.98, HBA 4, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): CN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1
InChIKey: MCBNORAPEVEBDA-CSKARUKUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 537.59, ALogP 2.51, HBA 9, HBD 0, PSA 117.03, QED 0.33
Compound (SMILES): Cc1ccc(N=C(S)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: DVQCCUBEFBZQKH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 349.48, ALogP 2.66, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(C)cc2)C1
InChIKey: YVUOEAPSGLNESS-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.47, ALogP 1.72, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1
InChIKey: CUCGYEQXXYXEJV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.54, ALogP 2.64, HBA 6, HBD 3, PSA 126.59, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cnc(Nc2ccc(OC)cc2)c2ccccc12
InChIKey: NWCMFPTYGUPDGL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.46, ALogP 5.03, HBA 6, HBD 2, PSA 89.55, QED 0.42
Compound (SMILES): CCOP(=O)(OCC)C1(O)C(=O)Nc2ccc(Br)cc21
InChIKey: JAKUQHVGXURMGL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 364.13, ALogP 2.81, HBA 5, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1F
InChIKey: VYRXVECPQYHHNX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.31, ALogP 1.85, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): CNc1nnc(-c2ccc(N(C)C)cc2)s1
InChIKey: RAZDXJFATYJLQG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.33, ALogP 2.31, HBA 5, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: RJAQXQMPWGONEG-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 457.96, ALogP 1.75, HBA 5, HBD 2, PSA 112.65, QED 0.64
Compound (SMILES): Cn1nccc1C(=O)Nc1ccccc1C(=O)O
InChIKey: QCSHYNRFKADQFN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.24, ALogP 1.37, HBA 4, HBD 2, PSA 84.22, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: TUGMKUZLERLTAR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.43, ALogP -0.23, HBA 7, HBD 2, PSA 152.94, QED 0.37
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)n1
InChIKey: LMBILQUDBWRRPC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.8, ALogP 2.14, HBA 6, HBD 2, PSA 84.73, QED 0.69
Compound (SMILES): CC(C)NCC(O)c1ccc(N)c(C#N)c1
InChIKey: BUXRLJCGHZZYNE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 219.29, ALogP 1.17, HBA 4, HBD 3, PSA 82.07, QED 0.66
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: XNCVJPHSIXJKAI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 459.56, ALogP 5.3, HBA 7, HBD 2, PSA 96.87, QED 0.36
Compound (SMILES): O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCOCC1
InChIKey: VXTKTJZUAMCAKX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.35, ALogP 1.38, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): COC(=O)C1CSC(C)(C)C(=O)N1
InChIKey: WDOAZFWCCYKHLM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 203.26, ALogP 0.17, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCCCCC1
InChIKey: YUFQDZPPZGYQKQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 252.74, ALogP 3.75, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COc1ccc(CN2C(=O)CSC2c2ccccn2)cc1
InChIKey: UEUCSBQSAFAKDS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.38, ALogP 2.86, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: WTZHDRHPQXYAKQ-RBXALEHYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 594.68, ALogP 2.61, HBA 11, HBD 1, PSA 155.89, QED 0.08
Compound (SMILES): CCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BCWAESBWZTVYMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.46, ALogP 1.92, HBA 8, HBD 0, PSA 74.71, QED 0.63
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2ncccn2)CC1
InChIKey: ATFGGEHVXFFJLP-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 340.38, ALogP 2.1, HBA 6, HBD 1, PSA 76.58, QED 0.92
Compound (SMILES): N=C(N)SCc1cccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: GMHJYNAZNWGOAK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.38, ALogP 3.59, HBA 4, HBD 2, PSA 80.08, QED 0.57
Compound (SMILES): O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccon1
InChIKey: VHDWLJGVPWNNIJ-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 335.32, ALogP 2.45, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CSC3)c(C)c1
InChIKey: BROXJVIXYOWOJZ-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 329.47, ALogP 4.22, HBA 4, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: XLFFPYZXEHNQMD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 1.78, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1nc2cc(N3CCCCC3)c(NC(=O)c3ccncc3)cc2c(=O)n1Cc1ccccc1
InChIKey: URPOFCCSKAJLEG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.55, ALogP 4.39, HBA 6, HBD 1, PSA 80.12, QED 0.48
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)COc3ccccc3F)nc2s1
InChIKey: QKEOIWUSXVBAQJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.4, ALogP 2.54, HBA 8, HBD 0, PSA 82.79, QED 0.61
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc3cc4ccc(C)cc4nc3s2)c1
InChIKey: UJPWETCPYBOXON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.46, ALogP 5.19, HBA 5, HBD 1, PSA 68.29, QED 0.49
Compound (SMILES): COC(=O)c1ccc(C)c(-n2c(C)cc(C=O)c2C)c1
InChIKey: KZXQAAPFOWYLMH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 271.32, ALogP 3, HBA 4, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): CCN1CCN(C(c2ccccc2)c2sc3nc(C)nn3c2O)CC1
InChIKey: NDIDXLQYNPLUHV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.48, ALogP 2.53, HBA 7, HBD 1, PSA 56.9, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1
InChIKey: GVBWJHDMAWXNLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.5, ALogP 3.7, HBA 6, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2cccc(Cl)c2Cl)n1
InChIKey: YNBXFDKKWNTDBO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.56, ALogP 3.63, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1
InChIKey: GIDRZGAWXUKXKT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.32, ALogP 4.01, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)no2)c1
InChIKey: IJUSSEFVNUCAMI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.32, ALogP 5.16, HBA 7, HBD 1, PSA 91.41, QED 0.4
Compound (SMILES): CCCN(CCC)c1nc(Cl)nc(NCCN2CCOCC2)n1
InChIKey: XIFOMDGKXWMWAT-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 342.88, ALogP 1.9, HBA 7, HBD 1, PSA 66.41, QED 0.73
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LFECWFYBGZOMON-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.93, ALogP 4.16, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1
InChIKey: JYUOKRZCDSAIGN-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 424.93, ALogP 4.51, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): CCc1c(O)nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C)nc1O
InChIKey: WQLAGMMDTNEVTH-NSHDSACASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.5, ALogP 2.71, HBA 8, HBD 2, PSA 105.01, QED 0.54
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Oc2ccccc2F)sc(C(C)=O)c1C
InChIKey: LUMAQQUZTPCNQV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.44, ALogP 3.98, HBA 6, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)cc1
InChIKey: QOSIFTJTSFNDSR-LRQDMMFDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.68, ALogP 7.02, HBA 6, HBD 0, PSA 58.51, QED 0.14
Compound (SMILES): CC(OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(N)=O
InChIKey: OOYUHQYLVSJDSD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.31, ALogP 2.53, HBA 5, HBD 1, PSA 95.42, QED 0.75
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: MRFCCGDBEJIXFA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.26, ALogP 2.21, HBA 5, HBD 1, PSA 84.3, QED 0.81
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2cccc3ccccc23)ccc1O
InChIKey: XAABHYRVSYKXSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.36, ALogP 3.04, HBA 4, HBD 3, PSA 103.7, QED 0.63
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(F)c(F)c1)NCCCn1ccnc1
InChIKey: XPXSPLIDBCKZNA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.42, ALogP 1.06, HBA 5, HBD 2, PSA 79.26, QED 0.66
Compound (SMILES): COc1ccc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc1OC
InChIKey: JGSRJYYYASWBLQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.91, ALogP 3.85, HBA 4, HBD 0, PSA 24.94, QED 0.75