lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc(OC)c1OC
InChIKey: QLWCVBASANWRDZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 498.56, ALogP 3.1, HBA 9, HBD 1, PSA 116.02, QED 0.44
Compound (SMILES): CC1CCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1
InChIKey: WYTQQQWQTMETPB-JXMROGBWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.43, ALogP 4.26, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC1(C)CC(=O)c2c(n[nH]c2Cc2ccccc2)C1
InChIKey: PNIAQTXJVGYYMH-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.33, ALogP 3.16, HBA 2, HBD 1, PSA 45.75, QED 0.89
Compound (SMILES): COc1coc(/C=C/C(=O)O)cc1=O
InChIKey: JBPBZBHBRQKHLA-NSCUHMNNSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 196.16, ALogP 0.75, HBA 4, HBD 1, PSA 76.74, QED 0.72
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4OC)n3N)ccc21
InChIKey: HMOOEJFESNANOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.57, ALogP 4.53, HBA 8, HBD 2, PSA 99.99, QED 0.27
Compound (SMILES): O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIKey: MMXWBDZYPAANKM-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 492.94, ALogP 5.29, HBA 7, HBD 1, PSA 102.41, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(S)nc3ccccc32)cc1
InChIKey: WNUNABZQIBKHFZ-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 297.38, ALogP 3.27, HBA 4, HBD 2, PSA 46.92, QED 0.73
Compound (SMILES): CC1=C(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)OCCO1
InChIKey: YMKHNAIDRPEKBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.45, ALogP 2.88, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CCOc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21
InChIKey: VJMPJKLBNBWRBY-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.41, ALogP 2.52, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): Br.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2
InChIKey: DWSGTFTVBLXELC-RDYJJYPNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.35, ALogP 1.89, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): Cc1c(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: FHALMQCJZITVFD-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 408.85, ALogP 2.92, HBA 6, HBD 1, PSA 76.34, QED 0.67
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1
InChIKey: KTHZVGNXUKGITL-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 415.45, ALogP 4.28, HBA 7, HBD 2, PSA 94.21, QED 0.51
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1c(C)cc(C)n(CC(C)C)c1=O
InChIKey: GGMBSFQBBYRKSF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.45, ALogP 3.26, HBA 4, HBD 0, PSA 56.14, QED 0.86
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2s1
InChIKey: JTQPNHLBFHFLIB-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 437.55, ALogP 4.68, HBA 5, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): CC1(C)CC(=O)c2cc(C(=O)NC3CCSC3=O)c(=O)n(-c3ccccc3)c2C1
InChIKey: RKMHXOAZNJQESU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.5, ALogP 2.75, HBA 6, HBD 1, PSA 85.24, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIKey: ZKDVEBJYJUJUBC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.76, ALogP 2.15, HBA 5, HBD 2, PSA 132.4, QED 0.64
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C\c3ccccc3)CC2)cc1
InChIKey: SMANXXCATUTDDT-DAXSKMNVSA-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 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CCCCN(C)CCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1
InChIKey: AQYUSJVRUBWSQH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.47, ALogP 4.33, HBA 5, HBD 2, PSA 70.13, QED 0.43
Compound (SMILES): CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: PWYVBWJRCHOTRC-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 453.36, ALogP 1.81, HBA 5, HBD 0, PSA 73.82, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: VCWOPMXOSRVSQT-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.23, ALogP 4.7, HBA 4, HBD 1, PSA 68.29, QED 0.63
Compound (SMILES): O=C(c1ccco1)c1nnn(Cc2ccccc2)c1-c1ccccc1
InChIKey: IGQLHOCRKYBEAX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 3.82, HBA 5, HBD 0, PSA 60.92, QED 0.52
Compound (SMILES): Cc1ccccc1C(=O)N(C)Cc1ccccc1
InChIKey: WWGMRQYIAABIDX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.32, ALogP 3.27, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIKey: MZRYCLGJJHTNDL-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.55, ALogP 2.65, HBA 4, HBD 3, PSA 104.37, QED 0.55
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(F)cc2)c([N+](=O)[O-])[nH]1
InChIKey: CDHOPEXNCHBTNT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.3, ALogP 2.74, HBA 5, HBD 1, PSA 88.89, QED 0.4
Compound (SMILES): C=CCN(CC=C)C(=O)Nc1ccc(OCC)cc1
InChIKey: MIUQXLHQCWQQIB-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 260.34, ALogP 3.29, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): N[C@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-GSVOUGTGSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): CC1CCc2nc(/C(C#N)=C/c3cccnc3)sc2C1
InChIKey: HXCQSJZUWYQPSE-MDWZMJQESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.38, ALogP 3.73, HBA 4, HBD 0, PSA 49.57, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C
InChIKey: LSBSTACAUPCYPE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.44, ALogP 2.67, HBA 5, HBD 0, PSA 68.09, QED 0.71
Compound (SMILES): CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccccc1Br
InChIKey: UXAKHQIRYFHHFR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.3, ALogP 4.06, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: BVATZHAEXPQYGE-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 335.83, ALogP 4.09, HBA 4, HBD 1, PSA 53.68, QED 0.84
Compound (SMILES): COc1ccc(Nc2nc3c(C)cccc3cc2C#N)cc1
InChIKey: MJGQEGFZAJPQEE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.34, ALogP 4.17, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: PEAJZESVUGNCIA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.47, ALogP 3.42, HBA 6, HBD 2, PSA 110.53, QED 0.61
Compound (SMILES): Cc1c(C#N)sc(C(N)=O)c1C
InChIKey: OQOIWRFVVMDMOK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 180.23, ALogP 1.34, HBA 3, HBD 1, PSA 66.88, QED 0.71
Compound (SMILES): CCN(CC)CCn1c2ccc(F)cc2c2nc(C)sc21.Cl
InChIKey: ZYNSBNMUROARLQ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  20940 nM (pChEMBL 4.678999900817871)
Descriptors: MW 305.42, ALogP 4.04, HBA 4, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: BYPSWJMJCJBEHG-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 371.48, ALogP 4.36, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12
InChIKey: HKEAFJYKMMKDOR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.38, ALogP 0.39, HBA 9, HBD 6, PSA 160.82, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: SSHNKEATVIAUHV-YCRREMRBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.34, ALogP 3.03, HBA 4, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2Cl)no1
InChIKey: OAGASMVAIXXMJW-MDZDMXLPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.73, ALogP 4.27, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C1CCCCC1
InChIKey: QFOQZAOAMQJGPJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.39, ALogP 3.86, HBA 3, HBD 2, PSA 71.19, QED 0.84
Compound (SMILES): Clc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1
InChIKey: KEXCHHRAUMHICJ-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 348.86, ALogP 4.47, HBA 6, HBD 0, PSA 52.31, QED 0.7
Compound (SMILES): Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccccn1
InChIKey: HWVJXKOBZHVQIQ-XYOKQWHBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 1.67, HBA 4, HBD 2, PSA 76.02, QED 0.65
Compound (SMILES): COc1cccc(C=NNc2nn3cnnc3c3ccccc23)c1O
InChIKey: WDHBIANOOALAIX-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.34, ALogP 2.44, HBA 8, HBD 2, PSA 96.93, QED 0.44
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1
InChIKey: LWVDNUDCNQDWIX-GQCTYLIASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 370.75, ALogP 3.05, HBA 6, HBD 2, PSA 114.3, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1F
InChIKey: CYNYVZNSYDXBKC-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 399.41, ALogP 2.74, HBA 7, HBD 1, PSA 98.48, QED 0.55
Compound (SMILES): CCc1ccc(CNC(=O)CN2CCSc3ccccc32)cc1
InChIKey: NCBLZSYCNVYJSM-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 326.47, ALogP 3.48, HBA 3, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1ccc(N=C(S)N(CCN(C)C)C(C)c2ccco2)cc1C
InChIKey: OGUKWPRZLPGQLV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 345.51, ALogP 4.44, HBA 3, HBD 1, PSA 31.98, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccccc2OC)cc1
InChIKey: FKHLIPZHWJWUCR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.46, ALogP 4.6, HBA 6, HBD 1, PSA 97.66, QED 0.44
Compound (SMILES): O=C(c1cc(Sc2cccc(Cl)c2)nc2ccccc12)N1CCN(c2ccccn2)CC1
InChIKey: DWXLAXSGGDBBLN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.99, ALogP 5.4, HBA 5, HBD 0, PSA 49.33, QED 0.41
Compound (SMILES): COc1cccc(Oc2nc3ncn(Cc4ccccc4)c3c(=O)n2C)c1
InChIKey: DMTOMYPJDYUMLG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.39, ALogP 2.98, HBA 7, HBD 0, PSA 71.17, QED 0.55
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccccc3)cc12
InChIKey: DKISKQNHOKXADD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.47, ALogP 3.96, HBA 7, HBD 0, PSA 106.78, QED 0.42
Compound (SMILES): COCCNC1=NN=C(c2ccc(C)c([N+](=O)[O-])c2)CS1
InChIKey: YMFKSFTZKWDEGN-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 308.36, ALogP 1.95, HBA 7, HBD 1, PSA 89.12, QED 0.51
Compound (SMILES): COC(=O)CNC(=O)CN1C(=O)N(c2cccc(Cl)c2)C(N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C
InChIKey: NRMRHCTVBLZOIE-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 538.39, ALogP 3.55, HBA 6, HBD 3, PSA 131.52, QED 0.28
Compound (SMILES): CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1
InChIKey: QMRODNZBTHEUCG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.42, ALogP 3.49, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)/C(=C/c3ccccc3F)SC2=S)no1
InChIKey: ISTHYLRJMLTTSL-GHXNOFRVSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.42, ALogP 2.96, HBA 6, HBD 1, PSA 75.44, QED 0.65
Compound (SMILES): CCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: NTKDAOHNUXDUDK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.33, ALogP 3.38, HBA 4, HBD 3, PSA 104.53, QED 0.56
Compound (SMILES): CCCC[C@H]1C[C@@H]1[C@@H]1N(P(=O)(c2ccccc2)c2ccccc2)C[C@@](O)(c2ccccc2)CC12CC2
InChIKey: PZIBKTCIWDKBLB-FMQHXAFDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.64, ALogP 6.48, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CCc1nnc(NC(=O)Cn2nc(-c3ccccc3OC)ccc2=O)s1
InChIKey: PDLCUMGBNCGGRQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 371.42, ALogP 1.97, HBA 8, HBD 1, PSA 99, QED 0.71
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCCN(Cc2cccn2-c2cccnc2)C1
InChIKey: STOBCKHXIPHZIY-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 393.46, ALogP 4.11, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1
InChIKey: XGMREZQIMZVAFN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.61, ALogP 6.08, HBA 6, HBD 2, PSA 79.29, QED 0.34
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3o2)cc1OC
InChIKey: KTPSJUBXBDTUKZ-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 366.42, ALogP 3.67, HBA 5, HBD 0, PSA 64.8, QED 0.69
Compound (SMILES): COc1ccccc1Oc1c(C)oc2c(CN(C)C)c(O)ccc2c1=O
InChIKey: PIAPQFQJMRFACE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.39, ALogP 3.67, HBA 6, HBD 1, PSA 72.14, QED 0.75
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(Cc3ccco3)C(C)=C2C(=O)OC)ccc1O
InChIKey: WMPJKOBSSZGJQD-YBEGLDIGSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.4, ALogP 3.26, HBA 6, HBD 1, PSA 89.21, QED 0.61
Compound (SMILES): COc1ccc2cc(CCl)c(Cl)nc2c1
InChIKey: ICHNEESGHIDYMZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.1, ALogP 3.64, HBA 2, HBD 0, PSA 22.12, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1
InChIKey: URNONXRIVMJLPX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.53, ALogP 4.94, HBA 5, HBD 2, PSA 88.52, QED 0.51
Compound (SMILES): COCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: IXZMUPWTVBOXDS-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 378.48, ALogP 3.6, HBA 7, HBD 1, PSA 81.43, QED 0.63
Compound (SMILES): CC1CCc2nc(NC(=O)CN3CCOCC3)sc2C1
InChIKey: QTBUXILHWPVLME-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.41, ALogP 1.54, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): O=C(Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccs1
InChIKey: RLCYVPSVEHBLMQ-UHFFFAOYSA-O
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 522.01, ALogP 5.27, HBA 6, HBD 1, PSA 107, QED 0.31
Compound (SMILES): CCCCCCCCC#CC#CCCCC(=O)O
InChIKey: RPTNONNBJKKVEV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.37, ALogP 4, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Cc1ccc(N)c(N)c1
InChIKey: DGRGLKZMKWPMOH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 122.17, ALogP 1.16, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): CCOC(CNC(=O)c1ccc2nc(N3CCC(C)CC3)sc2c1)OCC
InChIKey: ZFIFBGVDMKEYFQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.54, ALogP 3.66, HBA 6, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): S=C(NCc1cccnc1)Nc1cccc2ccccc12
InChIKey: ONDUHXKSNSZXCS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.39, ALogP 3.72, HBA 2, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): Cc1ccc(CSc2nc(=O)c3c(C)cc(C)nc3n2C2CC2)cc1
InChIKey: LMISVQWBOYPUEH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.48, ALogP 4.34, HBA 5, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(C)c2)NC1=S
InChIKey: SKJLXRJWQHETDB-QINSGFPZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.47, ALogP 3.06, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): Cc1ccccc1OCCn1c(CCNC(=O)C2CCCCC2)nc2ccccc21
InChIKey: BKINXBICAOWKTF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 4.66, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21
InChIKey: VBGDAPQLXGBEJS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.37, ALogP 4.27, HBA 5, HBD 1, PSA 76.98, QED 0.39
Compound (SMILES): CC12CCC(C(N)=O)(c3nc4ccccc4nc31)C2(C)C
InChIKey: UMGZEKHDECVMSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 281.36, ALogP 2.44, HBA 3, HBD 1, PSA 68.87, QED 0.87
Compound (SMILES): Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccc(Br)cc4)C(=O)N23)c1
InChIKey: ZHHBWWNETJODRI-RWJVBYDYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 558.43, ALogP 4.84, HBA 4, HBD 0, PSA 78, QED 0.34
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3CCOc3ccc(C(C)C)cc3)C2=O)cc1
InChIKey: MOPAYGUOPSWAPQ-XIEYBQDHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.56, ALogP 4.92, HBA 5, HBD 1, PSA 80.64, QED 0.37
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2.[I-]
InChIKey: CVWRJQHABQDGRP-NHKWWXMUSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(C2SCC(C(=O)O)N2C(C)=O)cc1OC
InChIKey: JVXRTJGUSUROLQ-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 311.36, ALogP 1.75, HBA 5, HBD 1, PSA 76.07, QED 0.91
Compound (SMILES): O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: BSSWXQFZJMDZJP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.73, ALogP 4.42, HBA 5, HBD 3, PSA 96.3, QED 0.26
Compound (SMILES): COCCN(CCOC)C(S)=Nc1ccccc1Cl
InChIKey: CEGSPFSQXNTJRF-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 302.83, ALogP 2.85, HBA 3, HBD 1, PSA 34.06, QED 0.48
Compound (SMILES): CCOc1ccccc1N1CSC2=C(C#N)C(c3c(OC)ccc4ccccc34)CC(=O)N2C1
InChIKey: KWOIAHOMVVAFQW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.58, ALogP 5.47, HBA 6, HBD 0, PSA 65.8, QED 0.49
Compound (SMILES): Cn1c(C(=O)OC(C(=O)NC2CCCC2)c2cccnc2)cc2sccc21
InChIKey: IAPDTBGWRYTTBA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.47, ALogP 3.59, HBA 6, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): CCN1CCN(CCNC(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1
InChIKey: WNXZERLGVDOBMV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.62, ALogP 2.65, HBA 8, HBD 1, PSA 80.07, QED 0.55
Compound (SMILES): O=C(CS(=O)(=O)Nc1ccc(F)cc1Cl)Nc1ccc(F)cc1Cl
InChIKey: RYZDFVFVSQFSCE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.21, ALogP 3.65, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CCN3CCSCC3)c12
InChIKey: DWDHSAAOHLDDKE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.55, ALogP 3.05, HBA 7, HBD 1, PSA 72.8, QED 0.7
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCc2ccccc2C1
InChIKey: INJHEFDAWOMEAM-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 430.33, ALogP 4.18, HBA 5, HBD 0, PSA 59.23, QED 0.58
Compound (SMILES): O=C(NCCC1=CCCCC1)c1cnc2n(c1=O)CCS2
InChIKey: VPKGEWVSTSFADD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.4, ALogP 1.97, HBA 5, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N3CCCCC3)c1C2
InChIKey: IJTKUJDEZLQTPP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.58, ALogP 4.14, HBA 7, HBD 1, PSA 88.44, QED 0.35