lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(C2CCN(C(=O)COc3ccc(Cl)cc3)CC2)CC(C)O1.O=C(O)C(=O)O
InChIKey: BYLVFPPMPQJHNP-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 366.89, ALogP 2.82, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): COc1ccc(-n2cc(C#N)c(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: LZTYSYXIXUIICB-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 351.34, ALogP 2.07, HBA 6, HBD 0, PSA 77.02, QED 0.72
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCCCN1CCOCC1
InChIKey: YQUTYJMYLVGWMN-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 302.33, ALogP 1.94, HBA 7, HBD 1, PSA 87.46, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1
InChIKey: KIKDANFNSVWSHO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.47, ALogP 2.11, HBA 7, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): CC(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: WVVDSYIOKBYXMN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.33, ALogP 2.64, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): Cn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: HUVBBOPMQHAWPE-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 251.29, ALogP 2.83, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CC(c1ccc(Cl)cc1)n1c(S)nnc1-c1ccc2ccccc2n1
InChIKey: BCVLSNDPGDOOHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.88, ALogP 5.04, HBA 5, HBD 1, PSA 43.6, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1
InChIKey: HLHLUTRUEDIUQY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.54, ALogP 3.09, HBA 7, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc1OC
InChIKey: GJZRYLIDOYMMKF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.32, ALogP 3.26, HBA 6, HBD 2, PSA 85.61, QED 0.86
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NC(C)C)o2)cc1
InChIKey: NORBGSUDIXHISF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 3.4, HBA 4, HBD 1, PSA 60.7, QED 0.85
Compound (SMILES): COc1cc(C)ccc1OCc1cc(C(=O)N(C)CCCN2CCOCC2)no1
InChIKey: RCKWBMILMBYWKU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.48, ALogP 2.36, HBA 7, HBD 0, PSA 77.27, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(C)cc2)cc1
InChIKey: RBBRARUOJXIYLC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.38, ALogP 6.07, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): CCN1CCCC1CNC(=O)CN1C(=O)COc2ccc(C)cc21
InChIKey: SJUDUXAHWIDCRO-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 331.42, ALogP 1.32, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): O=C(CSc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12)N1CCCCCC1
InChIKey: VRERRRRVEGQDFG-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 425.56, ALogP 3.65, HBA 7, HBD 0, PSA 72.5, QED 0.6
Compound (SMILES): COC(=O)C(C)Sc1ccc2nnc(-c3ccccc3)n2n1
InChIKey: QNMJCKHWZZLQRN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.37, ALogP 2.44, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CCN(CC)CCN(Cc1cc2cccc(C)c2nc1O)C(S)=Nc1ccccc1
InChIKey: DIPHLGIRTBNTPO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.6, ALogP 5.01, HBA 4, HBD 2, PSA 51.96, QED 0.3
Compound (SMILES): Cc1ccc(SCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GGHOFJIMHMKOOT-IZZDOVSWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.42, ALogP 3.82, HBA 4, HBD 1, PSA 72.24, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: VIAWHYXQSZXOIN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 2.27, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): N=C(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: MRLJNOVOXJRVDJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.31, ALogP 4.03, HBA 3, HBD 2, PSA 70.02, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1
InChIKey: ZLCYTEYQQQOMJD-DEDYPNTBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.47, ALogP 4.03, HBA 7, HBD 2, PSA 129.03, QED 0.27
Compound (SMILES): O=C(NCCCN1CCCC1)c1cccc(N2CCCC2=O)c1
InChIKey: DJJZXCFGYUQBPP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.42, ALogP 2.03, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCN(CC)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIKey: ZYFUZXMIUZMRMS-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 357.5, ALogP 4.32, HBA 5, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): CCOc1ccccc1NC(=O)CN1CCCCCC1.Cl
InChIKey: SQKNKKNDXUWSMT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.38, ALogP 2.9, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(C)(C)N1C(=O)c2ccc(C(=O)NNC(=O)c3ccccc3)cc2C1=O
InChIKey: WWAFBWHBDHZGJR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.39, ALogP 2.16, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nnc(NC(=O)Cc3ccc(OC)cc3)o2)cc1
InChIKey: CYCMOGQCHVEALQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 353.38, ALogP 3.33, HBA 6, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)ccc1O
InChIKey: DJRZIPLCKFJXHA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.54, ALogP 2.8, HBA 7, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1
InChIKey: YYPIXZMSBXDHKL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 404.47, ALogP 4.37, HBA 7, HBD 1, PSA 122.91, QED 0.73
Compound (SMILES): CN(C)c1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: SMGZHERDUIIRJZ-MDZDMXLPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.49, ALogP 2.57, HBA 5, HBD 0, PSA 70.83, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: HDOYMMIUGNIHII-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.85, ALogP 4.35, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: MXISODGGJKNSQD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.4, ALogP 1.94, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): Cc1ccc(COC(=O)c2ccc3ccccc3n2)cc1
InChIKey: QHADRABYZYTIBH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.32, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): CC1CC(C)CN(C(=O)c2cc(-c3ccccn3)nc3ccccc23)C1
InChIKey: QGWSBWXVCRPTJL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.45, ALogP 4.41, HBA 3, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): Cl.O=C(NCCCn1ccnc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: DAAGKQUHFREDNY-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 371.44, ALogP 2.99, HBA 6, HBD 1, PSA 93.3, QED 0.46
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1
InChIKey: AMNSTBWPBHSZPR-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 359.81, ALogP 3.23, HBA 5, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): CC(=O)NC1C(=O)N=C(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)NC1=O
InChIKey: GEMYSNLUBNJLMH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 447.54, ALogP 1.47, HBA 7, HBD 3, PSA 140.52, QED 0.6
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1Cl
InChIKey: BIBRGNMMVSMOLC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.27, ALogP 3.9, HBA 6, HBD 1, PSA 85.36, QED 0.56
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1
InChIKey: MUTNBANEJCEGOY-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 395.44, ALogP 4.13, HBA 6, HBD 1, PSA 79.98, QED 0.64
Compound (SMILES): CC1CN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC(C)O1
InChIKey: PGLWMWSPUUOAMJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.37, ALogP 1.72, HBA 5, HBD 1, PSA 84.71, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1snc(C(=O)NC2CCCCC2)c1N
InChIKey: FEQNTUXIYYKDDE-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 382.49, ALogP 1.86, HBA 7, HBD 3, PSA 123.41, QED 0.67
Compound (SMILES): CC(=O)OCC1(C)CN(c2ccccc2)NC1=O
InChIKey: OGBYAZKZKCZBGR-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 248.28, ALogP 1.11, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1
InChIKey: VVPDCYFMTLUEFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.47, ALogP 3.33, HBA 4, HBD 1, PSA 83.13, QED 0.7
Compound (SMILES): Cc1ccccc1NC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: AAPHQYXAECGYTE-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 361.45, ALogP 3.65, HBA 5, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)c2ccccc2)c(N)c1
InChIKey: OTEVRRCPEAELJM-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 291.33, ALogP 1.89, HBA 5, HBD 1, PSA 86.46, QED 0.69
Compound (SMILES): CCCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: WKKOBEPTXJLDBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.56, ALogP 4.65, HBA 6, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2)CS(=O)(=O)C3)cc1C
InChIKey: NDPMJNYZKYIENW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.46, ALogP 3.17, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)O)c1-c1cccs1
InChIKey: RDMVHPPEYFESJT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.25, ALogP 0.66, HBA 9, HBD 2, PSA 132.95, QED 0.71
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)n1Cc1ccccc1
InChIKey: LGWXYXCCLQPWLJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.31, ALogP 4.07, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)NC2CCCCC2)cc1
InChIKey: HHHXDQBIMDEZSR-LFIBNONCSA-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 334.42, ALogP 3.74, HBA 3, HBD 2, PSA 81.57, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(C(C)(C)C)cs2)cc1
InChIKey: GEQAJKJWKLBNJZ-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 366.51, ALogP 3.55, HBA 5, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): CCOc1cccc2sc(NN)nc12
InChIKey: JMUUSQSFBDDCHL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.27, ALogP 1.98, HBA 5, HBD 2, PSA 60.17, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)nc1C
InChIKey: BQZOHKHCHOLDMC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 432.53, ALogP 2.95, HBA 10, HBD 1, PSA 111.89, QED 0.45
Compound (SMILES): CC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: ZDAPLZCKWHZNPX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.3, ALogP 2.7, HBA 4, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): CCCCCCOC(=O)NCC(O)c1ccccc1
InChIKey: HPWDTVIFHQPZAF-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 265.35, ALogP 3.03, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCCCCC1
InChIKey: HJKHNSJNTZRQTH-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 398.51, ALogP 1.5, HBA 5, HBD 2, PSA 83.44, QED 0.66
Compound (SMILES): COCCN(C(S)=Nc1ccc(OC)c(Cl)c1)C1CCN(C(C)C)CC1
InChIKey: SRTTYBAVYDRRIC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.99, ALogP 4.09, HBA 4, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1
InChIKey: UYMKSOUAEXWFOT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  63500 nM (pChEMBL 4.197000026702881)
Descriptors: MW 278.7, ALogP 3.19, HBA 4, HBD 2, PSA 71.45, QED 0.9
Compound (SMILES): CC(C)C(NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(C)C
InChIKey: AJNCPLSSASEXHP-CMDGGOBGSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 290.36, ALogP 3.4, HBA 3, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: ZXZXCIDJOGCTSX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.61, ALogP 3.33, HBA 7, HBD 1, PSA 66.29, QED 0.62
Compound (SMILES): CCc1ccc(C2=NN(C(C)=O)C(c3ccco3)C2)cc1
InChIKey: INLHUJOPRREWHD-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 282.34, ALogP 3.54, HBA 3, HBD 0, PSA 45.81, QED 0.86
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc[n+]([O-])cc2)ccc1N1CCCC1
InChIKey: DNZIERWNTSBSCO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.54, ALogP 2.98, HBA 6, HBD 2, PSA 114.68, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cccnc1
InChIKey: IYDLXJKXXFJVDU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: DFMRSLQEHPZNJA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.58, ALogP 1.98, HBA 6, HBD 2, PSA 86.68, QED 0.42
Compound (SMILES): C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccn1
InChIKey: MCHQDBWILLVKTI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.44, ALogP 3.69, HBA 6, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): Cc1cccc(N2C(=O)CC(N3CCN(Cc4ccc(Cl)cc4)CC3)C2=O)c1
InChIKey: GWMVWYCSNCNPMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.91, ALogP 3.1, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: UWKOCCKCVRXQLY-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 496.4, ALogP 5.52, HBA 4, HBD 4, PSA 107.09, QED 0.22
Compound (SMILES): O=C(CSc1nc2cccnc2n1Cc1ccccc1)NC1CCCCC1
InChIKey: RZSOWRAXDVONRQ-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 380.52, ALogP 4.02, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CCCc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIKey: RMYXFRCJEAPNDU-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 310.4, ALogP 3.68, HBA 4, HBD 0, PSA 51.96, QED 0.87
Compound (SMILES): CC(C)n1cnc2c(S)ncnc21
InChIKey: WTCXEFRFVUGSIS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 194.26, ALogP 1.7, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1Cc1ccc(OC)cc1
InChIKey: PMPXTBODZUFCFV-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 2.56, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: OWWCEZIHTQGTGL-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 472.57, ALogP 4.25, HBA 9, HBD 1, PSA 89.19, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)CC2
InChIKey: DSAPQAATBSTRJC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 458.58, ALogP 3.47, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): Cc1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC(C)C4)cc1C
InChIKey: VBGTUEQILKCBNT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.58, ALogP 5.06, HBA 6, HBD 0, PSA 47.48, QED 0.59
Compound (SMILES): Cl.O=C(c1ccc(F)cc1F)N(Cc1ccccn1)Cc1ccco1
InChIKey: GRFKTOWBVJSXRI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.32, ALogP 3.8, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc[nH]n2)c([N+](=O)[O-])c1
InChIKey: XRSOJFIZMPDDOV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.33, ALogP 1.84, HBA 7, HBD 2, PSA 123.04, QED 0.45
Compound (SMILES): Cc1ccc2c(CC(=O)NC3=NCCS3)coc2c1
InChIKey: RMGDMCJTEQORBP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.35, ALogP 2.5, HBA 4, HBD 1, PSA 54.6, QED 0.92
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2cc(C)cc(C)c2)ccc1NC(=O)c1cccs1
InChIKey: RIOGLTAJVBMJIU-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 439.56, ALogP 4.75, HBA 5, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(N3CCc4ccccc43)c([N+](=O)[O-])c2)cc1
InChIKey: WEUUUEQOXFWQSF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 4.53, HBA 4, HBD 1, PSA 75.48, QED 0.52
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIKey: VPQHYWCXPVTNCD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 402.48, ALogP 3.43, HBA 5, HBD 2, PSA 79.78, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(C(=O)OCC)c(NC(S)=Nc2ccc([N+](=O)[O-])cc2OC)c1
InChIKey: BHYAPMHXMSCJNS-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 447.47, ALogP 3.99, HBA 8, HBD 2, PSA 129.36, QED 0.16
Compound (SMILES): Cc1cc(C)c(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c(C)c1
InChIKey: LYMFRBIZGHZFCS-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 = 10 nM (pChEMBL 8)
Descriptors: MW 365.54, ALogP 2.85, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): CC1(C)OC(C(=O)NC2CCCCC2)C(C(=O)NC2CCCCC2)O1
InChIKey: YGCRKAQQHPNVDW-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.48, ALogP 2.4, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
InChIKey: IVCCGMNRWPGBMX-UHFFFAOYSA-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  8930 nM (pChEMBL 5.048999786376953)
Descriptors: MW 354.41, ALogP 2.91, HBA 5, HBD 1, PSA 78.72, QED 0.67
Compound (SMILES): COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1
InChIKey: DORJPRXOQFWKQJ-RMKNXTFCSA-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 317.3, ALogP 1.17, HBA 7, HBD 0, PSA 96.37, QED 0.62
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1ccco1)Cc1cc2cccc(C)c2nc1O
InChIKey: BMWNHIYYDIIYEC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 480.57, ALogP 4.55, HBA 8, HBD 1, PSA 109.42, QED 0.38
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCC(=O)NC2=NCCS2)cc1
InChIKey: YXONHUDBGPYCOY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.46, ALogP 0.97, HBA 6, HBD 2, PSA 96.86, QED 0.76
Compound (SMILES): Cc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccco2)cc1
InChIKey: HONSBZZJUVDTFW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10200 nM (pChEMBL 4.991000175476074)
Descriptors: MW 469.59, ALogP 5.84, HBA 3, HBD 2, PSA 78.34, QED 0.36
Compound (SMILES): Cc1ccc(NC(=NP(=O)(N2CCOCC2)N2CCOCC2)N2CCOCC2)cc1
InChIKey: OOARWRKQUSHXLQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 437.48, ALogP 1.87, HBA 4, HBD 1, PSA 78.87, QED 0.43
Compound (SMILES): Cc1nc2cc(-n3ccc(=O)cc3)ccc2n1-c1ccccc1
InChIKey: NJTISXILIPNLNX-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 301.35, ALogP 3.48, HBA 4, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)c(C)c1
InChIKey: MDCJOXOKLNMBIY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 3.2, HBA 3, HBD 2, PSA 79.03, QED 0.76
Compound (SMILES): Cc1ccc(N2C(=O)C3N=NN(CC(=O)N4N=C(c5ccccc5)CC4c4ccccc4)C3C2=O)cc1
InChIKey: KNFBOQNCFIDGFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.54, ALogP 3.67, HBA 7, HBD 0, PSA 98.01, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2c1c(=O)oc1ccccc12
InChIKey: DFQHYXIJNDNMDW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 2.92, HBA 7, HBD 1, PSA 118.81, QED 0.35
Compound (SMILES): COc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: VGYCHSOZFBOOKO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.73