lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccco1)N1CCc2ccccc21
InChIKey: SQFKXNDVUJVECL-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 213.24, ALogP 2.48, HBA 2, HBD 0, PSA 33.45, QED 0.73
Compound (SMILES): Oc1ccc2ccccc2c1CNc1ccccn1
InChIKey: BTNMASYOYBGEOO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1ccc2cc(C=O)c(Cl)nc2c1
InChIKey: YBNADSVXXWMWKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.64, ALogP 3.01, HBA 2, HBD 0, PSA 29.96, QED 0.53
Compound (SMILES): COc1ccc(CNCc2cccc(Cl)c2)cc1
InChIKey: XSIGKBGYHPTLBF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.75, ALogP 3.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2c(n[nH]c2-c2cccs2)C1
InChIKey: CFRKYGGFFATMNI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.34, ALogP 3.29, HBA 3, HBD 1, PSA 45.75, QED 0.84
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCc2ccccc2OC)C1=O
InChIKey: CTVKBNXOWIOELG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.43, ALogP 2.82, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CC(C)OC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc2C1
InChIKey: AXTPHIGRLIBRCH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.41, ALogP 1.36, HBA 10, HBD 1, PSA 125.19, QED 0.65
Compound (SMILES): CC12CC(c3ccccc3O1)C(C(=N)NNC(=O)c1ccc(F)cc1)C(=O)N2
InChIKey: AICFEIXZPKABPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.4, ALogP 2.07, HBA 4, HBD 4, PSA 103.31, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NC2CCN(C(S)=Nc3cc(C)cc(C)c3)CC2)cc1
InChIKey: QYMBOCDVTLQHAK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.54, ALogP 4.12, HBA 3, HBD 2, PSA 53.93, QED 0.46
Compound (SMILES): Cc1ccc(C)c(-c2nnc(NC(=O)CCS(=O)(=O)c3ccccc3)o2)c1
InChIKey: PKTIKSWBHCYGTK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.45, ALogP 3.16, HBA 6, HBD 1, PSA 102.16, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1
InChIKey: YIWZZYCPJVORSE-QAPCUYQASA-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 331.41, ALogP 3.07, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2
InChIKey: BHTTWYXPNLEZGU-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 370.26, ALogP 4.59, HBA 4, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3cc(C)cc(C)c3)nc2c1
InChIKey: MRWNCHDZDQEKMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.6, ALogP 3.99, HBA 5, HBD 3, PSA 103.95, QED 0.34
Compound (SMILES): COc1ccc2sc(SCCCS(=O)(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1
InChIKey: MHQKHKBFHOLAMA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.57, ALogP 1.5, HBA 8, HBD 1, PSA 124.68, QED 0.25
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1
InChIKey: XJLMZUQKTJDVNW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  2491 nM (pChEMBL 5.604000091552734)
Descriptors: MW 439.49, ALogP 3.13, HBA 8, HBD 1, PSA 91.68, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C)c1C
InChIKey: AFMHQXUVDMAVHG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.5, ALogP 3.72, HBA 9, HBD 1, PSA 107.21, QED 0.46
Compound (SMILES): Cc1ccnc(NC(=S)NC(=O)c2ccco2)c1
InChIKey: WBCVNVHMWHVHQN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.31, ALogP 2.11, HBA 4, HBD 2, PSA 67.16, QED 0.81
Compound (SMILES): CC1(C)CC(NC(=O)CSc2ccccc2)CC(C)(C)N1
InChIKey: UIBGYDQFKFTRHZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 306.48, ALogP 3.2, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1
InChIKey: CQFYWJWXQTUSKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.52, ALogP 4.15, HBA 6, HBD 1, PSA 77.83, QED 0.62
Compound (SMILES): Cc1ccc2nc(N3CCN(c4cccc(C)c4C)CC3)c3nnnn3c2c1
InChIKey: WCEDSQDROYSLMW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.46, ALogP 2.92, HBA 7, HBD 0, PSA 62.45, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)CSc2nnc(C(F)(F)F)n2C)cc1
InChIKey: GBRJECTVAHMQQV-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 360.36, ALogP 2.25, HBA 6, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): CCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(C)cc1
InChIKey: ZOKZNKIUXNGUFV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.39, ALogP 2.85, HBA 5, HBD 1, PSA 67.76, QED 0.67
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1Cl
InChIKey: UWCCXEJVBLEYJY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.98, ALogP 3.52, HBA 5, HBD 0, PSA 73.82, QED 0.57
Compound (SMILES): N#Cc1c(SCC(=O)N2CCCCC2)nsc1SCC(=O)N1CCCCC1
InChIKey: ZCYHIPGOHRZSKZ-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 424.62, ALogP 3.22, HBA 7, HBD 0, PSA 77.3, QED 0.65
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(NC(C)c4ccccc4)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: WAMIWBUWSCAIPT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.46, ALogP 5.5, HBA 8, HBD 1, PSA 112.55, QED 0.28
Compound (SMILES): COC(=O)COc1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: HTZPKEVMGUVPDQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.41, ALogP 2, HBA 6, HBD 2, PSA 110.8, QED 0.71
Compound (SMILES): COc1ccc(CNc2oc(C)nc2C#N)cc1
InChIKey: RYLIHFOWBWMVHD-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 243.27, ALogP 2.48, HBA 5, HBD 1, PSA 71.08, QED 0.89
Compound (SMILES): C=C(C)CN1C(=O)c2ccccc2C1=O
InChIKey: UYKVKZZKIUBBOK-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 201.22, ALogP 1.86, HBA 2, HBD 0, PSA 37.38, QED 0.54
Compound (SMILES): CC(C)CC(=O)NN=C(S)NCc1ccco1
InChIKey: KNQSTQBXGNKKJE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.34, ALogP 1.73, HBA 3, HBD 3, PSA 66.63, QED 0.32
Compound (SMILES): CCOC(=O)c1cc2c(O)nccc2nc1C
InChIKey: KDSPAJGYNQKDIZ-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 232.24, ALogP 1.82, HBA 5, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)C(C)C
InChIKey: JNNNDWJUKPCYTJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 303.39, ALogP 3.3, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): COc1ccccc1-c1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
InChIKey: JQJJXTBLXLMADV-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 394.47, ALogP 3.23, HBA 6, HBD 1, PSA 66.15, QED 0.73
Compound (SMILES): COCC(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: PDLGGYHMWLYJLL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.41, ALogP 1.94, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)NC1CCCCC1
InChIKey: KFVBEEXUEPTUJB-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 295.4, ALogP 2.3, HBA 3, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(F)c1
InChIKey: NHCKWIUSZNLLNO-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.55, ALogP 3.37, HBA 7, HBD 2, PSA 88.91, QED 0.37
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: BXOPZBWVLFHRDN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 484.37, ALogP 6.29, HBA 7, HBD 1, PSA 85.32, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: GTJSSTDZNNNBKE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.34, ALogP 0.08, HBA 8, HBD 1, PSA 100.15, QED 0.72
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: HIRVZODWXBIPRP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 357.84, ALogP 3.9, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)N2CCCCCC2)cc1OC
InChIKey: XYQCGBNZQDAYLD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.35, ALogP 3.11, HBA 3, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): Clc1ccc(-c2nnc3ccccn23)cc1
InChIKey: LWWVUFZFJIKOCX-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 229.67, ALogP 3.05, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): CC(=O)N(C)c1ccc(N=C(S)Nc2ccc(C(C)C)cc2)cc1.Cl
InChIKey: HTRPBBRWMRWAJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.48, ALogP 4.82, HBA 2, HBD 2, PSA 44.7, QED 0.48
Compound (SMILES): C=CCn1c(S)nnc1-c1ccc([N+](=O)[O-])cc1
InChIKey: NYVAMWAVHJMDQT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.29, ALogP 2.33, HBA 6, HBD 1, PSA 73.85, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2NCCc3ccccc32)cc1
InChIKey: QADKCMINPNJPLP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.43, ALogP 2.16, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1cccc(F)c1
InChIKey: RJJVVEZXWHAYPD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.38, ALogP 4.25, HBA 5, HBD 1, PSA 68.02, QED 0.44
Compound (SMILES): Cc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1
InChIKey: FKBKWPVQSNJYHM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.35, ALogP 2.65, HBA 4, HBD 4, PSA 97.82, QED 0.6
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MQDQDMIEBLANQA-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 463.91, ALogP 4.51, HBA 4, HBD 1, PSA 71.41, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2cccs2)c1
InChIKey: UVLTTWYCUQDHEY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.37, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): COc1ccc(N2CCCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: GDWAATRVTDFZJP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.33, ALogP 3.05, HBA 6, HBD 1, PSA 97.85, QED 0.67
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCCn3ccnc3)cc12
InChIKey: MUORDMURYACCKY-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 413.93, ALogP 4.12, HBA 6, HBD 1, PSA 64.74, QED 0.46
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VQXSNYFYZCZTJJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 547.63, ALogP 5.31, HBA 4, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIKey: ALCYRTJAWJYDPJ-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 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Cc1nnc2c(Oc3ccccc3)nc3ccccc3n12
InChIKey: CJAOOCZOAYEWHE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.3, ALogP 3.38, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCN1CCOCC1
InChIKey: AKSCRTVYOCVLQH-UTKZUKDTSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.48, ALogP 1.22, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): Cc1nnc(OCc2nc3ccccc3n2C)c2ccccc12
InChIKey: GGDYBUUGXKPINI-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 304.35, ALogP 3.4, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): CCOCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIKey: WXNWBOASHLBOMO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.37, ALogP 2.27, HBA 5, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CC1(O)N(Cc2ccccc2)C(=O)OC12CCCCC2
InChIKey: IUGBOSBIXHIIKB-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 275.35, ALogP 3.05, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CCOC(=O)C(C)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIKey: CCDKSFRQRUWOOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.45, ALogP 3.87, HBA 6, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(OC)cc1OC
InChIKey: VGZCSROFTUEUEU-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 321.35, ALogP 2.8, HBA 6, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1
InChIKey: UVMOZFWDROFICB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.97, ALogP 5.24, HBA 7, HBD 1, PSA 68.52, QED 0.39
Compound (SMILES): N#C/C(=C/c1cccn1-c1cccc(C(=O)O)c1)c1ccc(F)cc1
InChIKey: NIAFXTVLMSVOLW-VBKFSLOCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.33, ALogP 4.38, HBA 3, HBD 1, PSA 66.02, QED 0.72
Compound (SMILES): CCN(C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12)c1cc(OC)ccc1OC
InChIKey: MTBTZNBKXXWOAK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.47, ALogP 3.24, HBA 7, HBD 0, PSA 79.23, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIKey: OSRJCPYJSMNWAY-NEQJRLMGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.62, ALogP 5.47, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1
InChIKey: OSADRUUWTZOILU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 1.77, HBA 7, HBD 0, PSA 93.22, QED 0.53
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(NC(C)(C)CC(C)(C)C)n2c1
InChIKey: SMMRCVHQIKBJAV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.49, ALogP 6.08, HBA 3, HBD 1, PSA 29.33, QED 0.62
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(F)c3)cc2)nn1
InChIKey: KTELXNWVZGFTBL-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 461.5, ALogP 2.55, HBA 7, HBD 3, PSA 122.31, QED 0.48
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1
InChIKey: WXEVKGPQTUVRKF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 547.68, ALogP 2.67, HBA 8, HBD 0, PSA 95.82, QED 0.49
Compound (SMILES): O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1nccs1
InChIKey: XWCAAWRENVGCLV-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 419.58, ALogP 3.04, HBA 9, HBD 1, PSA 87.14, QED 0.72
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(C#N)c1N
InChIKey: HUBVPONBMKAAIC-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 256.26, ALogP 1.5, HBA 6, HBD 1, PSA 93.93, QED 0.84
Compound (SMILES): CCC(CC)NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: FNBZANSTWMJZTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.34, ALogP 1.82, HBA 5, HBD 1, PSA 101.67, QED 0.67
Compound (SMILES): O=c1[nH]c(NCCO)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIKey: XUTYIDAGCCGARZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.38, ALogP 2.21, HBA 4, HBD 3, PSA 78.01, QED 0.81
Compound (SMILES): CSCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIKey: KOIIUXRVBLOYIT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.41, ALogP 2.88, HBA 6, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): Clc1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: KDNXKQSAAZNUCK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.69, ALogP 4.49, HBA 0, HBD 1, PSA 15.79, QED 0.63
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2nc3cccnc3o2)cc1
InChIKey: LJBHGNHJYLGMLA-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 281.32, ALogP 3.48, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccc(C(F)(F)F)cc2)c1C
InChIKey: AIEFRJKOWRRFLP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.45, ALogP 5.69, HBA 4, HBD 1, PSA 60.33, QED 0.48
Compound (SMILES): CN1C(=O)c2c(sc3c2CC(C)(C)SC3)N2CCN=C12.Cl
InChIKey: RQULKXIRNNBLAX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.44, ALogP 2.58, HBA 5, HBD 0, PSA 35.91, QED 0.74
Compound (SMILES): COC(=O)CCSCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(OC)c1OC
InChIKey: RBUYUWKEAUUFEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 521.43, ALogP 4.44, HBA 7, HBD 0, PSA 77.43, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCCC2c2cccs2)cc1
InChIKey: FQRMBFQIQQBFDN-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 313.47, ALogP 5.02, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)[nH]2)cc1
InChIKey: BSZOSNSHHVRUIO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.55, ALogP 5.25, HBA 6, HBD 2, PSA 85.47, QED 0.36
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3cccs3)cc2)CC1
InChIKey: UOWMIHBIYRODTC-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 315.44, ALogP 3.03, HBA 4, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C(O)CC(CC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1
InChIKey: ZRWCVASLBYKEPY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.4, ALogP 2.21, HBA 4, HBD 1, PSA 91.06, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)cc2)cc1
InChIKey: YDVFCHFWXTUZKA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.84, ALogP 3.56, HBA 4, HBD 0, PSA 60.44, QED 0.75
Compound (SMILES): N#Cc1ccccc1Cn1cc(C(=O)C2CC2)c2ccccc21
InChIKey: FCMUNUBGLSYLNQ-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 300.36, ALogP 4.15, HBA 3, HBD 0, PSA 45.79, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)C1CCCO1
InChIKey: DAMOOGIJYSKQLK-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 395.51, ALogP 2.59, HBA 6, HBD 1, PSA 88.6, QED 0.86
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccccc1NC(=O)c1ccco1
InChIKey: CJAXDWKUKBGOFL-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 340.34, ALogP 3.49, HBA 6, HBD 1, PSA 94.57, QED 0.71
Compound (SMILES): Cl.OC(Cc1ccccc1)(c1ccccc1)C1CN2CCC1CC2
InChIKey: MYWWWNRZPUUPBU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.44, ALogP 3.46, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): c1ccc(Nc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: BWHIVQYXIXNCDW-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 287.32, ALogP 4.63, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(NCCc2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: SHPBGXDFDVJEKA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.43, ALogP 3.6, HBA 7, HBD 1, PSA 95.63, QED 0.46
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1
InChIKey: FHVLMVQBOUEZAV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.33, ALogP 3.24, HBA 6, HBD 0, PSA 78.88, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)c(OC)c1
InChIKey: NSXQFTLXVOYECC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.55, ALogP 3.77, HBA 8, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(-c3cccc(O)c3)n21
InChIKey: OUNBBIYHRZELDA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.35, ALogP 3.61, HBA 4, HBD 1, PSA 50.94, QED 0.74