lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCc1ccc(F)cc1
InChIKey: IIMFQQNAZVPPPQ-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 363.39, ALogP 3.75, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCN1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)O)c2C1
InChIKey: UZLYDACUZMAVMX-RAXLEYEMSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 31884 nM (pChEMBL 4.5)
Descriptors: MW 350.44, ALogP 4.37, HBA 4, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(NCC3CCCO3)ncc21
InChIKey: BOGQFTXGRJEEDR-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 341.39, ALogP 3.12, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)CCC(=O)NC2CCCC(C)C2C)cc1
InChIKey: ZOSHTBGCFMCDRD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 301.43, ALogP 3.9, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CCCNC(=O)c1ccc2c(O)c(O)c(-c3ccc(C)cc3)nc2c1
InChIKey: XXPMVUNCOJGLHG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of procaspase-3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID493114, AID493115, AID504328, AID504330]
Measurement: EC50 > 85301 nM (pChEMBL 4.068999767303467)
Descriptors: MW 336.39, ALogP 3.76, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2
InChIKey: OKBRSHSCBXYHHB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 479.6, ALogP 4.58, HBA 6, HBD 1, PSA 72.8, QED 0.54
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: LPDLLWDFVQRIQB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.49, ALogP 3.77, HBA 9, HBD 0, PSA 84.06, QED 0.34
Compound (SMILES): CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Cl)cc1
InChIKey: RJTNCDOUERVZFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.79, ALogP 4.04, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cc1nc(CC(=O)Nc2ccc(N(C)C)cc2)cs1
InChIKey: BBMWNEXSYXLWEO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.38, ALogP 2.7, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): Cc1ccc(CN2CCNC(=O)C2CC(=O)NCC(F)(F)F)o1
InChIKey: VUZISXBSMGIECV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.31, ALogP 0.96, HBA 4, HBD 2, PSA 74.58, QED 0.84
Compound (SMILES): Cc1noc2ncnc(Sc3c(Cl)cccc3Cl)c12
InChIKey: BDXPWYOTAXYWAU-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 312.18, ALogP 4.38, HBA 5, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)c1
InChIKey: DDTMDGSPWGRSCW-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.53, ALogP 3.27, HBA 4, HBD 1, PSA 93.51, QED 0.82
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: WCHQSTICYJSRSZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.81, ALogP 4.45, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1O
InChIKey: ZBBWVSQYLJQTIB-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2593 nM (pChEMBL 5.590000152587891)
Descriptors: MW 317.29, ALogP 3.71, HBA 5, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)o1
InChIKey: IHQBIFOSMXKOPL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.43, ALogP 2.4, HBA 6, HBD 1, PSA 109.58, QED 0.6
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCc3cccc(OC)c3OC)CC2)c2cc(C)ccc2O1
InChIKey: QBCABFJAUGSDKX-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 481.59, ALogP 4.14, HBA 5, HBD 1, PSA 80.34, QED 0.67
Compound (SMILES): CCNc1nc(NCC)nc(N(CC)C(N)=S)n1
InChIKey: PNJNJSLWDICINV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.38, ALogP 0.81, HBA 6, HBD 3, PSA 91.99, QED 0.65
Compound (SMILES): C=CCn1cc(C(=O)N2CCc3ccccc3C2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21
InChIKey: DDBGXRYSSGFXQD-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 479.6, ALogP 3.42, HBA 5, HBD 0, PSA 79.69, QED 0.49
Compound (SMILES): Cc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1
InChIKey: RRTJFROLLCBOPL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6979 nM (pChEMBL 5.159999847412109)
Descriptors: MW 291.38, ALogP 1.88, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: QJYQFFOTXBEAMI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.45, ALogP 2.51, HBA 6, HBD 0, PSA 89.59, QED 0.67
Compound (SMILES): COc1cccc(C(=O)NCCSc2ccc(C)cc2)c1
InChIKey: YRKSKAUABDEESZ-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 301.41, ALogP 3.53, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): COc1cccc(NC2CC(=O)N(CCc3ccccc3)C2=O)c1
InChIKey: ZSJPSPRHCSBQTC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(Br)o1
InChIKey: ANUSERGRZUCQHP-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 383.21, ALogP 4.03, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O
InChIKey: GHTVXXFNLYZLDX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.33, ALogP 1.97, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2
InChIKey: MNJNPLVXBISNSX-PBWFPOADSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.21, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1O
InChIKey: MHWROIDLUXMKFP-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 203.2, ALogP 1.25, HBA 5, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): Cc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)o1
InChIKey: LFTCUIFQHWBJHX-GDNBJRDFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.33, ALogP 2.43, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(Cc4ccccc4)c3nc12
InChIKey: BBYOEVLEAANMRY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.54, ALogP 3.55, HBA 6, HBD 2, PSA 92.25, QED 0.47
Compound (SMILES): Cc1ccccc1-n1c(C)nnc1S
InChIKey: ONIPXWYCMCDLMP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 205.29, ALogP 2.17, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): C(=C/c1nc(-c2cccnc2)no1)\c1ccccc1
InChIKey: YBWXOJJHLJGREL-CMDGGOBGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 249.27, ALogP 3.3, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cnn1-c1ccccc1
InChIKey: DLCOFINCOQCRGF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.53, ALogP 2.49, HBA 8, HBD 1, PSA 100.79, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12
InChIKey: UVGPFMTXTCUSTP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.32, ALogP 2.27, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2cncc(Br)c2)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: IXSJMTMWMIUFQH-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 450.29, ALogP 5.4, HBA 4, HBD 2, PSA 84.23, QED 0.44
Compound (SMILES): CCn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(C(C)C)cc3)nnc12
InChIKey: FGYUVPVKBUYLQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.52, ALogP 3.82, HBA 7, HBD 1, PSA 81.29, QED 0.52
Compound (SMILES): COc1ccc(OCc2nnc(S)n2-c2ccc(C)cc2)cc1
InChIKey: GEGCDORLSBRJGG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.41, ALogP 3.45, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): Cc1ccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)cc1
InChIKey: BADHCYKITBRBJA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.45, ALogP 4.59, HBA 7, HBD 1, PSA 73.57, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.c1ccc2cc(OCCCn3ccnc3)ccc2c1
InChIKey: OYJLRQCORVFFKZ-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 252.32, ALogP 3.51, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(COc2ccccc2)n1
InChIKey: UWOOYSPZAYRVNA-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 417.32, ALogP 6.66, HBA 5, HBD 0, PSA 48.15, QED 0.36
Compound (SMILES): C#CCOc1nc(OCC#C)nc(OCC#C)n1
InChIKey: DRFJNVUYUQQIDX-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 243.22, ALogP -0.09, HBA 6, HBD 0, PSA 66.36, QED 0.65
Compound (SMILES): CCOC(=O)c1cc(-c2cccs2)nc2onc(C)c12
InChIKey: XSUSZVZRZLIAQA-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 288.33, ALogP 3.44, HBA 6, HBD 0, PSA 65.22, QED 0.69
Compound (SMILES): O=C(NCC1CCCO1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIKey: RITDKIGDDBYZOR-CPNJWEJPSA-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 395.42, ALogP 2.66, HBA 5, HBD 2, PSA 110.57, QED 0.43
Compound (SMILES): CC(C)NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: KNJAFUQPTHCZSZ-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 419.46, ALogP 1.88, HBA 6, HBD 3, PSA 130.67, QED 0.59
Compound (SMILES): COc1cc(C(=O)NC(=S)NNC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: XQVVAGGIECMAFC-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 433.44, ALogP 1.39, HBA 8, HBD 3, PSA 116.38, QED 0.48
Compound (SMILES): CC(=O)c1c(-c2ccc(C)cc2)nc2c3ccccc3ccn12
InChIKey: YMGLMCBVFMLGGJ-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 300.36, ALogP 4.67, HBA 3, HBD 0, PSA 34.37, QED 0.5
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)cc1
InChIKey: GQSAZGXNZMGMJC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.39, ALogP 2.27, HBA 6, HBD 1, PSA 84.66, QED 0.82
Compound (SMILES): CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCCN1CCOCC1
InChIKey: DHJPBWDVMYPHHJ-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 440.49, ALogP 3.09, HBA 6, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)cc1
InChIKey: AJLZSYJLIJMGPT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 357.45, ALogP 4.2, HBA 4, HBD 1, PSA 67.45, QED 0.89
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1cccc(C(F)(F)F)c1
InChIKey: UWZHLLCUECGLHI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 341.25, ALogP 2.69, HBA 6, HBD 1, PSA 86.48, QED 0.92
Compound (SMILES): NC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: JUEZGVPSQUWWDO-QFBILLFUSA-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 418.29, ALogP 3.36, HBA 4, HBD 2, PSA 81.78, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C/[C@@H](C)[C@H]3C=C[C@H](O)[C@@H](COC(=O)C/C=C/[C@H]2C)O3)cc1
InChIKey: CKGNPKQTHORKOH-GNWWHFGTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 533.64, ALogP 2.59, HBA 8, HBD 2, PSA 128.23, QED 0.45
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(OC)ccc2nc1O)N1CCC(Cc2ccccc2)CC1
InChIKey: WLXSTSCTTFFADF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 488.59, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.38
Compound (SMILES): c1ccc(-c2cc(-c3nnc4n3N=C(c3ccc5ccccc5c3)CS4)n[nH]2)cc1
InChIKey: BSOFDRLNOYQEHF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.49, ALogP 4.85, HBA 6, HBD 1, PSA 71.75, QED 0.46
Compound (SMILES): Cc1ccnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1
InChIKey: GXKNGMAVISKOFH-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 393.9, ALogP 3.47, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1NCc1ccccc1
InChIKey: NIOKRHCYLVTGMW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.3, ALogP 3.96, HBA 4, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12)NCc1ccco1
InChIKey: BRRIUKLKAYFJMM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.59, ALogP 5.23, HBA 5, HBD 2, PSA 76.27, QED 0.28
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1c1ccc(OC)cc1
InChIKey: XHFCUFGTYIKBGY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 553.61, ALogP 6.3, HBA 8, HBD 0, PSA 95.28, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3cccc(C)c3)oc3ccccc23)n1
InChIKey: KYWPUANQGSPEFP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 498.95, ALogP 4.48, HBA 7, HBD 2, PSA 131.26, QED 0.37
Compound (SMILES): CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIKey: OWIHSWHMZYMEMP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.89, ALogP 3.7, HBA 6, HBD 0, PSA 64.85, QED 0.63
Compound (SMILES): CCc1nc2nc(C)cc(Nc3ccc(Br)cc3F)n2n1
InChIKey: HNJPYYMBFZBXEX-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.2, ALogP 3.64, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC(=O)c1c(N)nc(-c2ccccc2)nc1S
InChIKey: MYASUYIITPVZLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 245.31, ALogP 2.22, HBA 5, HBD 2, PSA 68.87, QED 0.48
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/OCC[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1
InChIKey: MOOVDEBOWSMQOM-KZJXFRDGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 665.74, ALogP 5.06, HBA 12, HBD 0, PSA 137.41, QED 0.06
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)cc1Cl
InChIKey: TYLKORXFXHSCRK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.95, ALogP 5.59, HBA 2, HBD 2, PSA 61.96, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1C
InChIKey: CZHKNRWOEZWAJE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.55, ALogP 1.47, HBA 7, HBD 0, PSA 102.45, QED 0.65
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)c1
InChIKey: JBLXKYQPJCGXAY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.35, ALogP 1.86, HBA 8, HBD 2, PSA 119.44, QED 0.64
Compound (SMILES): COCCn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCC1
InChIKey: RIZVYWAVIONQML-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.52, ALogP 2.54, HBA 10, HBD 1, PSA 107.65, QED 0.51
Compound (SMILES): N#C/C(=C/c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1
InChIKey: FNCNQQRAGRUAGW-UVTDQMKNSA-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 345.36, ALogP 3.27, HBA 4, HBD 2, PSA 95.12, QED 0.55
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1
InChIKey: ZCODHUILFDVDJC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.37, ALogP 2.79, HBA 5, HBD 2, PSA 85.89, QED 0.81
Compound (SMILES): Cn1c2ccccc2c2cc(C(=O)NNC(=O)CCl)sc21
InChIKey: SHWQDJGDSANPNM-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 321.79, ALogP 2.39, HBA 4, HBD 2, PSA 63.13, QED 0.56
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: WDPGNDHCHKUGLY-UHFFFAOYSA-K
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): Br.COc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: DTACQIWKHSGTQU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.45, ALogP 3.21, HBA 6, HBD 2, PSA 94.31, QED 0.73
Compound (SMILES): CSc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2C)cc1
InChIKey: JUWXHHRBDALIPT-RVDMUPIBSA-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 314.45, ALogP 4.01, HBA 3, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): CN(C)c1cccc(C(=O)NCc2ccccc2Cl)c1
InChIKey: FPUQWBMTSNKLGO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.78, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): OC(CNCCC(c1ccccc1)c1ccccc1)COc1ccccc1
InChIKey: MCNLXNKNZVFOEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 361.49, ALogP 4.24, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1ccccc1
InChIKey: MKCQOXPXPBUMGV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 3091.16 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.42, ALogP 4.37, HBA 3, HBD 3, PSA 66.48, QED 0.29
Compound (SMILES): Cc1cc(C)n(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC23)n1
InChIKey: WAKDDRMSVXHWSO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 480.6, ALogP 1.19, HBA 10, HBD 2, PSA 130.31, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: ANTLPNMMMXKAAJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.32, ALogP 4.38, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): Cc1ccc2oc(C(=O)NCC(c3ccco3)N(C)C)c(C)c2c1
InChIKey: IFNHLOQJJALAGF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.4, ALogP 3.68, HBA 4, HBD 1, PSA 58.62, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(C)cc5)c3c2N)CCC4)cc1
InChIKey: BMHSYFNQCABGFS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.57, ALogP 5.55, HBA 5, HBD 3, PSA 97.11, QED 0.37
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccccc1O
InChIKey: HKXSDCGZWDQGRK-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.43, ALogP 2.3, HBA 6, HBD 4, PSA 116.49, QED 0.4
Compound (SMILES): CSc1nsc(SC)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C
InChIKey: TWZLWAYQEBGYCY-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 443.64, ALogP 3.39, HBA 7, HBD 0, PSA 70.58, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(S)=Nc2cccc(Cl)c2Cl)c1
InChIKey: RINNOMSFPQVJFC-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 355.25, ALogP 4.81, HBA 3, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCCCC1
InChIKey: RJKGVFSMGOUWQC-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.52, ALogP 2.5, HBA 5, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COc1cccc(C(c2nnnn2Cc2ccco2)N2CCN(Cc3ccccc3)CC2)c1OC.Cl
InChIKey: AIAXMKSXEJQLOK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 474.57, ALogP 3.24, HBA 9, HBD 0, PSA 81.68, QED 0.37
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(-c3cccc(C)c3)nc2N1
InChIKey: HQSQFZUCRQFSSR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.42, ALogP 2.76, HBA 7, HBD 2, PSA 104.29, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)cc1F)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LBKRKPHMRXTOKX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.42, ALogP 3.08, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CC1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: MBHJDYMOILDUEN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.39, ALogP 2.62, HBA 6, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): O=C(O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O
InChIKey: GJKZXPRRHXVZBO-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 322.36, ALogP 2.66, HBA 4, HBD 1, PSA 72.19, QED 0.76
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccccc3CN(C)C)ncn2)c1
InChIKey: GUFKBXRLTCSOIF-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 332.45, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): COc1cc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccc(C)c(C)c2)cc(OC)c1OC
InChIKey: MJMWFHNAVKHBBQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.51, ALogP 4.49, HBA 8, HBD 1, PSA 108.21, QED 0.48