lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: IAIQVESVEHEGDS-BUHFOSPRSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 367.4, ALogP 2.55, HBA 5, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1
InChIKey: WSIIWLANWZDKAO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.74, ALogP 2.13, HBA 4, HBD 2, PSA 85.08, QED 0.9
Compound (SMILES): CCCC(=O)c1ccc(N2CCC(C)CC2)c(F)c1
InChIKey: NGFBIHLBJISPER-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.36, ALogP 4.04, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)o1
InChIKey: XMIPBJLYMNJTHU-SVBPBHIXSA-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 715.89, ALogP 6.59, HBA 11, HBD 2, PSA 171.42, QED 0.2
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(C)o1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIKey: YWEALAGROXAJGH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 479.61, ALogP 4.47, HBA 7, HBD 1, PSA 93.26, QED 0.38
Compound (SMILES): Cn1c(SCC(=O)NC2CC2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIKey: GMCWGHHURUXNIZ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 425.49, ALogP 3.24, HBA 6, HBD 2, PSA 88.91, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)n1
InChIKey: WQIRWIRPXCXBQI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.41, ALogP 1.47, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): Cc1csc(Nc2ccccc2)n1
InChIKey: NTVCLKICUVTCND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 190.27, ALogP 3.2, HBA 3, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): COc1nc(C)ccc1-c1noc(-c2cccnc2)n1
InChIKey: GKETWMURHWJVFR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.28, ALogP 2.51, HBA 6, HBD 0, PSA 73.93, QED 0.73
Compound (SMILES): COc1ccc(C(=O)[C@H]2[C@H](c3ccc(OC)cc3)[C@@H]([N+](=O)[O-])C3c4ccccc4C=NN32)cc1
InChIKey: FHSJOLPRYSEWQK-MGHPKPITSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.49, ALogP 4.09, HBA 7, HBD 0, PSA 94.27, QED 0.31
Compound (SMILES): O=C(NC(=S)Nn1cnnc1)c1ccccc1Br
InChIKey: NJGUXMPZRHAXSC-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.18, ALogP 1.3, HBA 5, HBD 2, PSA 71.84, QED 0.81
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: NMEGAGRGALCQLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-based high throughput screening assay to identify antagonists of the 5-Hydroxytryptamine Receptor Subtype 1E (5HT1E). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 443.5, ALogP 3.94, HBA 5, HBD 1, PSA 71.11, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CN3CCCCC3C)c2c1
InChIKey: UHTXNNDAHQYWPW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.38, ALogP 3.23, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): Nc1nnc(/C=C/c2ccccc2)s1
InChIKey: MFAWSDUTTXHYTR-VOTSOKGWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 203.27, ALogP 2.29, HBA 4, HBD 1, PSA 51.8, QED 0.81
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3nc2O)N2CCOCC2)cc1
InChIKey: ZKNPXNHKYXWLBF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.51, ALogP 2.71, HBA 9, HBD 1, PSA 98.42, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C)CC3
InChIKey: CLFWJTOJPVAQQX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.32, ALogP 2.33, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): CN(Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: DPDLOPIWFGQFOR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.41, ALogP 4.84, HBA 5, HBD 0, PSA 72.16, QED 0.37
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C(C)c1ccccc1
InChIKey: TWXBBNZGNDAXBJ-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 418.52, ALogP 5.19, HBA 6, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: DHDVVMIYKAPBOC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.53, ALogP 4.24, HBA 7, HBD 2, PSA 111.28, QED 0.3
Compound (SMILES): O=C([O-])CSc1cccc2cccnc12.[Na+]
InChIKey: BAEXGNJDQFRCIC-UHFFFAOYSA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.26, ALogP 2.41, HBA 3, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): CCOC(=O)C1(CCOC)CCN(Cc2ccccc2-c2ccco2)CC1
InChIKey: OASJVKVLPSVSCV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92468 nM (pChEMBL 4.033999919891357)
Descriptors: MW 371.48, ALogP 4.13, HBA 5, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): COc1cc2[nH]c(Cl)c([N+](=O)[O-])c2cc1OC
InChIKey: HQNFLEZDRSVJCN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.64, ALogP 2.75, HBA 4, HBD 1, PSA 77.39, QED 0.68
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)cc1
InChIKey: IXZNOXYOOPANQN-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 446.53, ALogP 4.83, HBA 7, HBD 1, PSA 90.02, QED 0.31
Compound (SMILES): Cc1cc(C(=O)CNCc2ccco2)c(C)n1-c1ccc(F)cc1
InChIKey: LLEXZMRWPGTEDK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.37, ALogP 3.8, HBA 4, HBD 1, PSA 47.17, QED 0.7
Compound (SMILES): CC(C)c1ccc(/C=C(/C#N)c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIKey: HDPUXODXEORBAW-PDGQHHTCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.47, ALogP 4.98, HBA 5, HBD 1, PSA 78.67, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: DXNXFDOTFNJPOQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.4, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CNc1nc(Nc2ccc(C)c(Cl)c2)nc(N)c1[N+](=O)[O-]
InChIKey: XQQZFOLGPKGQRT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.73, ALogP 2.71, HBA 7, HBD 3, PSA 119, QED 0.59
Compound (SMILES): O=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)Nc1ccc(Cl)c(Cl)c1
InChIKey: QDEZDVNUPRLWTD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.41, ALogP 5.1, HBA 6, HBD 1, PSA 60.33, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(OC(=O)Cc2ccccc2)ccc1O
InChIKey: HZTVHRPQCSXXGM-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 284.36, ALogP 3.84, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2nc(O)c3c(C)c(C)sc3n2)c1
InChIKey: OWYDJXVZAYREKI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.6, ALogP 4.59, HBA 8, HBD 1, PSA 109.69, QED 0.37
Compound (SMILES): CCOC(=O)c1cc(C(C)=O)c(=O)n(C)c1N
InChIKey: ZMINDHZDQBHQJT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 238.24, ALogP 0.35, HBA 6, HBD 1, PSA 91.39, QED 0.61
Compound (SMILES): O=C(c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FMRIGRTWZWXEFW-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 510.42, ALogP 4.24, HBA 6, HBD 0, PSA 64.38, QED 0.28
Compound (SMILES): Cc1cc(C(F)(F)F)n2[nH]c(=O)c(N=Nc3ccccc3)c2n1
InChIKey: MSDKABSMDASZQT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.26, ALogP 3.77, HBA 5, HBD 1, PSA 74.88, QED 0.73
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIKey: HAVZNNMYKJKCPM-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 353.81, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): COc1cccc(CNC(=O)CN=C(S)N(Cc2ccccc2)Cc2ccccc2F)c1
InChIKey: MIUSZTONEZYYBT-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 451.57, ALogP 4.44, HBA 3, HBD 2, PSA 53.93, QED 0.29
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)o1
InChIKey: QLYYBGQYQIWCTK-MDWZMJQESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.75, ALogP 2.9, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(-c3sc4nc(C)cc(C)c4c3N)nc2c1
InChIKey: LHXJRPUBIGMCAJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.41, ALogP 4.35, HBA 4, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCCC2)cc1
InChIKey: SNJZFQBMAROCKX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.64, ALogP 3.52, HBA 6, HBD 1, PSA 96.02, QED 0.56
Compound (SMILES): O=C(CCSCCC(=O)Nc1ccccc1F)Nc1ccccc1F
InChIKey: AQBSWEQCLNGOTI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.42, ALogP 4.06, HBA 3, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: NAXDHWXMVXAYBU-RMKNXTFCSA-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 358.49, ALogP 4.38, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIKey: XNZDUZXLPJISGW-JVKBBZCWSA-M
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 = 7995 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.17, ALogP 9.23, HBA 1, HBD 0, PSA 0, QED 0.18
Compound (SMILES): O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCc1ccccc1
InChIKey: IDKVVKISOXIFQL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.55, ALogP 1.21, HBA 7, HBD 1, PSA 102.01, QED 0.57
Compound (SMILES): Cc1ccc2[nH]c(-c3sc4nc(C)ccc4c3N)nc2c1
InChIKey: JSZUFXOHXIQNRZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.38, ALogP 4.04, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)s1
InChIKey: WNJXJSGSNOUIFR-NTEUORMPSA-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 298.37, ALogP 3.15, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc([N+](=O)[O-])o1
InChIKey: QFFGGVPIOKWFJR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.75, ALogP 3.69, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): Cc1cccc(Nc2cc(C)c3c(O)cccc3n2)c1C
InChIKey: LUDUVAWKTNBJCL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.36, ALogP 4.61, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC
InChIKey: CDJJTSXMYMLMBJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.35, ALogP 2.43, HBA 8, HBD 1, PSA 137.71, QED 0.63
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(C)c3)c12
InChIKey: XVVXFBCVVMIHMA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.59, ALogP 4.89, HBA 6, HBD 0, PSA 46.72, QED 0.42
Compound (SMILES): Cc1ccccc1Nc1nc(CSc2nnnn2-c2ccccc2)cs1
InChIKey: HHZMTVRNDIWYMB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.5, ALogP 4.46, HBA 8, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): COc1ccccc1CNCc1cc(Br)ccc1OC.O=C(O)C(=O)O
InChIKey: BTZNWMXDSPIIJY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.23, ALogP 3.76, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CCSC1=NC(/C=C/c2ccc(Cl)cc2Cl)=CC(C)(C)N1
InChIKey: HDYJHMYOCQATSE-SOFGYWHQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.31, ALogP 5.38, HBA 3, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): COC(=O)/C=C1\N=C(Nc2nc(C)cc(C)n2)N(c2ccc(C)c(C)c2)C1=O
InChIKey: OWMRWDGXQKFWPW-YBEGLDIGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.42, ALogP 2.58, HBA 7, HBD 1, PSA 96.78, QED 0.65
Compound (SMILES): c1cc2c(cc1Cn1cnnn1)OCO2
InChIKey: SXCODSDKDIXEKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.19, ALogP 0.45, HBA 6, HBD 0, PSA 62.06, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c[nH]nc2c1)c1ccccc1F
InChIKey: BYZRVJNDNQWHLT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1cc(N2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: GSCIZNQUYSXBGL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 2.85, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: MDKTZKLMCLXHEG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.6, ALogP 3.53, HBA 7, HBD 1, PSA 97.29, QED 0.32
Compound (SMILES): O=C(C[n+]1cc(Br)cc(Br)c1)c1cccc([N+](=O)[O-])c1.[Cl-]
InChIKey: FTSDLFCZKPMWPY-UHFFFAOYSA-M
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 401.03, ALogP 3.29, HBA 3, HBD 0, PSA 64.09, QED 0.34
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c(Sc3ccc(F)cc3)c2N)n1
InChIKey: UHKSHIBWGZYKCL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.4, ALogP 3.46, HBA 6, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): NC(=O)C1CCN(CCS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MCSAWLNKPWKBMX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 330.84, ALogP 1.31, HBA 4, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): CCCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21
InChIKey: IIRBMVZBKDFZFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 493.56, ALogP 2.8, HBA 7, HBD 1, PSA 103.53, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc2ccccc2c1
InChIKey: PCXJUXAJZGKYQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.38, ALogP 5.66, HBA 2, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c1
InChIKey: KZCQGVGHKOBEKS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.5, ALogP 3.59, HBA 7, HBD 1, PSA 108, QED 0.54
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)C1CCCO1
InChIKey: XTENBFNHDUXXOC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 70374 nM (pChEMBL 4.150000095367432)
Descriptors: MW 308.34, ALogP 3.61, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@@H](O)[C@H](c1ccc(OC)c(Br)c1)O2
InChIKey: LSFAWTODWZZGOF-SJORKVTESA-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 379.21, ALogP 3.14, HBA 5, HBD 1, PSA 64.99, QED 0.89
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CCCC1
InChIKey: NPEXLAUGNRPNBM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 445.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 469.56, ALogP 4.11, HBA 8, HBD 0, PSA 89.98, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)C1Nc2ccccc2-c2nnc(SC)nc2O1
InChIKey: SVRHZTFGWDYKCB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.43, ALogP 3.28, HBA 8, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): CCC(C)OC(=O)C1=C(C)NC(=O)CC1c1ccccc1OC
InChIKey: MOOCTZBECICCOY-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 2.91, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC(=O)N1NC(=C2C(=O)N(C)C(=O)N(C)C2=O)CC1c1ccccc1
InChIKey: HPCIYRPJQBJFFL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 342.36, ALogP 0.79, HBA 5, HBD 1, PSA 90.03, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C)nc(S(C)(=O)=O)c1C#N
InChIKey: JIIZVTBDMLWLFG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.29, ALogP 0.84, HBA 6, HBD 0, PSA 97.12, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn23)CC1
InChIKey: UXMUAKSVPGXTKP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.55, ALogP 4.57, HBA 6, HBD 1, PSA 75.94, QED 0.5
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NCc1ccco1
InChIKey: AAQPJNXQFGYYCM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 392.77, ALogP 3.51, HBA 6, HBD 1, PSA 94.57, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(C)=O)c(/C=C/N(C)C)oc2=O)cc1
InChIKey: GRINWRRGVWZKHM-MDZDMXLPSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 10523 nM (pChEMBL 4.980000019073486)
Descriptors: MW 356.38, ALogP 2.64, HBA 6, HBD 1, PSA 88.85, QED 0.8
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1C
InChIKey: AFCCVBSTSKZFDS-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9876 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 3.99, HBA 7, HBD 1, PSA 86.63, QED 0.52
Compound (SMILES): Cc1cccc(N2CC(C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1C
InChIKey: ZSHXWHBEYBEQKU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.54, ALogP 4.36, HBA 7, HBD 0, PSA 89.98, QED 0.29
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIKey: QQSIITNGWSQZQE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.47, ALogP 2.8, HBA 8, HBD 2, PSA 106.35, QED 0.44
Compound (SMILES): CCCOC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3
InChIKey: WCAWXUAMDOWILV-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 304.37, ALogP 2.96, HBA 6, HBD 1, PSA 82.28, QED 0.88
Compound (SMILES): Cc1cc(Br)ccc1N=C(S)Nc1cccc([N+](=O)[O-])c1
InChIKey: AJXCIKXVESDLER-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.24, ALogP 4.7, HBA 3, HBD 2, PSA 67.53, QED 0.27
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)c1
InChIKey: SCGOBCXUGXEJRA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.84, ALogP 5.32, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CCCCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N
InChIKey: LKSXXTHOGBYUMN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.37, ALogP 3.01, HBA 6, HBD 1, PSA 113.68, QED 0.86
Compound (SMILES): O=c1c2c3c(sc2n2cnnc2n1Cc1ccccc1)CN(Cc1ccccc1)CC3
InChIKey: SXTINQDOYQNGBQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.53, ALogP 3.71, HBA 7, HBD 0, PSA 55.43, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc(-c3ccncc3)no2)CC1
InChIKey: LRFCJJDHQVKUBF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.49, ALogP 3.85, HBA 6, HBD 0, PSA 89.19, QED 0.5
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc(-c2nc3ccccc3s2)cs1
InChIKey: BJNWEPVNEVELEF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 372.43, ALogP 2.51, HBA 7, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIKey: KKZSOJQRZCWBTH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.45, ALogP 4.47, HBA 5, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): C=CCNC(S)=NNC(=O)c1csc(C)c1C
InChIKey: MADCDISJWCEUNA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.39, ALogP 2.07, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIKey: QTMNGSXXKPRAJT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 355.46, ALogP 3.94, HBA 3, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): Fc1ccc(/C=C2\CCCC3=C2Nc2ncnn2C3c2ccc(F)cc2)cc1
InChIKey: QLQTYYJYZIXFON-FOWTUZBSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.41, ALogP 5.09, HBA 4, HBD 1, PSA 42.74, QED 0.68
Compound (SMILES): CCOC(=O)/C(=C/c1c(C)n(C)c2ccc([N+](=O)[O-])cc12)C(C)=O
InChIKey: ZCGLQZOKVZMGPE-NTEUORMPSA-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 330.34, ALogP 2.93, HBA 6, HBD 0, PSA 91.44, QED 0.21
Compound (SMILES): CCOC(=O)c1sc2c(c1C)C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: ZYQDQCQYVMWGED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.5, ALogP 5.51, HBA 6, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C)c1
InChIKey: RQDUQIMBIUFWJR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.39, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCOCC2)cc1
InChIKey: JZMQVIHLDJAZFB-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  15660 nM (pChEMBL 4.804999828338623)
Descriptors: MW 439.41, ALogP 4.49, HBA 4, HBD 1, PSA 41.57, QED 0.62