lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NNC(C)(C)C)cc1
InChIKey: RWLFVTVAILNYNS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.41, ALogP 2.86, HBA 4, HBD 3, PSA 62.72, QED 0.26
Compound (SMILES): CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(Cc4c[nH]c5ccccc45)C(=O)N23)C1
InChIKey: KEJFEGKATNXCPA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 499.64, ALogP 4.61, HBA 5, HBD 1, PSA 81.13, QED 0.57
Compound (SMILES): COC(=O)CNC(c1ccccc1)c1cc(C)ccc1NC(=O)CNC(=O)OCc1ccccc1
InChIKey: DOSJTEVSWNHNRS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 20045 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.55, ALogP 3.71, HBA 6, HBD 3, PSA 105.76, QED 0.39
Compound (SMILES): COc1ccc(-c2n[nH]c(N)n2)cc1
InChIKey: BKEAHUXWMIWWCP-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.21, ALogP 1.06, HBA 4, HBD 2, PSA 76.82, QED 0.74
Compound (SMILES): COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3nc2s1
InChIKey: POZYRIKUJRWIEI-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.51, ALogP 4.13, HBA 8, HBD 2, PSA 97.62, QED 0.38
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(C4CC4)c3n2)c1
InChIKey: XJOHUMISUWIGOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.36, ALogP 2.58, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: XYQRKDDDBCSWIJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.4, ALogP 1.69, HBA 6, HBD 1, PSA 82.33, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)n[nH]c1C
InChIKey: HBGNROFWFZIUTA-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 442.54, ALogP 3.57, HBA 5, HBD 2, PSA 104.39, QED 0.55
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)CNC(=O)c3ccccc3Cl)nc2s1
InChIKey: HHSPGWJMCHJOMB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.88, ALogP 2.4, HBA 8, HBD 1, PSA 102.66, QED 0.61
Compound (SMILES): CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1
InChIKey: WCKQPPQRFNHPRJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.3, ALogP 3.87, HBA 4, HBD 1, PSA 65.26, QED 0.86
Compound (SMILES): O=C1C2=C(SCCS2)C(=O)N1CCCO
InChIKey: MNGFJSCJWNJLBK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.32, ALogP 0.43, HBA 5, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CCOC(=O)[C@]1(C(/C=C/c2ccco2)NC(=O)OC)CCCC1=O
InChIKey: PJEWOHPILHYSDH-SIYIATDBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.36, ALogP 2.32, HBA 6, HBD 1, PSA 94.84, QED 0.63
Compound (SMILES): Cc1ccc(NC2CC(=O)N(CCc3ccccc3)C2=O)cc1
InChIKey: AQZPIVMASFAHQG-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 308.38, ALogP 2.78, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1cccc2c1N(CCOc1ccc(C(C)(C)C)cc1)C(=O)C2=O
InChIKey: DZIPPLAQWMWVPW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.42, ALogP 3.9, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)c3ccccc3Cl)ccc2n1
InChIKey: CACNOGXKMFVMLC-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 367.88, ALogP 5.3, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)N2CCOCC2)cc1
InChIKey: MUDVGZLIJNRXCN-VMPITWQZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.35, ALogP 2.35, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2c(c1)N(C)CCS2
InChIKey: MQEVKYIOPXUNDM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.41, ALogP 3.79, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1
InChIKey: LLCLXVKBLQIFIN-STZFKDTASA-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 = 73920 nM (pChEMBL 4.130000114440918)
Descriptors: MW 394.47, ALogP 2.43, HBA 6, HBD 2, PSA 73.24, QED 0.76
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3ccccc3c2)c1
InChIKey: KBELRLPFPRQSNA-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 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Br)o3)co2)n1
InChIKey: PNJXMAWAJRNFBO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.24, ALogP 3.61, HBA 8, HBD 0, PSA 95.43, QED 0.35
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)NC3CCCC3)o2)cc1
InChIKey: GLYLSTHFXFHUSC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.82, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: CSMAGCTWZYNGSR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.48, ALogP 2.4, HBA 7, HBD 2, PSA 133.72, QED 0.59
Compound (SMILES): CC(=O)c1cccc2c1N=C(c1[nH]c3ccccc3c1O)C2=O
InChIKey: GTFMKVFDZXKNAM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 304.31, ALogP 3.39, HBA 4, HBD 2, PSA 82.52, QED 0.71
Compound (SMILES): Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1
InChIKey: MPEZDYPJNPJYCX-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 322.32, ALogP 3.34, HBA 5, HBD 1, PSA 90.06, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1-c1ccc(C)cc1
InChIKey: QFKHINRZMMVDBT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.62, ALogP 4.65, HBA 6, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccccc2F)C1
InChIKey: CEWZVDVMIBHMGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 493.56, ALogP 3.98, HBA 7, HBD 0, PSA 73.54, QED 0.42
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIKey: VBSBLNFVVXXVQZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.32, ALogP 3.47, HBA 6, HBD 0, PSA 106.82, QED 0.23
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)(NC(C)=O)C(=O)OCC
InChIKey: UIDUTRDHDVYKSF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.35, ALogP 1.23, HBA 5, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): Cc1ncsc1CCOC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.Cl
InChIKey: XCJMHCSEFNOLDN-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.42, ALogP 2.6, HBA 8, HBD 0, PSA 94.8, QED 0.43
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c2ccccc2N1
InChIKey: SLSOQZCORYIZAN-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 479.51, ALogP 2.31, HBA 6, HBD 2, PSA 121.88, QED 0.5
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)cc(OC)c1OC
InChIKey: NBERUXZWAOWTPH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 499.57, ALogP 5.02, HBA 7, HBD 1, PSA 82.15, QED 0.38
Compound (SMILES): CN(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: HGNHRWBRYORJBZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.51, ALogP 3.79, HBA 6, HBD 0, PSA 68.34, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)c1cccn(Cc2ccccc2)c1=O
InChIKey: FRGOIOYXCQCGET-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.35, ALogP 3.15, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2cnccn2)cc1
InChIKey: IXTIUOXYAHWKHR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 257.25, ALogP 1.36, HBA 4, HBD 2, PSA 92.18, QED 0.86
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: CPDVSDFBVHELLH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.43, ALogP 1.66, HBA 4, HBD 0, PSA 78, QED 0.74
Compound (SMILES): CCc1cccc(NC(=O)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2)c1
InChIKey: QRJDWTDZHJTIFG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.48, ALogP 3.61, HBA 5, HBD 2, PSA 83.96, QED 0.53
Compound (SMILES): COc1ccc(Nc2c3c(nc4ccc(NC(=O)c5ccc(F)cc5)cc24)CCCC3)cc1OC
InChIKey: YIQROFAAUFAIKR-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 471.53, ALogP 6.27, HBA 5, HBD 2, PSA 72.48, QED 0.35
Compound (SMILES): CSc1ccccc1NC(=O)COc1ccc(Cl)cc1C
InChIKey: RDKNXNDFEASFEJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 321.83, ALogP 4.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: HHFCVINVSYBKBF-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 471.58, ALogP 2.73, HBA 6, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): COc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)o2)cc1
InChIKey: NPAMMVFGMVCLGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.41, ALogP 4.4, HBA 8, HBD 1, PSA 106.34, QED 0.46
Compound (SMILES): Cc1ccccc1N1CC(C(=O)Nc2nnc(SCC(=O)Nc3nccs3)s2)CC1=O
InChIKey: OCSPJUZIXYIJDY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.59, ALogP 3.03, HBA 9, HBD 2, PSA 117.18, QED 0.4
Compound (SMILES): CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21
InChIKey: LVSZETJUQCVNOM-HNENSFHCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.48, ALogP 1.95, HBA 5, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): COc1cccc(C2=NC(C)(C)NC(c3ccccc3O)C2)c1
InChIKey: QUYMWGUABGLUAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.4, ALogP 3.66, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C
InChIKey: YUPVPULFYFVWFA-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 389.88, ALogP 3.42, HBA 4, HBD 1, PSA 65.64, QED 0.81
Compound (SMILES): CN(Cc1ccccc1)CC(O)COc1ccc(CNCc2ccc(Cl)s2)cc1
InChIKey: WJBXZNPTDXCVCV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431, ALogP 4.56, HBA 5, HBD 2, PSA 44.73, QED 0.47
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)c1ccc(F)cc1)C(F)(F)F
InChIKey: BYDUPCPCXXJEEO-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 475.44, ALogP 3.94, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: BUBPQHVGIPXLIS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.27, ALogP 2.5, HBA 4, HBD 1, PSA 82.01, QED 0.79
Compound (SMILES): c1ccc(-c2noc(-c3cccnc3)n2)nc1
InChIKey: FHRMCUAJQJVNBE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.22, ALogP 2.19, HBA 5, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): Cn1cccc1/C=C1\SC(Nc2ccccc2)=NC1=O
InChIKey: LCISGORPEYFNGS-RAXLEYEMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.36, ALogP 3.11, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): CC#CCCCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: MRBYHBVROADGPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.28, ALogP 2.52, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: UXPRVYXRHDMOPP-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 240.31, ALogP 3.46, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1cc(C)ccc1OCCOc1c(C)cc(Cl)cc1Cl
InChIKey: QGZUIISLVQVFJB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.23, ALogP 5.08, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): O=c1oc2ccccc2n1CCCOc1ccccc1
InChIKey: UFBFGVIAAKOILU-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 269.3, ALogP 3.06, HBA 4, HBD 0, PSA 44.37, QED 0.67
Compound (SMILES): COc1ccc(NC(S)=NN2CCOCC2)cc1OC
InChIKey: FUNKMGGGRVZIDM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 297.38, ALogP 1.65, HBA 5, HBD 2, PSA 55.32, QED 0.5
Compound (SMILES): Cc1nc(NC(=O)C2CC2)sc1C(=O)Nc1ccccc1Cl
InChIKey: DDUKEPBTDBKOOD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.82, ALogP 3.71, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2c(C)cccc2C)cc1
InChIKey: RBRUGTSUWFUXBB-HZHRSRAPSA-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 440.5, ALogP 5.21, HBA 5, HBD 1, PSA 88.42, QED 0.31
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N(C)Cc1ccccc1
InChIKey: RGYNXURKJRWSHY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.44, ALogP 2.08, HBA 4, HBD 1, PSA 71.41, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1
InChIKey: SBABFWCEKQOOOE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.36, ALogP 4.05, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1
InChIKey: VPPNXHJCHCDRGL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.62, ALogP 4.2, HBA 8, HBD 1, PSA 83.2, QED 0.32
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
InChIKey: CCQAGQNBMHRFKK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.36, ALogP 4.01, HBA 8, HBD 1, PSA 116.36, QED 0.38
Compound (SMILES): O=C1C2C3C=CC(CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)C2C(=O)N1c1ccccc1
InChIKey: SRDBQIYAXDWZJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.45, ALogP 1.39, HBA 7, HBD 1, PSA 135.92, QED 0.3
Compound (SMILES): CCOC(=O)/C(C#N)=C\C1=C(N2CCOCC2)CC(C)(C)OC1
InChIKey: MFTPKKTWMZWTQH-LCYFTJDESA-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 320.39, ALogP 1.78, HBA 6, HBD 0, PSA 71.79, QED 0.45
Compound (SMILES): CC(C)CCNC(=O)CCCc1ccccc1
InChIKey: WNZLONSKZMYBJD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.35, ALogP 3.17, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): COC(=O)c1cccc(NC2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)c1
InChIKey: KDURIVXDXCLLEA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.39, ALogP 2.23, HBA 7, HBD 1, PSA 94.17, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1
InChIKey: WUYGXQBFROTRSW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.55, ALogP 3.27, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): O=C1CCC(C(=O)OCC(=O)N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)N1
InChIKey: DEVFVYMIUVABMX-CAPFRKAQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.53, ALogP 3.63, HBA 5, HBD 1, PSA 88.07, QED 0.69
Compound (SMILES): COc1ccc(CCC(=O)NCc2nc3cccnc3n2Cc2ccc(OC)cc2)cc1
InChIKey: ZSRAEOLDSAPDRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.51, ALogP 3.75, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2cccnc2)c(OC)c1
InChIKey: KFDDKGASDIPLEI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.36, ALogP 2.59, HBA 6, HBD 1, PSA 88.96, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: CVVMLFWUNMQWGQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 307.33, ALogP 2.22, HBA 5, HBD 1, PSA 73.86, QED 0.94
Compound (SMILES): CSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1
InChIKey: KTKNTRYZJYWZQC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.51, ALogP 2.66, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CCCN3Cc2ccccc2)C1=O
InChIKey: QGPFSAWVISDZSY-HAVVHWLPSA-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 451.53, ALogP 4.61, HBA 4, HBD 1, PSA 69.72, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C3CCN(c4ccc(C(C)=O)cc4[N+](=O)[O-])CC3)[nH]n2)cc1
InChIKey: FLATXKIJZOSKEB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 420.47, ALogP 4.58, HBA 6, HBD 1, PSA 101.36, QED 0.36
Compound (SMILES): CC1=C(C)CC2C(=O)N(c3cccc4ccccc34)C(=O)C2C1
InChIKey: IFNZFUWKUUPQTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.38, ALogP 4.08, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCOCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: BIIKJSCRZKWBPK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.35, ALogP 0.06, HBA 7, HBD 1, PSA 85.15, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: ULBTUDRQBQAFHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.92, ALogP 3.1, HBA 5, HBD 1, PSA 73.74, QED 0.71
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: DFDPXSHBDBVUDS-JXMROGBWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.52, ALogP 3.22, HBA 5, HBD 2, PSA 77.67, QED 0.56
Compound (SMILES): CCOC(=O)NC1(NCc2ccccc2)Oc2ccccc2O1
InChIKey: OVBADZUBJQQZFR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.34, ALogP 2.61, HBA 5, HBD 2, PSA 68.82, QED 0.83
Compound (SMILES): O=C(c1ccc(COc2ccccc2Br)o1)N1CCCCCC1
InChIKey: WMIVDCBINGFJRG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.27, ALogP 4.64, HBA 3, HBD 0, PSA 42.68, QED 0.78
Compound (SMILES): CCOc1ccc(-c2nc(CCl)cs2)cc1OC.Cl
InChIKey: MXSXWVQMWRTJJK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.78, ALogP 3.96, HBA 4, HBD 0, PSA 31.35, QED 0.78
Compound (SMILES): COc1ccc(/C=C/c2nc3sc4c(c3c(=O)o2)CCC4)cc1
InChIKey: IEMQWULCWOCDKP-JXMROGBWSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 325.39, ALogP 3.92, HBA 5, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
InChIKey: VWZLPNRBNCVRPK-YKSBVNFPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 496.57, ALogP 3.99, HBA 5, HBD 3, PSA 113.18, QED 0.29
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCCN(C)C)c2n1
InChIKey: WGLBIUCSRUECSH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.53, ALogP 4.37, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): COc1cccc(C2CC(c3cccs3)=NN2C(S)=Nc2ccccc2)c1OC
InChIKey: RDDCVGOWJUENFY-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 423.56, ALogP 5.53, HBA 5, HBD 1, PSA 46.42, QED 0.33
Compound (SMILES): N#Cc1c(Cl)nsc1NN
InChIKey: OVJXTQYKUANUNQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 174.62, ALogP 0.95, HBA 5, HBD 2, PSA 74.73, QED 0.49
Compound (SMILES): CC(C)c1onc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-]
InChIKey: SPEXSCOPIHGICA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 434.5, ALogP 4.25, HBA 6, HBD 0, PSA 92.72, QED 0.43
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1OC(=O)C1CC1
InChIKey: GYGQYYUWPUQNBB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.4, ALogP 2.65, HBA 7, HBD 2, PSA 123.25, QED 0.6
Compound (SMILES): COc1ccc(OCCNC(=O)c2ccccc2OCC(=O)N2CCCCC2)cc1
InChIKey: QMJLWKAEMCPQHM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.49, ALogP 2.9, HBA 5, HBD 1, PSA 77.1, QED 0.64
Compound (SMILES): Cc1nc(O)nc(O)c1NC(=O)c1sc2nc3c(C)cccc3cc2c1N
InChIKey: AYDKAVPPNYJMCT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.42, ALogP 3.1, HBA 8, HBD 4, PSA 134.25, QED 0.42