lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1
InChIKey: FOYOYADXADLUCK-FYYLOGMGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 524.8, ALogP 5.46, HBA 5, HBD 0, PSA 62.21, QED 0.45
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4)CC3)ccc2c1=O
InChIKey: HFCYFEYAAATWRI-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 451.53, ALogP 0.89, HBA 7, HBD 2, PSA 99.67, QED 0.53
Compound (SMILES): Cc1cc(OCC(=O)NCCCN(C)C)cc(C)c1Br
InChIKey: GVUMMKJZZLDOJB-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 343.27, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1
InChIKey: WMTZFRIWNRKFRO-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 447.56, ALogP 1.08, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): Cc1c(C(c2cccc([N+](=O)[O-])c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: NOPZQCPXWHJBOH-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 525.57, ALogP 4.08, HBA 9, HBD 1, PSA 117.23, QED 0.26
Compound (SMILES): CCOc1ccc2nc(Cl)c(C3CC(c4ccc(C)cc4)=NN3C(=O)CCC(=O)O)cc2c1
InChIKey: MJDPNQCBCPLHFV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.94, ALogP 5.14, HBA 5, HBD 1, PSA 92.09, QED 0.49
Compound (SMILES): O=C(C[n+]1cc(Br)cc(Br)c1)c1ccccc1.[Br-]
InChIKey: IHGVWCTZQQLPKN-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.04, ALogP 3.38, HBA 1, HBD 0, PSA 20.95, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIKey: LIOLUONQWNYVPK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 374.8, ALogP 3.12, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3nccs3)n2C)c1
InChIKey: YKUZDTMDPYCMJV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 417.56, ALogP 4.01, HBA 8, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): O=C(COC(=O)C1CC1)NCc1ccccc1Cl
InChIKey: MGGRUXRRQSGUGT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.71, ALogP 1.91, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VABYTUKHIXOLGX-XYJTYJFBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 601.77, ALogP 4.02, HBA 7, HBD 1, PSA 92.08, QED 0.28
Compound (SMILES): CCN1CCSc2ccc(C(=O)NCc3ccccc3Br)cc21
InChIKey: OWXJWCRSKDYQMF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.33, ALogP 4.31, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)[nH]n2)cc1C
InChIKey: DQERMNQSYYJNEK-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 = 8076 nM (pChEMBL 5.090000152587891)
Descriptors: MW 335.41, ALogP 4.27, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): c1cncc(-c2nc(-n3ccnc3)c3ccccc3n2)c1
InChIKey: YZPWYOWTOKBUAS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): O=C(O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O
InChIKey: NZNBAVDKVCPHSF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 368.78, ALogP 3.36, HBA 3, HBD 2, PSA 90.47, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCCCCC2)cc1
InChIKey: ZDTLMWZMYBRHMP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 430.96, ALogP 5.52, HBA 5, HBD 0, PSA 63.41, QED 0.55
Compound (SMILES): Cn1cc(Cl)c(-c2nc3ccccc3[nH]2)n1
InChIKey: XTOCCLCPTCJYEU-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 232.67, ALogP 2.62, HBA 3, HBD 1, PSA 46.5, QED 0.7
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XMWJQBFSIQQUGY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.51, ALogP 3.11, HBA 5, HBD 1, PSA 100.62, QED 0.72
Compound (SMILES): N#Cc1cnc2c(-c3ccccc3)c(-c3ccccc3)nn2c1N
InChIKey: XTONNLKORBIHPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.35, ALogP 3.52, HBA 5, HBD 1, PSA 80, QED 0.61
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIKey: XBBDACCLCFWBSI-ZETCQYMHSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 211.22, ALogP 0.14, HBA 5, HBD 3, PSA 92.78, QED 0.49
Compound (SMILES): O=C(O)C1(NS(=O)(=O)c2ccc(F)c(Cl)c2)CCCCC1
InChIKey: XHMNTFYHXUBTJX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.78, ALogP 2.54, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): N#CC1=C2SCN(C3CCCCC3)CN2C(=O)CC1c1ccc(Br)cc1
InChIKey: LCVGJNIKFGEUMF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 432.39, ALogP 4.8, HBA 4, HBD 0, PSA 47.34, QED 0.67
Compound (SMILES): COCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2ccccc2c1=O
InChIKey: HGZCITMLJAIAPL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.51, ALogP 3.37, HBA 7, HBD 1, PSA 90.29, QED 0.24
Compound (SMILES): COc1ccc(C2/C=C\CN(C(=O)C3CCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: ZTCYQUWMIHXYDP-DAXSKMNVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  76070 nM (pChEMBL 4.11899995803833)
Descriptors: MW 436.53, ALogP 4.49, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=N[C@H]1c1ccccc1
InChIKey: GWCIQQNCXLOMKA-NDEPHWFRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.6, ALogP 5.36, HBA 5, HBD 2, PSA 69.72, QED 0.35
Compound (SMILES): CNC(=O)C1(C)C=CC2(CCCCC2)N1C(C)=O
InChIKey: JOCLDERNCXRSGO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.34, ALogP 1.61, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: UUWFXVCDGCPIOF-FLHBEMFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 509.65, ALogP 6.16, HBA 3, HBD 3, PSA 83.22, QED 0.24
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccccc1C(F)(F)F
InChIKey: HEQCVKVKKBIQIR-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 327.26, ALogP 2.3, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21
InChIKey: RYQOGSFEJBUZBX-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.44, ALogP 4.42, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1C
InChIKey: BZNQWNLVDGOABC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 293.35, ALogP 1.32, HBA 8, HBD 0, PSA 82.79, QED 0.61
Compound (SMILES): COC(=O)c1cc(-c2ccc(NC(C)=O)cc2)nc2ccccc12
InChIKey: VAALSUBKGWORHC-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: High-Throughput Screening Assay: Day 1Step 1. Add 50 μl anti-mDial (1:160 dilution in 0.1M NaHCO3 pH 9.6)/well. Incubate overnight at 4° C.Day 2Step 2. Use the plate washer to aspirate anti-mDial and wash plates 4× with PBS 100 μl per well per wash.Step 3. Add 180 μl 3% BSA in 1×PBS. Incubate for 1.5 hrs at room temperatureStep 4. Use the plate washer to aspirate the blocking solution and wash 5× with PBS 300 μl per well.Step 5. Add 50 μl of mDial containing lysate (85 μg) and incubate at RT for 3 hours.Step 6. Aspirate the lysate and wash the plate 5× (100 μl) on the plate washer.Step 7. Add 25 μl PBS to the wells.Step 8. Add 0.5 μL compound per well.Step 9. Add 24.5 μL GFP RAGE tail (125 nM) into each well for 2 hrs at room temperature.Step 10. Aspirate and wash 5× with PBS (100 μL) on the plate washer.Step 11. Add 100 ul PBS in each well.Step 12. Detection: Read on fluorescence plate reader excitation 435 nm and 485 nm emissionCompounds that blocked the binding of RAGE tail to mDial by 50% or more were subjected to 4 point dose response: 10 μM, 1 μM, 0.1 μM and 0.01 μM.Compounds that showed dose dependence were then subjected to secondary screen:Kd DeterminationsA number of representative amino and amido compounds of this invention were or can be tested for their inhibitory activity. The amino and amido compounds of the invention along with their available Kd values, as determined using conventional methods to those skilled in the art, are listed below in Table 1.
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 3.65, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): CC1(C)Cc2nc3sc4c(N(CCO)CCO)ncnc4c3cc2CO1
InChIKey: PFIZFTCBEZUINU-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 374.47, ALogP 1.88, HBA 8, HBD 2, PSA 91.6, QED 0.7
Compound (SMILES): Oc1ccc(Cl)cc1Cc1ccccc1
InChIKey: NCKMMSIFQUPKCK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.68, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): CC(C)CC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: WBFDNGMBMNSBKT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.4, ALogP 3.71, HBA 1, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): CCCCOC(=O)CN1C(=O)c2ccc(C(=O)OCCCC)cc2C1=O
InChIKey: QNQPKIRDJPKNOT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.39, ALogP 2.58, HBA 6, HBD 0, PSA 89.98, QED 0.38
Compound (SMILES): Cc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1
InChIKey: SIBQEDIQAPAOSH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.36, ALogP 4.48, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O
InChIKey: NABCPNHDGMVFAT-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 338.47, ALogP 2.8, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CC1C2(C)OCC(C#N)(C(=N)O2)C1(C#N)C#N
InChIKey: ODRWBZAABDXWPM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.23, ALogP 0.92, HBA 6, HBD 1, PSA 113.68, QED 0.66
Compound (SMILES): COCCn1nnnc1C(c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: FJQMEOHVUQPIET-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.52, ALogP 1.96, HBA 9, HBD 0, PSA 77.77, QED 0.53
Compound (SMILES): COc1cccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)c1
InChIKey: JFCUIBUTWMDABO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 1.04, HBA 6, HBD 0, PSA 58.16, QED 0.71
Compound (SMILES): Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1
InChIKey: CUQOPNSQEJYQLQ-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 434.49, ALogP 5.57, HBA 5, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)c(OC)c1OC
InChIKey: PGBPTDWJSOXTRN-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 467.5, ALogP 3.17, HBA 7, HBD 1, PSA 83.2, QED 0.41
Compound (SMILES): CCCc1cc(C(N)=O)c(NC(=O)c2ccoc2C)s1
InChIKey: CKJLLUXMXMSKGF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.36, ALogP 2.95, HBA 4, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIKey: DGDRGFZSXJAFLE-UOWMMUHJSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 755.77, ALogP 3.94, HBA 16, HBD 0, PSA 190.01, QED 0.08
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)Nc3cccc(OC)c3)c3ccccc23)cc1
InChIKey: HMAZSRNVNQIHKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.45, ALogP 5.25, HBA 5, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): COc1ccc(C(=O)NCCN2CCCC2)cc1.Cl
InChIKey: AEPRJTWCGLZJGE-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 248.33, ALogP 1.52, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)c2ccc(F)cc2)cc1OC
InChIKey: JXULBXDVMDBKIV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.73, ALogP 3.53, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)cc3O)[nH]n2)cc1
InChIKey: JKWGQIKKVNGSSL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 264.33, ALogP 4.07, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: IDWVIKUWKCPSKG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.36, ALogP 1.48, HBA 5, HBD 1, PSA 81.06, QED 0.91
Compound (SMILES): Cc1ccc2[nH]c(SCC3CCCCO3)nc2c1
InChIKey: OHPXLGAVCLQUJW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.38, ALogP 3.53, HBA 3, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)NC2CC2)c1
InChIKey: GJTMSHKGCAACOH-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 239.3, ALogP 1.33, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): Cn1c(SCC(=O)N2CCc3ccccc32)nc2cccnc21
InChIKey: LBSZNNAVIDGYIT-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 324.41, ALogP 2.65, HBA 5, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3cccc(F)c3)o2)c1
InChIKey: NIGSVUNUCMDERC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.29, ALogP 3.14, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N1
InChIKey: CJTPQOPVVDDZST-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.51, ALogP 4.18, HBA 6, HBD 2, PSA 85.25, QED 0.6
Compound (SMILES): C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O
InChIKey: UDKABVSQKJNZBH-DWNQPYOZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.53, ALogP 4.74, HBA 4, HBD 0, PSA 60.44, QED 0.5
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c2cccnc12
InChIKey: KTMNEXSYMQJECT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.5, ALogP 3.14, HBA 5, HBD 0, PSA 62.74, QED 0.66
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: KGHOAEZOEVGKMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.18, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: RSYYJDDKKMHYJX-ITNKIYFISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 651.76, ALogP 4.72, HBA 8, HBD 1, PSA 110.54, QED 0.25
Compound (SMILES): C=CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccco2)C1=S
InChIKey: ANXMIAXZZCAPGA-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 399.47, ALogP 2.8, HBA 5, HBD 1, PSA 75.02, QED 0.54
Compound (SMILES): C=CCSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N
InChIKey: WXUOQHWUVDTDNT-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 310.38, ALogP 3.07, HBA 5, HBD 2, PSA 91.8, QED 0.65
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1
InChIKey: MZUHVPWGQTUABI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.96, ALogP 3.2, HBA 5, HBD 0, PSA 74.76, QED 0.66
Compound (SMILES): C[C@@H](/C=C\c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: UAIYNMRLUHHRMF-FJOGCWAESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.33, ALogP 3.79, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): Cc1cn2c(-c3cccnc3)nnc2s1
InChIKey: DIIMYQKHHIANFX-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 216.27, ALogP 2.16, HBA 5, HBD 0, PSA 43.08, QED 0.63
Compound (SMILES): O=C(NC(=S)NN1CCCCC1c1cccnc1)c1ccc(Br)cc1
InChIKey: QXYNUQHGZFHXKK-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.35, ALogP 3.59, HBA 4, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(Cl)cn1
InChIKey: WNRARTCHRMRSCW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.87, ALogP 2.6, HBA 7, HBD 2, PSA 127.6, QED 0.51
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccs3)c12
InChIKey: FXAAMSINVBCCQT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7001 nM (pChEMBL 5.159999847412109)
Descriptors: MW 332.44, ALogP 3.09, HBA 9, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc(C(=O)NN)cc1
InChIKey: BGEQEYUTSFOFOL-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 314.41, ALogP -0.09, HBA 5, HBD 3, PSA 104.53, QED 0.35
Compound (SMILES): COc1ccc(C(=S)N2CCCC2)cc1
InChIKey: BDSQCHIHUIYHFI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 221.32, ALogP 2.47, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)C2)cc1
InChIKey: DSTSEBDAABLQAL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.57, ALogP 3.68, HBA 5, HBD 2, PSA 108.47, QED 0.56
Compound (SMILES): c1coc(CNc2ncnc3c2oc2ccccc23)c1
InChIKey: WVWBCYNXECAQGJ-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 265.27, ALogP 3.58, HBA 5, HBD 1, PSA 64.09, QED 0.61
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O
InChIKey: FDSDTBUPSURDBL-DKLMTRRASA-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 564.85, ALogP 10.96, HBA 2, HBD 0, PSA 34.14, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)c2cc3cc4ccccc4nc3s2)cc1
InChIKey: DSMQGKVTEFEHMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.48, ALogP 3.08, HBA 6, HBD 2, PSA 97.39, QED 0.49
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(C)c2)S3)CC1
InChIKey: JSXANYJOQKBRSZ-JJIBRWJFSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9932 nM (pChEMBL 5)
Descriptors: MW 464.64, ALogP 3.84, HBA 5, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccco1
InChIKey: SXDQMTWUQXOHAZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.39, ALogP 3.3, HBA 5, HBD 2, PSA 67.08, QED 0.59
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1cccnc1
InChIKey: CGFQAUHJSUOIQO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.33, ALogP 1.17, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1CCc1ccccc1
InChIKey: QMXBFKYFPLOSKK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.37, ALogP 2.37, HBA 5, HBD 2, PSA 99.62, QED 0.89
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIKey: OPMXJHBYTCGQKJ-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 460.52, ALogP 3.95, HBA 8, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): Cc1cc(C(=O)CSC(=S)SC(C)(C)C)ccc1Cl
InChIKey: AKTHGADVIFAPPT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.94, ALogP 5.38, HBA 4, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCC3=CCCCC3)c(O)c2c1
InChIKey: PAGDHJCRLHBFAC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 3.59, HBA 5, HBD 2, PSA 99.6, QED 0.62
Compound (SMILES): O=C1C(O)=C(O)C(=O)C(O)=C1O
InChIKey: DGQOCLATAPFASR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 172.09, ALogP -0.21, HBA 6, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: HJSADCRJJJNTCE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.13, ALogP 2.65, HBA 7, HBD 0, PSA 121.17, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: OPVPGKGADVGKTG-BQBZGAKWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.25, ALogP -1.6, HBA 5, HBD 5, PSA 170.1, QED 0.34
Compound (SMILES): N#CC(Cc1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21
InChIKey: LMDBIYXDSSGXSI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.34, ALogP 2.37, HBA 4, HBD 2, PSA 84.56, QED 0.85
Compound (SMILES): CCCC(=O)Nc1sc(C(=O)Nc2cccc(N)c2)c(C)c1C(=O)OC
InChIKey: WFNIXDMUVPMPSZ-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 375.45, ALogP 3.42, HBA 6, HBD 3, PSA 110.52, QED 0.53
Compound (SMILES): N#Cc1nc(COc2cccc(Cl)c2)oc1NCCc1ccccc1
InChIKey: ZNKKHFYTHFUURP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.81, ALogP 4.43, HBA 5, HBD 1, PSA 71.08, QED 0.68
Compound (SMILES): CCCN1Cc2cccc(C(N)=O)c2C1=O
InChIKey: IPJVKKPTQCQECT-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 218.26, ALogP 1.15, HBA 2, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): Cc1[nH]c2c(C)cccc2c1CCNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIKey: ANRDHWVYRXXUKT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.48, ALogP 4.44, HBA 5, HBD 2, PSA 122.17, QED 0.29
Compound (SMILES): CCCCOc1ccc(CSc2n[nH]c(C)n2)cc1
InChIKey: GICXWAMCPJGHEV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.39, ALogP 3.58, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): O=C(c1ccco1)N1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1
InChIKey: NJEYJUSQLNNSFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.9, ALogP 4.82, HBA 5, HBD 1, PSA 69.81, QED 0.5