lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)NC1CCCCC1
InChIKey: KBDOKTJKCAHONB-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 403.53, ALogP 4.51, HBA 4, HBD 2, PSA 62.19, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)CCCC(=O)O)c1-c1nc2ccccc2s1
InChIKey: IUFONPOAOBCFQO-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 360.46, ALogP 4.53, HBA 5, HBD 2, PSA 79.29, QED 0.68
Compound (SMILES): CCCN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: VKBUYHLFYCQFIJ-LCYFTJDESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.45, ALogP 3.69, HBA 4, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CSc1n[nH]c2c3cc(F)ccc3nc-2n1
InChIKey: BOLQQNYEKNNMDI-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.46, ALogP 4.2, HBA 5, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): COc1cccc(/C=C2\N=C(C3CCCCC3)OC2=O)c1OC
InChIKey: SEJQWJJSQPPHLM-KAMYIIQDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.37, ALogP 3.58, HBA 5, HBD 0, PSA 57.12, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIKey: RKRMYXYNEHATGY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 478.16, ALogP 1.62, HBA 4, HBD 1, PSA 97.54, QED 0.52
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCCC2)o1
InChIKey: IVZZGKGCEUHMED-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 410.88, ALogP 2.13, HBA 7, HBD 1, PSA 97.56, QED 0.67
Compound (SMILES): COc1cccc(-c2nc(NCCNC(C)=O)c3ccccc3n2)c1
InChIKey: GRCZXEWKEOSWQS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.4, ALogP 2.85, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c1
InChIKey: RNEDKGKIELXIAV-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 378.86, ALogP 5.22, HBA 3, HBD 1, PSA 59.06, QED 0.64
Compound (SMILES): O=C(O)c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1
InChIKey: LIYZIZRMJOSGGE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.33, ALogP 3.06, HBA 5, HBD 2, PSA 92.01, QED 0.7
Compound (SMILES): COC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1ccc(C)c(C)c1
InChIKey: LAQJMVQMAISTQM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.45, ALogP 4.05, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIKey: ACCPUSAOYYQAIQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.3, ALogP 2.22, HBA 8, HBD 0, PSA 83.94, QED 0.46
Compound (SMILES): O=C(Cn1cnc2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: BNSBTGHLMMXSRC-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 404.39, ALogP 3.53, HBA 5, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIKey: FCGICWBCSQZERW-XCVCLJGOSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 20679 nM (pChEMBL 4.679999828338623)
Descriptors: MW 404.4, ALogP 1.4, HBA 5, HBD 4, PSA 149.87, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(OC)c2)NC(=O)NC1C
InChIKey: DOQBMWJFKCZNSN-CMDGGOBGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.39, ALogP 1.77, HBA 6, HBD 2, PSA 102.96, QED 0.56
Compound (SMILES): CC1=NN(C(=O)c2ccccc2Br)C(O)(c2cccnc2)C1
InChIKey: XPIJWYPCTSEGHG-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 360.21, ALogP 2.91, HBA 4, HBD 1, PSA 65.79, QED 0.9
Compound (SMILES): CC(NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O
InChIKey: HGYAMJBKPQSFID-UKTHLTGXSA-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 373.32, ALogP 1.55, HBA 6, HBD 3, PSA 151.78, QED 0.38
Compound (SMILES): Cl.N=c1ccn(Cc2cccc(F)c2)cc1
InChIKey: HYSAAGHNUHSGGO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 202.23, ALogP 2.15, HBA 2, HBD 1, PSA 28.78, QED 0.77
Compound (SMILES): NNC(=O)CNc1cccc(Br)c1
InChIKey: DTNPEGXILXIBQR-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 244.09, ALogP 0.85, HBA 3, HBD 3, PSA 67.15, QED 0.42
Compound (SMILES): COc1ccccc1-c1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: WRPNISAZBRTHBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.54, ALogP 1.09, HBA 10, HBD 1, PSA 117.34, QED 0.4
Compound (SMILES): CC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12
InChIKey: BXPKODYFDBLUNR-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 275.26, ALogP 1.99, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIKey: IJCINSUMZHEUDO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.49, ALogP 3.13, HBA 6, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: YBGZGYCVSXOQES-LFIBNONCSA-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 513.62, ALogP 5.06, HBA 6, HBD 2, PSA 96.33, QED 0.31
Compound (SMILES): O=C(Oc1nsnc1N1CCOCC1)c1ccccc1
InChIKey: RQOPSFJRTNGANZ-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 291.33, ALogP 1.59, HBA 7, HBD 0, PSA 64.55, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC(c1ccccc1)C1(C(=O)c3ccccc3C1=O)C2c1cccc([N+](=O)[O-])c1
InChIKey: OKLOBSACDDNZGO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 529.5, ALogP 5.33, HBA 7, HBD 0, PSA 120.65, QED 0.2
Compound (SMILES): COc1cc2cc(CN(Cc3nnnn3C3CCCC3)C3CCCC3)c(O)nc2cc1OC
InChIKey: IMHQKAVPQNYKRC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.56, ALogP 4, HBA 9, HBD 1, PSA 98.42, QED 0.55
Compound (SMILES): CC(=O)CCc1c(C)nc2ccc(C)cc2c1Cl
InChIKey: JJTHOZONPXZBEY-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 261.75, ALogP 4.03, HBA 2, HBD 0, PSA 29.96, QED 0.84
Compound (SMILES): CC[N+](CC)(CC#Cc1ccccc1)CC#Cc1ccccc1.[Br-]
InChIKey: AKCPHEOXTUKHHY-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.44, ALogP 3.95, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccn1
InChIKey: VYBODRXOUCZKEV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 2.97, HBA 6, HBD 1, PSA 86.88, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)c2c(C)nc3ccccn23)c1
InChIKey: ODAVLIHEFNQTRP-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 265.32, ALogP 3.2, HBA 3, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): O=C(CSc1nc[nH]n1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: WZDIYHCURBHBNY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.85, ALogP 3.52, HBA 6, HBD 1, PSA 87.38, QED 0.68
Compound (SMILES): CC(NC(=O)C1CC12CCC2)c1ccccc1
InChIKey: RHZCAGRSRUWWDU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.32, ALogP 3.05, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1
InChIKey: IRMQXCPCVATIJC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 372.38, ALogP 3.27, HBA 6, HBD 0, PSA 102.89, QED 0.45
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2
InChIKey: VLARSQDLYQPSIT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.99, ALogP 3.51, HBA 5, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): Cc1ccc(-c2ccc(OC(=O)c3ccc(O)nc3)c(C)c2)cc1
InChIKey: JCKNEFGXEIEZAD-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71507 nM (pChEMBL 4.145999908447266)
Descriptors: MW 319.36, ALogP 4.29, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)nn1)NCc1ccco1
InChIKey: NBBOHXPXMBGODN-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 326.38, ALogP 2.54, HBA 6, HBD 1, PSA 80.91, QED 0.7
Compound (SMILES): O=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: XSVSSUPFXSCSCM-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 467.55, ALogP 2.59, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)C(c3ccccc3)C(C(=O)c3ccccc3)=C12
InChIKey: HYXZFKYHXRVYIG-HBHOUVCGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 580.64, ALogP 4.13, HBA 8, HBD 1, PSA 113.45, QED 0.25
Compound (SMILES): CCOc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc(OCC)c1OCC
InChIKey: CBQCMJFMRYSLPD-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 449.46, ALogP 0.9, HBA 11, HBD 1, PSA 141.08, QED 0.41
Compound (SMILES): CCCCC(CC)CNC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: FXQZRBHFNJUPDH-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 367.47, ALogP 2.72, HBA 6, HBD 1, PSA 102.16, QED 0.69
Compound (SMILES): CCn1nnnc1SCC(=O)NCc1cccs1
InChIKey: MIJUCRZDWIVOSQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.38, ALogP 1.16, HBA 7, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: CLUNZLMEORKZJD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.31, ALogP 2.98, HBA 5, HBD 1, PSA 99.18, QED 0.29
Compound (SMILES): CCCCN(C)C(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: XRSQECNTGZHVHC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.95, ALogP 5.12, HBA 3, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC
InChIKey: UEOBWABPEVGSNM-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 317.43, ALogP 3.74, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC(N)=O
InChIKey: VMXCLWQYMKHEFZ-VOTSOKGWSA-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 411.25, ALogP 2.3, HBA 6, HBD 2, PSA 116.31, QED 0.56
Compound (SMILES): O=C(CCl)N(Cc1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIKey: BAVAUGIEJMPUOB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.18, ALogP 4.02, HBA 3, HBD 0, PSA 63.45, QED 0.47
Compound (SMILES): CCCc1c(O)nc2ccc(C)cc2c1C
InChIKey: DNMURKUHEIAJOH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 215.3, ALogP 3.51, HBA 2, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): NNC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIKey: JPNPFHNYFAIFNH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.48, ALogP 2.75, HBA 6, HBD 2, PSA 84.14, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(O)cc1)C(=O)N2C
InChIKey: DLEHJJPGKGNIMC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.4, ALogP 3.72, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): Cc1ccc(N=C(S)NC2CCCC2)c(C)c1
InChIKey: YBCMFEJAAHOTDD-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 248.39, ALogP 3.75, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=P(O)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)C(F)(F)F
InChIKey: DDMKGQFAWYUEEW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 382.22, ALogP 5.12, HBA 3, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): CCc1nc2ccc(C(=O)NC3CCC(C)CC3)cc2nc1CC
InChIKey: DOTNCHAVVTWORT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.46, ALogP 4.06, HBA 3, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): CCOc1ccccc1N(C)C(=O)Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O
InChIKey: NFIRJXTXVNCZHP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.42, ALogP 3.25, HBA 7, HBD 0, PSA 90.46, QED 0.47
Compound (SMILES): COc1ccc(OC)c(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)c1
InChIKey: PASLVDANCAJCEE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.51, ALogP 3.53, HBA 7, HBD 1, PSA 107.73, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1F)C1COc2ccccc2O1
InChIKey: IXTPJKCIPOZENB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.26, ALogP 2.6, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): C/C(NCc1ccco1)=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: QRCIKEPMEIOVPE-KAMYIIQDSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.37, ALogP 2.05, HBA 5, HBD 2, PSA 91.65, QED 0.65
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2
InChIKey: QCENOXVIBBGLDV-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 413.47, ALogP 4.52, HBA 2, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): O=C(CCCCl)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIKey: HJSWUMGXUDRBDH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.82, ALogP 3.54, HBA 5, HBD 1, PSA 60.45, QED 0.85
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: HHXYDJKCWCRQHH-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 353.47, ALogP 3.81, HBA 4, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): CN(c1ccc(OCC(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BDRDWDBBQLQURQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.91, ALogP 2.4, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): CCCCNc1cnn(-c2ccccc2)c(=O)c1Cl
InChIKey: JCTAHTXBEAMDKO-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 277.76, ALogP 3.1, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): CCCCn1nc(NC(=O)CC)c2cc3cc(OC)ccc3nc21
InChIKey: BIFSGKZLPBOGHD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 3.74, HBA 5, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): Cc1cc(C=O)c(C)n1C1CCCCC1
InChIKey: HRRUKGPVBSKOJH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 205.3, ALogP 3.42, HBA 2, HBD 0, PSA 22, QED 0.68
Compound (SMILES): c1ccc(-c2nnc3ccc(N4CCCC4)nn23)cc1
InChIKey: ILDYPYBZGWEVJY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.32, ALogP 2.39, HBA 5, HBD 0, PSA 46.32, QED 0.71
Compound (SMILES): CCOc1ccc(C(=O)NCCc2sc(-c3ccc(C)cc3)nc2C)cc1
InChIKey: QQTDNPMWZAMLID-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.51, ALogP 4.8, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1cccc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1
InChIKey: AMHDMNUWSHUTLS-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 297.36, ALogP 2.61, HBA 4, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): CN1C(=O)C(=C(N)COc2ccccc2)C(=O)N(C)C1=O
InChIKey: BVOPBTAQOJFTBL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.29, ALogP 0.33, HBA 5, HBD 1, PSA 92.94, QED 0.64
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)OCCO2
InChIKey: KPDOZWMLNDDCDJ-DUXPYHPUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 206.2, ALogP 1.56, HBA 3, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(S(=O)(=O)CC(N)=O)nc3ccccc32)cc1[N+](=O)[O-]
InChIKey: YQXCZXLDHAHDSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.4, ALogP 1.26, HBA 8, HBD 1, PSA 147.42, QED 0.46
Compound (SMILES): O=C(NCCNC1CCC(c2ccccc2)CC1)c1cccs1
InChIKey: ZZBWAPSFQQHTNP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  334.7 nM (pChEMBL 6.474999904632568)
Descriptors: MW 328.48, ALogP 3.79, HBA 3, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1nonc1NC(=O)CSc1nc2ccccc2cc1C#N
InChIKey: CITIEHAUKMRRBO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.35, ALogP 2.53, HBA 7, HBD 1, PSA 104.7, QED 0.73
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccncc2)CC1
InChIKey: APEBDBHIKMWDTO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.48, ALogP 3.7, HBA 5, HBD 0, PSA 51.66, QED 0.67
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: REZCMAUNHFSXNS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.35, ALogP 4.78, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): O=C(N1CCN(c2ccccc2F)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: YLDHXUJVRLNQAE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.46, ALogP 3.69, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1cccs1
InChIKey: OLDVDJQUHBWWJB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.81, ALogP 4.06, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): COc1cccc(-c2ccc(SCc3ccccn3)nn2)c1
InChIKey: BCBBDMANXLSFSD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.39, ALogP 3.84, HBA 5, HBD 0, PSA 47.9, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1.Cl
InChIKey: MBMFYLAFTURXQP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.61, ALogP 1.28, HBA 8, HBD 1, PSA 91.78, QED 0.56
Compound (SMILES): COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1-n1cnnn1
InChIKey: QDIPDVLYDAZMQE-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 = 10 nM (pChEMBL 8)
Descriptors: MW 476.95, ALogP 2.36, HBA 8, HBD 1, PSA 119.31, QED 0.58
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: OIIZPUNMSMSPDL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.72, ALogP 3.07, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIKey: AZFKSNWULDYMDD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 514.56, ALogP 4.82, HBA 5, HBD 3, PSA 127.36, QED 0.2
Compound (SMILES): O=C(COC(=O)C1(c2ccccc2F)CCCC1)NCc1cccs1
InChIKey: OMTJBKHTKYEBHC-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 361.44, ALogP 3.56, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): C=CCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
InChIKey: BSGMDKVANZZYAC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.39, ALogP 3.89, HBA 5, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIKey: LGMGLBCCVFFSHU-WBPHRXDCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.59, ALogP 2.78, HBA 5, HBD 2, PSA 108.57, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1cc(Cl)ccc1Cl
InChIKey: JIVSLCKOJZYOTP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.15, ALogP 3.13, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): Cc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: YDLTXQKVPJNCPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.49, ALogP 3.41, HBA 5, HBD 1, PSA 109.62, QED 0.43
Compound (SMILES): O=C(Nc1nc(COc2ccccc2)cs1)c1ccccc1F
InChIKey: QFIZWLHOOMPEPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.37, ALogP 4.11, HBA 4, HBD 1, PSA 51.22, QED 0.77