lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)c1ccccc1O)c1ccccc1
InChIKey: XCKFSPDEIVZBOH-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 241.29, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CCCOc1ccc2c(c1)C(=NN=C(N)N)c1cc(OCCC)ccc1-2.Cl
InChIKey: LKADEPWNMWHPAD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.44, ALogP 3.27, HBA 4, HBD 2, PSA 95.22, QED 0.39
Compound (SMILES): Cc1ccccc1-n1nnnc1SCc1cc(=O)n2ccsc2n1
InChIKey: AVLLZEDGRZHCTI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.44, ALogP 2.33, HBA 9, HBD 0, PSA 77.97, QED 0.52
Compound (SMILES): CCCC(=O)c1cc(F)c(N2CCN(C(=O)OCC)CC2)cc1C
InChIKey: AUAZFCHKRGVFTE-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 336.41, ALogP 3.4, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIKey: MTHCGFDWRVNWAL-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 25655 nM (pChEMBL 4.590000152587891)
Descriptors: MW 266.34, ALogP 4.37, HBA 3, HBD 1, PSA 52.05, QED 0.67
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)cc1
InChIKey: IETCNVRDGQZRCU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 528.66, ALogP 5.74, HBA 9, HBD 2, PSA 93.96, QED 0.22
Compound (SMILES): N#Cc1c(N)n(CCOC(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12
InChIKey: RDJLRLHSBCSLCK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.37, ALogP 2.8, HBA 9, HBD 1, PSA 149.96, QED 0.3
Compound (SMILES): C=CCN=C(S)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: YWNJAFHGCRJSFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.51, ALogP 3.05, HBA 3, HBD 2, PSA 61.77, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1
InChIKey: JWRRFMCMBZQAST-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.54, ALogP 2.23, HBA 6, HBD 2, PSA 113.5, QED 0.72
Compound (SMILES): Clc1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3
InChIKey: MMYZCUJNSIQILW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.88, ALogP 4.21, HBA 4, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3cccn3-c3c(C)cccc3C)C(=O)N=C2S1
InChIKey: JVCPNHWJMDJPKX-XGXACIPPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 4.12, HBA 5, HBD 1, PSA 73.81, QED 0.82
Compound (SMILES): COc1ccc(N(C(C)C(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1
InChIKey: MQTVUKPEMKBZFB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 430.57, ALogP 3.33, HBA 4, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): Cc1ccccc1CSc1ncnc2ccccc12
InChIKey: FUXMDUGITJFSRD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.37, ALogP 4.23, HBA 3, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(-c3ccccc3Cl)o1)=NCC2
InChIKey: ZZYSJYAANFFYOZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.83, ALogP 5.01, HBA 4, HBD 0, PSA 43.96, QED 0.65
Compound (SMILES): Cc1ccc(C)c(-c2nnc(OCC(=O)Nc3cc(C)on3)c3ccccc23)c1
InChIKey: GXCYHMJIVPJHFD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.43, ALogP 4.23, HBA 6, HBD 1, PSA 90.14, QED 0.55
Compound (SMILES): Fc1ccccc1CSc1nc2ccccc2[nH]1
InChIKey: AKMOKJMVQGLKRF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.32, ALogP 3.99, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC1(C)Cc2nc3nc(SCC(=O)NCCc4ccccc4)n(-c4ccccc4)c(=O)c3cc2CO1
InChIKey: PDXJMSIZQKBCGY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 500.62, ALogP 4.08, HBA 7, HBD 1, PSA 86.11, QED 0.3
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)CC1
InChIKey: FTEMFAPWAGSRTN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.48, ALogP 1.25, HBA 6, HBD 1, PSA 99.68, QED 0.84
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1nncs1
InChIKey: HGXRCVYBSRAKOW-ONEGZZNKSA-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 237.31, ALogP 2.25, HBA 5, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)CCc2c(C)nc3ncnn3c2C)cc1
InChIKey: QKAMNVQQGNCXAF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.4, ALogP 2, HBA 6, HBD 1, PSA 81.41, QED 0.74
Compound (SMILES): Cl.Nc1ccccc1Sc1nc2ccccc2[nH]1
InChIKey: QKUCHIOJLGVHCP-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 241.32, ALogP 3.3, HBA 3, HBD 2, PSA 54.7, QED 0.68
Compound (SMILES): N#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccccc1Cl
InChIKey: LTPFVDLZFHHLSK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.81, ALogP 4.51, HBA 3, HBD 1, PSA 59.04, QED 0.83
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1cccs1
InChIKey: VBJJRZFKAFPTCX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.48, ALogP 4.22, HBA 6, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): N#CCCNc1ccc(OCCC#N)cc1
InChIKey: HABBHIXUJBRQCP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 215.26, ALogP 2.3, HBA 4, HBD 1, PSA 68.84, QED 0.74
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3cccc(OC)c3OC)cc2)cc1
InChIKey: PFJLEIVGJLLYHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.57, ALogP 4.18, HBA 6, HBD 1, PSA 94.17, QED 0.46
Compound (SMILES): COc1cccc2cc(-c3cc(=O)oc4cc(C)c(O)cc34)oc12
InChIKey: CSTLCBRZGZFLDQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.32, ALogP 4.23, HBA 5, HBD 1, PSA 72.81, QED 0.56
Compound (SMILES): Cc1nc2cc(NCc3ccc(Cl)cc3)ccc2n1C
InChIKey: OECZVBJQWGUDON-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 285.78, ALogP 4.15, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): CC(C)C(=O)Nc1ccc(N2CCCC2)cc1
InChIKey: OXLUOLIRIUFVTL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.33, ALogP 2.88, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C1CC(c2cccnc2)c2cc3c(cc2N1)OCO3
InChIKey: XHZXTTLZXWJYCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.27, ALogP 2.28, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NCCC(C)C)Cc2cccs2)c(O)c1
InChIKey: LLHNTMGCPULCEF-CMDGGOBGSA-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 444.55, ALogP 3.39, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): Fc1cnc(N2CCN(c3ccccc3)CC2)nc1N1CCN(c2ccccc2)CC1
InChIKey: SODCEZKWQFNCHA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.52, ALogP 3.27, HBA 6, HBD 0, PSA 38.74, QED 0.65
Compound (SMILES): CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(OC)cc1
InChIKey: OXBDPSMZJHMRRS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 470.55, ALogP 3.23, HBA 9, HBD 1, PSA 104.57, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c(C)c1
InChIKey: BFALPRBNGMGJNB-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 432.57, ALogP 3.65, HBA 7, HBD 1, PSA 92.26, QED 0.58
Compound (SMILES): O=C(CC1CCCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1
InChIKey: NLFNWEYWUMEBOV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.64, ALogP 4.2, HBA 6, HBD 0, PSA 96.61, QED 0.61
Compound (SMILES): C=CCOc1ccc(Br)cc1CNCC.Cl
InChIKey: WAJJWQPZCGWKBI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
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 > 71550 nM (pChEMBL 4.144999980926514)
Descriptors: MW 270.17, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): C=CCOc1ccc(Br)cc1CNCC.Cl
InChIKey: WAJJWQPZCGWKBI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
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 > 71550 nM (pChEMBL 4.144999980926514)
Descriptors: MW 270.17, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): O=P(O)(O)CCc1ccc(O)c(O)c1
InChIKey: HLMBWSDLIBEUBX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measured for every 5 secs upto 500 secs by spectrophotometry analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 218.15, ALogP 0.82, HBA 3, HBD 4, PSA 97.99, QED 0.44
Compound (SMILES): COc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)cc2c1
InChIKey: IDDDFTLUZLYJJA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 411 residues) expressed in Escherichia coli BL21 (DE3) using GNGDpYMPMSPKS as phosphopeptide substrate incubated for 30 mins by malachite green reagent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.32, ALogP 0.74, HBA 5, HBD 2, PSA 95.94, QED 0.85
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIKey: VDNLFJGJEQUWRB-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 973.67, ALogP 9, HBA 4, HBD 2, PSA 87.74, QED 0.09
Compound (SMILES): Nc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIKey: LQUCSXOZWDCBQC-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIKey: OBFSYBSKXOCXQH-UHFFFAOYSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.41, ALogP 2.87, HBA 7, HBD 4, PSA 163.86, QED 0.27
Compound (SMILES): CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
InChIKey: KQXDHUJYNAXLNZ-XQSDOZFQSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta-Catenin/TCF4 protein-protein interaction in human HEK293T cells incubated for 24 hrs by RT-PCR analysis
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 751.01, ALogP 6.19, HBA 10, HBD 4, PSA 161.21, QED 0.17
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2C1=O
InChIKey: IHBOEHLUIBMBMY-YPKPFQOOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 342.33, ALogP 1.9, HBA 5, HBD 3, PSA 112.57, QED 0.54
Compound (SMILES): O=S(=O)(O)Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChIKey: DULQFFCIVGYOFH-OWOJBTEDSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.31, ALogP 2.45, HBA 5, HBD 3, PSA 104.06, QED 0.59
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): S=C1NCc2ccccc2N1
InChIKey: VGNAMTKXQSLQJZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.23, ALogP 1.49, HBA 1, HBD 2, PSA 24.06, QED 0.57
Compound (SMILES): N#Cc1ccc(Nc2ccnc3ccc(-c4ccc(Cl)cc4)cc23)cc1
InChIKey: VBCUFNWLUJXTRM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 355.83, ALogP 6.17, HBA 3, HBD 1, PSA 48.71, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ccnc4ccc(-c5ccc(Cl)cc5)cc34)cc2)CC1
InChIKey: OOVIIDNGMFZNKV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.98, ALogP 5.69, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccc3nccc(Nc4cc(Cl)ccc4O)c3c2)cc1
InChIKey: PXNPRPSSJLMRRN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 360.84, ALogP 6.31, HBA 3, HBD 2, PSA 45.15, QED 0.42
Compound (SMILES): Cc1ccc(-c2ccc3nccc(Nc4ccc(O)cc4)c3c2)cc1
InChIKey: NPXHXMOCXQWUJM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 5.66, HBA 3, HBD 2, PSA 45.15, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc3nccc(Nc4ccc(C#N)cc4)c3c2)cc1
InChIKey: QYAXSXIJHHOIDS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 335.41, ALogP 5.83, HBA 3, HBD 1, PSA 48.71, QED 0.51
Compound (SMILES): COc1c(Cl)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: JQUTUFUVQNZOGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.05, ALogP 5.33, HBA 6, HBD 1, PSA 77.1, QED 0.32
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: UUROSJLZNDSXRF-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in uptake of [3H]CE from [3H]CE-HDL by by liquid scintillation counting method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 583.71, ALogP 4.05, HBA 8, HBD 2, PSA 123.27, QED 0.27
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)NC1CC1
InChIKey: GCBLXOYMYLHGMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 573.69, ALogP 4.57, HBA 7, HBD 2, PSA 106.2, QED 0.27
Compound (SMILES): COc1c(NC(=O)/C(=N/O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: JEGCITZKCCZDDI-QVAGMWBUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.72, ALogP 4.05, HBA 9, HBD 3, PSA 138.79, QED 0.18
Compound (SMILES): COc1c(NC(=O)C(O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: NIVRDLOXIPGGEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 585.72, ALogP 3.9, HBA 8, HBD 3, PSA 126.43, QED 0.33
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(Cl)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: KQVLCYKGZVIILC-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 542.97, ALogP 7.06, HBA 6, HBD 1, PSA 83.03, QED 0.23
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(-c4ccnc(Cl)c4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: USVLPTCCOLDCMP-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 542.97, ALogP 7.06, HBA 6, HBD 1, PSA 83.03, QED 0.23
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: RXHOSXWWMGMFAO-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin as substrate by fluorescence plate reader
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.54, ALogP 5.99, HBA 7, HBD 2, PSA 109.05, QED 0.28
Compound (SMILES): Cc1nc2nc(-c3ccccc3Cl)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: COMQMEVPZHAYNF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1nc2nc(-c3cccc(Cl)c3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: VNOFZYBBBYXZEJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DDEPLNNIMHQSQJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1ccc(-c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)cc1
InChIKey: ZHSHMJCWINSXOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): COc1cccc(-c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)c1
InChIKey: XLXLHHACKNFXDK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)c(C(F)(F)F)c2)cc2[nH]cnc12
InChIKey: LBVYCMHCZWZKPI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.36, ALogP 5.09, HBA 4, HBD 1, PSA 74.59, QED 0.52
Compound (SMILES): CCNc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F
InChIKey: ZVLCUHGDBNNFDB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.3, ALogP 3.95, HBA 4, HBD 2, PSA 77.39, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F
InChIKey: RTYPDZWNEFAGDW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.28, ALogP 3.47, HBA 4, HBD 2, PSA 94.46, QED 0.74
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3CCN3CCOCC3)c(C#N)n2)cc1C(F)(F)F
InChIKey: IAWRDJJFHSITBE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 445.45, ALogP 3.72, HBA 7, HBD 0, PSA 76.2, QED 0.58
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3CCN(C)C)c(C#N)n2)cc1C(F)(F)F
InChIKey: RRMXUWDXELAZMR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 403.41, ALogP 3.95, HBA 6, HBD 0, PSA 66.97, QED 0.62
Compound (SMILES): Cc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1.Cl
InChIKey: WVNJYGNOECSHLP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 409.49, ALogP 2.69, HBA 4, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1.Cl
InChIKey: WCSLITXVJWGIQJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.49, ALogP 2.39, HBA 5, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1.Cl
InChIKey: GACYNWYWIWEQOQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.54, ALogP 3.17, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1OC.Cl
InChIKey: LVIULHKIWXEHDU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.51, ALogP 2.4, HBA 6, HBD 4, PSA 125.99, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CC1)C(C)(C)C
InChIKey: VSWNKIKSBPLAQK-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.48, ALogP 1.98, HBA 5, HBD 4, PSA 120, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCC1)C(C)(C)C
InChIKey: PNVORSZMKMJXAI-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.51, ALogP 2.37, HBA 5, HBD 4, PSA 120, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)C
InChIKey: XLNNMWNNJVDAMT-IBGZPJMESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.51, ALogP 2.37, HBA 5, HBD 4, PSA 120, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H](C)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: WYAJFNPGYGFVHU-ZDUSSCGKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 392.46, ALogP 1.73, HBA 5, HBD 4, PSA 120, QED 0.4
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]
InChIKey: YGEIMSMISRCBFF-UHFFFAOYSA-M
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Inhibition of LuxR-dependent quorum sensing in Vibrio fischeri assessed as reduction of 3-oxo-C6-HSL-induced bioluminescence intensity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc2ccccc2c1
InChIKey: AYEDDKSSHXVWOY-YBFXNURJSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of GTPase activity of Dynamin 1
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.32, ALogP 3.01, HBA 4, HBD 3, PSA 81.92, QED 0.4
Compound (SMILES): C/C=C(\C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: JGGAGJGEZQIQKI-OURLZKMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.6, ALogP 5.25, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CCC(C)(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: HYRLUFRAIZNHCE-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.65, ALogP 5.51, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)C)c2)CCCCC1
InChIKey: CRIKADMEFALWEC-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 472.62, ALogP 5.02, HBA 3, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N(C)C)c2)CCCCC1
InChIKey: WJBYIOPHMFCESO-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 459.58, ALogP 3.89, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1cn(Cc2cccc(Cl)c2)nn1
InChIKey: LMMXCOUUSOBOAF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain membrane
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 423.95, ALogP 3.62, HBA 5, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccc3nccc(Nc4cccc(C)c4C)c3c2)cc1
InChIKey: KZAUGELBXZQFOM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 338.45, ALogP 6.57, HBA 2, HBD 1, PSA 24.92, QED 0.46
Compound (SMILES): Oc1ccc(Cl)cc1Nc1ccnc2ccc(-c3ccccc3)cc12
InChIKey: BJWMDPZDQJVEFN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 346.82, ALogP 6, HBA 3, HBD 2, PSA 45.15, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccsc5)cc34)cc2)CC1
InChIKey: RDQOKHHIOBETQG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 400.55, ALogP 5.46, HBA 5, HBD 1, PSA 31.4, QED 0.49
Compound (SMILES): COc1c(NC(=O)Cc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: JLCFXFHQOHKZNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 569.72, ALogP 4.41, HBA 7, HBD 2, PSA 106.2, QED 0.37
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(Nc3ccncn3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: UJXXDZNSOYGBGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 547.64, ALogP 4.87, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(Nc3ccncc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: PFXHSJRHNSRFIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.65, ALogP 5.48, HBA 7, HBD 3, PSA 126.49, QED 0.2
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: CXJOVIBONXRCNI-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 524.53, ALogP 5.38, HBA 8, HBD 2, PSA 121.94, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnc(N)nc4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: LIKSPUHPDSNOHY-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.53, ALogP 5.38, HBA 8, HBD 2, PSA 121.94, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCNCC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VVYUVUVFTYVYIG-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein as substrate by fluorescence plate reader
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 559.1, ALogP 5.45, HBA 8, HBD 2, PSA 98.3, QED 0.28
Compound (SMILES): COc1ccc(-c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)cc1
InChIKey: UZHXVSYCJNPPMT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: AXPSSBPJXIUGGG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)c(-c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1
InChIKey: SVIMIMQAVRQGEK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1
InChIKey: HUOOMAOYXQFIDQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4O)c3o2)cc1
InChIKey: NXPAGAZHSWSUFJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(cc(OC)c(C)c3O)O2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: ALCMEGWPPBQUES-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 582.56, ALogP 5.98, HBA 10, HBD 4, PSA 155.89, QED 0.19
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3CCCN3CCOCC3)c(C#N)n2)cc1C(F)(F)F
InChIKey: MCSWMEWSUXLNDE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.47, ALogP 4.11, HBA 7, HBD 0, PSA 76.2, QED 0.53
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3CCCN(C)C)c(C#N)n2)cc1C(F)(F)F
InChIKey: BKFPUUQAFFNOOU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 417.44, ALogP 4.34, HBA 6, HBD 0, PSA 66.97, QED 0.57
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F
InChIKey: IMHDLAGVPRSIDH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.31, ALogP 3.92, HBA 5, HBD 0, PSA 63.73, QED 0.72
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(CCO)c(C(F)(F)F)c3)cc21
InChIKey: ZZKRTNNWXPMLKE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 346.31, ALogP 3.06, HBA 5, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(CCCO)c(C(F)(F)F)c3)cc21
InChIKey: JDJQLDQXYPUJRN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 360.34, ALogP 3.45, HBA 5, HBD 1, PSA 74.73, QED 0.77
Compound (SMILES): CCOc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1OC.Cl
InChIKey: RYAONCSNTZFLQX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 469.54, ALogP 2.79, HBA 6, HBD 4, PSA 125.99, QED 0.4
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc2c(c1)OCO2
InChIKey: DDQGJVDFMFXHHZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.47, ALogP 2.11, HBA 6, HBD 4, PSA 125.99, QED 0.5