lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293T cells assessed as inhibition of NECA-induced Gs short protein activation by TRUPATH assay
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1067.09 nM (pChEMBL 5.96999979019165)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a transfected in HEK293 cells co-expressing CRE-luciferase plasmid assessed as reduction in CRE promoter activity by measuring effective concentration incubated for 18 hrs by luciferase based CRE reporter assay
Measurement: EC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-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 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human Adenosine A1 receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Selectivity for recombinant human adenosine A2b receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]Z241385 from human cloned adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated [3H]cAMP production by scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-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 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor assessed as cAMP level by cell based assay
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCN2)=CCc2ccccc21
InChIKey: BCDVKMOAMMODMM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 384.48, ALogP 1.56, HBA 5, HBD 4, PSA 102.82, QED 0.4
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nccs2)=CCc2ccccc21
InChIKey: QGLIEPQLAXSZRG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 399.52, ALogP 3.58, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIKey: RQMPMSIEFFKLGD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 432.52, ALogP 4, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): CN(CCCC(=O)NCC1=CCc2ccccc2C(CC(=O)O)C1)c1ccccn1
InChIKey: HUIWUMINMQIJSX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.51, ALogP 3.55, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): CP(=O)(O)CCCN
InChIKey: NHVRIDDXGZPJTJ-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 137.12, ALogP 0.24, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): NCCC[PH](=O)O
InChIKey: ZTHNRNOOZGJLRR-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 123.09, ALogP -0.2, HBA 2, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: OEPYYTCOZCQKGP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.43, ALogP 4.12, HBA 6, HBD 3, PSA 105.82, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/N=N/N(C)CCCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: AUHKMKATZQLPOZ-JEIPZWNWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 500.99, ALogP 6.01, HBA 7, HBD 2, PSA 107.76, QED 0.17
Compound (SMILES): CN(C)CCOc1cncc(Cl)c1
InChIKey: YSNAEMBEDSWMSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from Homo sapiens (human) alpha4beta2 nicotinic acetylcholine receptor expressed in Homo sapiens (human) SH-EP1 cells after 2.5 min by scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 200.67, ALogP 1.68, HBA 3, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): CCC(CCN)P(C)(=O)O
InChIKey: CCGFQGUALPHBIC-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 165.17, ALogP 1.01, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): CC(CCN)P(C)(=O)O
InChIKey: CCFBFTKQKRGULP-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 151.15, ALogP 0.62, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): NCCCP(=O)(O)CO
InChIKey: ZAQYGKUMUQDMEV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 153.12, ALogP -0.44, HBA 3, HBD 3, PSA 83.55, QED 0.48
Compound (SMILES): NCCCP(=O)(O)C(F)F
InChIKey: TXAHGWWWANKBDA-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 173.1, ALogP 0.83, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): CCP(=O)(O)CCCN
InChIKey: RWCIPYZWXPUGRM-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 151.15, ALogP 0.63, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CCSc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1
InChIKey: MXQMYWXBECXGHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.42, ALogP 2.1, HBA 7, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c(C4CCN(C)CC4O)c3o2)n1
InChIKey: SVSLKZGKLLNZJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 429.5, ALogP 2.54, HBA 9, HBD 3, PSA 119.92, QED 0.54
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4)oc23)C(O)C1
InChIKey: FRPNTLUZPVREQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 399.47, ALogP 3.14, HBA 7, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIKey: KYQZWONCHDNPDP-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.38, ALogP 0.34, HBA 9, HBD 5, PSA 149.82, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)C1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: CCSRVGIDPKQMDM-KCQAQPDRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 420.45, ALogP 1.25, HBA 5, HBD 4, PSA 132.8, QED 0.37
Compound (SMILES): COc1ccc(C(Oc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)cc1
InChIKey: VSPFPBPROGTMGI-ZXTYOHMPSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 520.53, ALogP 3.14, HBA 6, HBD 3, PSA 131.03, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: KCFBVRUUXGRDFO-YDHLFZDLSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.4, ALogP 1.04, HBA 5, HBD 4, PSA 132.8, QED 0.4
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(SC(C)(C)C)oc23)C(O)C1
InChIKey: IUCLAKBWNSRBAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.48, ALogP 2.87, HBA 7, HBD 3, PSA 94.14, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1cccs1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: QMDCNQALVITTQM-PKFCDNJMSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 420.43, ALogP 1.11, HBA 6, HBD 4, PSA 132.8, QED 0.4
Compound (SMILES): COc1ccc([C@@H](O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)cc1
InChIKey: FQWWTJVHWQEHOI-OFQRWUPVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 444.43, ALogP 1.05, HBA 6, HBD 4, PSA 142.03, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1ccc(Cl)cc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: CGWGSKHRCDYCJD-KCQAQPDRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.85, ALogP 1.7, HBA 5, HBD 4, PSA 132.8, QED 0.38
Compound (SMILES): CCCCCCP(=O)(O)CCCN
InChIKey: QVUUPQCCYOPHFY-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 207.25, ALogP 2.19, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)C(Cc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: ZZKSWBHOVWIYTG-AKQSQHNNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.53, ALogP 3.34, HBA 4, HBD 3, PSA 112.57, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: KPNCPRKMXLOYRV-KCQAQPDRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.4, ALogP 2.06, HBA 5, HBD 4, PSA 132.8, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1ccccc1Cl)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: SJZALUQTPSNAHW-KCQAQPDRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 448.85, ALogP 1.7, HBA 5, HBD 4, PSA 132.8, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)C(Sc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: VYXXNEGADRDFRX-NVPCEHRXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.57, ALogP 3.84, HBA 5, HBD 3, PSA 112.57, QED 0.28
Compound (SMILES): CC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-CBBWQLFWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: WSTYSIWMSQMTSY-YHUYYLMFSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 395.5, ALogP 1.92, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCN2)=CCc2ccccc21
InChIKey: BCDVKMOAMMODMM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 384.48, ALogP 1.56, HBA 5, HBD 4, PSA 102.82, QED 0.4
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nccs2)=CCc2ccccc21
InChIKey: QGLIEPQLAXSZRG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.52, ALogP 3.58, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIKey: RQMPMSIEFFKLGD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.52, ALogP 4, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): CN(CCCC(=O)NCC1=CCc2ccccc2C(CC(=O)O)C1)c1ccccn1
InChIKey: HUIWUMINMQIJSX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.51, ALogP 3.55, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QSOMBOJKYIKONR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 396.45, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CCP(=O)(O)CCCN
InChIKey: RWCIPYZWXPUGRM-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 151.15, ALogP 0.63, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CCSc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1
InChIKey: MXQMYWXBECXGHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.42, ALogP 2.1, HBA 7, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c(C4CCN(C)CC4O)c3o2)n1
InChIKey: SVSLKZGKLLNZJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 429.5, ALogP 2.54, HBA 9, HBD 3, PSA 119.92, QED 0.54
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4)oc23)C(O)C1
InChIKey: FRPNTLUZPVREQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.47, ALogP 3.14, HBA 7, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(SC(C)(C)C)oc23)C(O)C1
InChIKey: IUCLAKBWNSRBAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.48, ALogP 2.87, HBA 7, HBD 3, PSA 94.14, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: VZXZQIBVXSJQPK-ZOBUZTSGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.56, ALogP 2.39, HBA 6, HBD 4, PSA 150.9, QED 0.3
Compound (SMILES): CC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-CBBWQLFWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: WSTYSIWMSQMTSY-YHUYYLMFSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.5, ALogP 1.92, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCN2)=CCc2ccccc21
InChIKey: BCDVKMOAMMODMM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.48, ALogP 1.56, HBA 5, HBD 4, PSA 102.82, QED 0.4
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nccs2)=CCc2ccccc21
InChIKey: QGLIEPQLAXSZRG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.52, ALogP 3.58, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIKey: RQMPMSIEFFKLGD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 432.52, ALogP 4, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): CN(CCCC(=O)NCC1=CCc2ccccc2C(CC(=O)O)C1)c1ccccn1
InChIKey: HUIWUMINMQIJSX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.51, ALogP 3.55, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): NCCC[PH](=O)O
InChIKey: ZTHNRNOOZGJLRR-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 123.09, ALogP -0.2, HBA 2, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): CCSc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1
InChIKey: MXQMYWXBECXGHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 351.42, ALogP 2.1, HBA 7, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c(C4CCN(C)CC4O)c3o2)n1
InChIKey: SVSLKZGKLLNZJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 429.5, ALogP 2.54, HBA 9, HBD 3, PSA 119.92, QED 0.54
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4)oc23)C(O)C1
InChIKey: FRPNTLUZPVREQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 399.47, ALogP 3.14, HBA 7, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): CCCCP(=O)(O)CCCN
InChIKey: ONNMDRQRSGKZCN-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Antagonist activity at human recombinant GABAb 1b/2 receptor expressed in Xenopus laevis oocytes co-expressing GIRK1/4 assessed as inhibition of GABA-induced current by two electrode voltage clamp technique
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 179.2, ALogP 1.41, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(SC(C)(C)C)oc23)C(O)C1
InChIKey: IUCLAKBWNSRBAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.48, ALogP 2.87, HBA 7, HBD 3, PSA 94.14, QED 0.69
Compound (SMILES): CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: JJUUTJCZMGZJDZ-UHFFFAOYSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Competitive antagonist activity at human PPAR-gamma/RXRA expressed in African green monkey COS7 cells assessed as reduction in bexarotene-induced receptor activation by RXRE-dependent luciferase reporter gene assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 439.6, ALogP 6.25, HBA 5, HBD 1, PSA 75.55, QED 0.47
Compound (SMILES): CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: JJUUTJCZMGZJDZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Competitive antagonist activity at human LXR-alpha/RXRA expressed in African green monkey COS7 cells assessed as reduction in bexarotene-induced receptor activation by RXRE-dependent luciferase reporter gene assay
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.6, ALogP 6.25, HBA 5, HBD 1, PSA 75.55, QED 0.47
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production by luciferase reporter gene assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CP(=O)(O)CCCN
InChIKey: NHVRIDDXGZPJTJ-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 137.12, ALogP 0.24, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity using fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity preincubated for 15 mins followed by addition of fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity preincubated for 30 mins followed by addition of fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity preincubated for 1 hr followed by addition of fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity preincubated for 2 hrs followed by addition of fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity preincubated for 1 hr followed by addition of fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as inhibition constant ki,1 using fluorogenic Ac-LGK-ac-AMC as substrate by fluorescence analysis
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 5559 nM (pChEMBL 5.25)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): CCSc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1
InChIKey: MXQMYWXBECXGHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.42, ALogP 2.1, HBA 7, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c(C4CCN(C)CC4O)c3o2)n1
InChIKey: SVSLKZGKLLNZJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 429.5, ALogP 2.54, HBA 9, HBD 3, PSA 119.92, QED 0.54
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4)oc23)C(O)C1
InChIKey: FRPNTLUZPVREQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.47, ALogP 3.14, HBA 7, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(SC(C)(C)C)oc23)C(O)C1
InChIKey: IUCLAKBWNSRBAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.48, ALogP 2.87, HBA 7, HBD 3, PSA 94.14, QED 0.69
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production by luciferase reporter gene assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production by luciferase reporter gene assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68