lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3)n2)CC1
InChIKey: VOVPFNCBFJINAY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 505.6, ALogP 3.18, HBA 8, HBD 1, PSA 114.49, QED 0.43
Compound (SMILES): Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)c(F)c1
InChIKey: SZQJFZVYWFCZNH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 497.56, ALogP 2.75, HBA 8, HBD 1, PSA 114.49, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)CC1
InChIKey: XWYLXIOTEUAQJL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-COOH as substrate assessed as substrate phosphorylation after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 523.59, ALogP 3.32, HBA 8, HBD 1, PSA 114.49, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cn3)n2)CC1
InChIKey: ZOYUSAAKEVEVLB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.59, ALogP 2.58, HBA 9, HBD 1, PSA 127.38, QED 0.43
Compound (SMILES): Cc1cnc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIKey: QVQDNVMXDJXZOB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-COOH as substrate assessed as substrate phosphorylation after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 481.54, ALogP 1.4, HBA 10, HBD 1, PSA 140.27, QED 0.45
Compound (SMILES): CC(C)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)CC1
InChIKey: AUKFLCXWCUBZOW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.58, ALogP 4.77, HBA 7, HBD 1, PSA 80.35, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(C3CCN(C(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIKey: DIQICFFPXZBOIS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 444.54, ALogP 3.46, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(N3CCN(C)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIKey: CBGMVWLOYGVWSO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-XBlue cells assessed as suppression of TLR4 agonist LPS-induced activation of NF-kappaB preincubated for 1 hr followed by LPS challenge measured after 5 hrs by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.48, ALogP 1.62, HBA 9, HBD 1, PSA 96.48, QED 0.54
Compound (SMILES): Cc1ccc(-n2nc(N3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIKey: CYICNUYTXLRQAF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 481.54, ALogP 0.95, HBA 10, HBD 1, PSA 130.62, QED 0.45
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCN1CCOCC1)C(=O)CN2
InChIKey: SXJWIRIRCLXOIF-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.47, ALogP 0.72, HBA 9, HBD 2, PSA 125.05, QED 0.61
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)CC(=O)N2
InChIKey: RBLRRVZXUXIHNG-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 420.48, ALogP 2.21, HBA 8, HBD 2, PSA 121.81, QED 0.64
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)C(=O)CN2
InChIKey: VLSSMLSPCKXABU-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.48, ALogP 2.21, HBA 8, HBD 2, PSA 121.81, QED 0.64
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.59, ALogP 5.7, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(CCCCCCN1CCc2[nH]c4ccc(C)cc4c2C1)CC3
InChIKey: QKWIPFQYVMSHKA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of NMDA receptor (unknown origin) at 100 mV
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 454.66, ALogP 6.24, HBA 2, HBD 2, PSA 38.06, QED 0.32
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(CCCCCCCN1CCc2[nH]c4ccc(C)cc4c2C1)CC3
InChIKey: ZMZBWNJJOIXGAL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of NMDA receptor (unknown origin) at 100 mV
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.69, ALogP 6.63, HBA 2, HBD 2, PSA 38.06, QED 0.28
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CCC2CCOCC2)CC(=O)N3)cn1
InChIKey: UVDSVTKKZYTBOB-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.48, ALogP 2.34, HBA 7, HBD 2, PSA 100.47, QED 0.8
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CCC2CCOCC2)C(=O)CN3)cn1
InChIKey: SSVPJPIEWYQHJS-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.48, ALogP 2.34, HBA 7, HBD 2, PSA 100.47, QED 0.8
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)C(=O)CN3)cn1
InChIKey: HDJQPSZZAWLLJX-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.45, ALogP 1.95, HBA 7, HBD 2, PSA 100.47, QED 0.83
Compound (SMILES): CO[C@H]1CC[C@H](CN2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: NPBANVRWVVVQJV-KOMQPUFPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 411.51, ALogP 2.73, HBA 7, HBD 2, PSA 100.47, QED 0.78
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCN1CCOCC1)C(=O)CN2
InChIKey: SXJWIRIRCLXOIF-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.47, ALogP 0.72, HBA 9, HBD 2, PSA 125.05, QED 0.61
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)CC(=O)N2
InChIKey: RBLRRVZXUXIHNG-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 420.48, ALogP 2.21, HBA 8, HBD 2, PSA 121.81, QED 0.64
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)C(=O)CN2
InChIKey: VLSSMLSPCKXABU-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.48, ALogP 2.21, HBA 8, HBD 2, PSA 121.81, QED 0.64
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CCC2CCOCC2)CC(=O)N3)cn1
InChIKey: UVDSVTKKZYTBOB-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.48, ALogP 2.34, HBA 7, HBD 2, PSA 100.47, QED 0.8
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CCC2CCOCC2)C(=O)CN3)cn1
InChIKey: SSVPJPIEWYQHJS-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.48, ALogP 2.34, HBA 7, HBD 2, PSA 100.47, QED 0.8
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)C(=O)CN3)cn1
InChIKey: HDJQPSZZAWLLJX-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.45, ALogP 1.95, HBA 7, HBD 2, PSA 100.47, QED 0.83
Compound (SMILES): CO[C@H]1CC[C@H](CN2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: NPBANVRWVVVQJV-KOMQPUFPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 411.51, ALogP 2.73, HBA 7, HBD 2, PSA 100.47, QED 0.78
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCN1CCOCC1)C(=O)CN2
InChIKey: SXJWIRIRCLXOIF-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.47, ALogP 0.72, HBA 9, HBD 2, PSA 125.05, QED 0.61
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]-E2 from estrogen receptor-beta (unknown origin) by scintillation counting analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2
InChIKey: XVSKYVJHKGLQMZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In vitro inhibition of full length human DGAT2 transfected in Sf-21 cells using [1-14C]oleoyl-CoA assessed as incorporation of radioactivity into lipid by TLC assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.53, ALogP 4.33, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NZCUONOJSJVNOY-KTLUODIZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 485.62, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CSCPMNWYKRKRHS-XOSCKEEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 499.65, ALogP 4.82, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: FZDIMXLFHUBMEZ-KTLUODIZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 503.61, ALogP 4.66, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NZCUONOJSJVNOY-JJIKELEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ligand Binding Assays: As Alt et al., 2002. Membranes (20 ug) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 uM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 485.62, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KRIYYCXLEZZCFO-KTLUODIZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 487.64, ALogP 4.74, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ZNUQOEFQWALHAF-XOSCKEEYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 501.67, ALogP 5.05, HBA 5, HBD 2, PSA 62.16, QED 0.6
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IREVCLFNTSPJTR-XOSCKEEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 501.67, ALogP 5.05, HBA 5, HBD 2, PSA 62.16, QED 0.6
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IJPOQHANNXTLGS-XOSCKEEYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 501.67, ALogP 5.05, HBA 5, HBD 2, PSA 62.16, QED 0.6
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ZTGGBCGJFNFNKQ-KTLUODIZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 505.63, ALogP 4.88, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1cccc(Cl)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CVVXTANPPIMNTP-KTLUODIZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 522.09, ALogP 5.39, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1cccc(F)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: XQTCPDAMWIGNQG-KTLUODIZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 505.63, ALogP 4.88, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccoc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NNCXIZTWNQJHHE-KTNFDRHGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 477.6, ALogP 4.33, HBA 6, HBD 2, PSA 75.3, QED 0.67
Compound (SMILES): CN(C)CCCn1c2c(c3ccncc3c1=O)C(=O)c1ccccc1-2
InChIKey: DUBDZPXTUCXYHD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using single stranded 5'-[32P]-labeled DNA containing 3'-phosphotyrosine as substrate after 15 mins by PAGE
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.39, ALogP 2.56, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1
InChIKey: IXMCJACYFJDRFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 419.52, ALogP 2.56, HBA 7, HBD 1, PSA 89.99, QED 0.55
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)NC
InChIKey: DFWSVWORWUYNBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.51, ALogP 1.74, HBA 6, HBD 2, PSA 92.79, QED 0.62
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)NCCF
InChIKey: QCYAIEMNEMCNGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 280.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.53, ALogP 2.08, HBA 6, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)NCCCF
InChIKey: NFJFPZUONVAFNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 444.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 450.56, ALogP 2.47, HBA 6, HBD 2, PSA 92.79, QED 0.45
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)N1CC(F)C1
InChIKey: RYSSHMFOXLUKBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 448.54, ALogP 2.17, HBA 6, HBD 1, PSA 84, QED 0.59
Compound (SMILES): COC1CN(c2ccc(C(=O)NC3(CC(N)=O)COC3)nc2OCC2CC2)C1
InChIKey: DVRPSQSROOCQMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.44, ALogP 0.08, HBA 7, HBD 2, PSA 116.01, QED 0.61
Compound (SMILES): COC1CN(c2ccc(C(=O)OC(C)(C)c3cc(N)on3)nc2OCC2CC2)C1
InChIKey: JZTWQTQJHAUDDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 154.8 nM (pChEMBL 6.809999942779541)
Descriptors: MW 402.45, ALogP 2.37, HBA 9, HBD 1, PSA 112.94, QED 0.66
Compound (SMILES): COC1CN(c2ccc(C(=O)NC(C)(C)Cc3nnc(-c4ccc(F)cc4)o3)nc2OCC2CC2)C1
InChIKey: JXVJDIAWUVGLSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 1805.4 nM (pChEMBL 5.739999771118164)
Descriptors: MW 495.56, ALogP 3.65, HBA 8, HBD 1, PSA 102.61, QED 0.45
Compound (SMILES): COC1CN(c2ccc(C(=O)NCC3(O)CCCCC3)nc2OCC2CC2)C1
InChIKey: LIZJLQKIVJCYJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 1291.4 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.5, ALogP 2.13, HBA 6, HBD 2, PSA 83.92, QED 0.71
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC
InChIKey: JVMZQMRYIYTXKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 410.47, ALogP 2.36, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NCCF
InChIKey: SPIVMZAFVVMBMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.48, ALogP 2.7, HBA 5, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(-c2cccnc2)o1
InChIKey: FENJHNQEXSOWIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 396.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.48, ALogP 3.44, HBA 8, HBD 1, PSA 106.27, QED 0.53
Compound (SMILES): CC(C)(Cc1nnc(-c2ccc(F)cc2)o1)NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIKey: MTANEHIKUNKVBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 2889.7 nM (pChEMBL 5.539999961853027)
Descriptors: MW 501.51, ALogP 4.27, HBA 7, HBD 1, PSA 93.38, QED 0.47
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(-c2ccccc2)o1
InChIKey: PGJSPBWDSQONLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.49, ALogP 4.04, HBA 7, HBD 1, PSA 93.38, QED 0.53
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(C2CC2)o1
InChIKey: SVNXFSNLYHVJLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 3.25, HBA 7, HBD 1, PSA 93.38, QED 0.68
Compound (SMILES): CCOC(=O)C(CC)(CC)NC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1
InChIKey: VSSHUDIXCXMKSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 402.54, ALogP 4.38, HBA 5, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): CC(C)(OC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1)c1cc(N)on1
InChIKey: DHKPUFSJXNHFGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 385.46, ALogP 4.19, HBA 7, HBD 1, PSA 100.47, QED 0.71
Compound (SMILES): COCCOCC(C)(C)c1cc(NC(=O)c2ccc(C3CCCC3)c(OCC3CC3)n2)on1
InChIKey: GHVRZHSSLXEEAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 174.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 457.57, ALogP 4.71, HBA 7, HBD 1, PSA 95.71, QED 0.46
Compound (SMILES): CCOCCOCC(C)(C)c1cc(NC(=O)c2ccc(C3CCCC3)c(OCC3CC3)n2)on1
InChIKey: WSDYEBITFNEXBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 175.6 nM (pChEMBL 6.75)
Descriptors: MW 471.6, ALogP 5.1, HBA 7, HBD 1, PSA 95.71, QED 0.41
Compound (SMILES): CC(C)(Cc1nnc(-c2ccc(F)cc2)o1)NC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1
InChIKey: FXPPWHQZVZRKJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 2757.9 nM (pChEMBL 5.559999942779541)
Descriptors: MW 478.57, ALogP 5.47, HBA 6, HBD 1, PSA 90.14, QED 0.44
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2ccccc2c1=O
InChIKey: OUOKKABEASKAHZ-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.33, ALogP 2.9, HBA 5, HBD 2, PSA 96.6, QED 0.41
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: IYMHJOBWAFXAAI-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.79, ALogP 3.41, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(O)cc2)c2ccccc2c1=O
InChIKey: PCIBYKRKILQVKS-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 365.34, ALogP 2.46, HBA 6, HBD 3, PSA 116.83, QED 0.36
Compound (SMILES): COc1ccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)cc1
InChIKey: NGSHUNXXQUNUDS-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.37, ALogP 2.77, HBA 6, HBD 2, PSA 105.83, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIKey: ZJSYIYAMRGJONO-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 394.34, ALogP 2.67, HBA 7, HBD 2, PSA 139.74, QED 0.22
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2c(Cl)cccc2c1=O
InChIKey: HXBVMAXHBKSTBQ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2
InChIKey: VWCZQZNHWPQZGT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 298.39, ALogP 4.01, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): Cc1noc(C)c1-c1cc2c(cc1Cl)NC(C)(C)C(=O)C2(C)C
InChIKey: WOYXGESYPYMTAQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.83, ALogP 4.66, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: YCRPDBNNDVYMBL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.45, ALogP 4.5, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1OCO3)NC(C)(C)C(=O)C2(C)C
InChIKey: KQQINBWYAPFPKH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 342.4, ALogP 3.74, HBA 6, HBD 1, PSA 73.59, QED 0.85
Compound (SMILES): Cc1cnn(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: BTRXGQKMYXIYJJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 337.47, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccc4nccn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: NULJELQRMSFKRP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.47, ALogP 4.54, HBA 4, HBD 1, PSA 46.4, QED 0.69
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccn4nccc34)c3c2CCC3)C(C)(C)C1=O
InChIKey: OXEAJAPLCUXMPI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 359.47, ALogP 4.54, HBA 4, HBD 1, PSA 46.4, QED 0.69
Compound (SMILES): CC1(C)Nc2c(cc(-c3cncc4nccn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: JUFCLSXJMQEBLB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 360.46, ALogP 3.94, HBA 5, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccc4nncn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: KBFFQQCDKBTNHR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 360.46, ALogP 3.94, HBA 5, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): CC1(C)Nc2c(cc(-c3ccnc4ncccc34)c3c2CCC3)C(C)(C)C1=O
InChIKey: FTBHWGQLEZPPMF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.48, ALogP 4.84, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)C2
InChIKey: GJQYFVVJUBJBIA-OGUMRPJFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing vinblastine resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 566.6, ALogP 5.05, HBA 10, HBD 0, PSA 100.14, QED 0.23
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: NECCTVFNAYKBCX-JPYFANRKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing vinblastine resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 596.63, ALogP 5.06, HBA 11, HBD 0, PSA 109.37, QED 0.21
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-CZNDPXEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing vinblastine resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: VNMQONKZFZQPCT-CZNDPXEESA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 (unknown origin) transfected in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity measured as doxorubicin IC50 at 1 uM after 5 days by MTS assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 707.7, ALogP 6.05, HBA 12, HBD 1, PSA 138.47, QED 0.16
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-JHOUSYSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing vinblastine resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: VNMQONKZFZQPCT-JHOUSYSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing vinblastine resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 707.7, ALogP 6.05, HBA 12, HBD 1, PSA 138.47, QED 0.16
Compound (SMILES): CN1CCN(c2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1
InChIKey: DKBADOYJGAGSRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.44, ALogP 3.4, HBA 5, HBD 1, PSA 71.84, QED 0.59
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: PPYHOOZGDDPLKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 367.46, ALogP 4.64, HBA 4, HBD 1, PSA 68.6, QED 0.57
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1
InChIKey: JUFWFSABMFTGBO-CALCHBBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 395.51, ALogP 5.41, HBA 4, HBD 1, PSA 68.6, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H](C)CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1
InChIKey: WWFGJJXAAWQFJQ-CALCHBBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.51, ALogP 5.13, HBA 4, HBD 1, PSA 68.6, QED 0.52
Compound (SMILES): CC1(C)CCCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1
InChIKey: KOGFSINKMHAXKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 395.51, ALogP 5.27, HBA 4, HBD 1, PSA 68.6, QED 0.51
Compound (SMILES): CC1(C)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1
InChIKey: ULFLYJAOFSSHLR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.51, ALogP 5.27, HBA 4, HBD 1, PSA 68.6, QED 0.51
Compound (SMILES): CC(C)(c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1)N1CCCCC1
InChIKey: SQRYUJGAQGHMFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 395.51, ALogP 5.37, HBA 4, HBD 1, PSA 68.6, QED 0.51
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(O)CC4)cc3)cc12
InChIKey: LSYSMDIKAFQRRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.46, ALogP 3.61, HBA 5, HBD 2, PSA 88.83, QED 0.56
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@@H](O)C4)cc3)cc12
InChIKey: IXIKZBWGIPPSBJ-LJQANCHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.46, ALogP 3.61, HBA 5, HBD 2, PSA 88.83, QED 0.56
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(F)CC4)cc3)cc12
InChIKey: TUYLVERIWIAINX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.45, ALogP 4.58, HBA 4, HBD 1, PSA 68.6, QED 0.56