lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cc(OCCC3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: ZUMBDIFNBZISFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 465.5, ALogP 6.03, HBA 5, HBD 1, PSA 56.79, QED 0.48
Compound (SMILES): O=C1c2cc(OCCC3CCCCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: GXNXGIWXALBVPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 18570 nM (pChEMBL 4.730000019073486)
Descriptors: MW 463.52, ALogP 7.18, HBA 4, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): O=C1c2cc(OCCO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: MVRYLLTZTSXXKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 397.38, ALogP 4.2, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): O=C1c2cc(OCCCO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: LVWRYRUMECOOIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.4, ALogP 4.59, HBA 5, HBD 2, PSA 67.79, QED 0.58
Compound (SMILES): CC(=O)OCCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2
InChIKey: LFMWQTYSLCKJDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.41, ALogP 4.77, HBA 6, HBD 1, PSA 73.86, QED 0.44
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Oc3ccc(F)cc3F)cc1OC2
InChIKey: QKJDWEPYPRMTBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 353.32, ALogP 4.46, HBA 4, HBD 1, PSA 61.55, QED 0.69
Compound (SMILES): O=C1c2cc(NCCN3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: IHRSKWJTBFIKGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.5, ALogP 4.58, HBA 6, HBD 2, PSA 62.83, QED 0.56
Compound (SMILES): O=C1c2cc(NCCN3CCOCC3)ccc2COc2cc(Oc3ccc(F)cc3F)ccc21
InChIKey: MPTBPXHWEJWNNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 466.48, ALogP 4.62, HBA 6, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1ccccc1
InChIKey: OPUXVIDSMSFXIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.62, ALogP 5.66, HBA 7, HBD 2, PSA 89.13, QED 0.28
Compound (SMILES): O=C(Nc1ccc(F)c(Nc2ccc3c(c2)OCc2ccc(OCCN4CCOCC4)cc2C3=O)c1)c1ccccc1
InChIKey: LTFBFUROIPGPIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 567.62, ALogP 5.66, HBA 7, HBD 2, PSA 89.13, QED 0.28
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2
InChIKey: DRQUHHUIFKHZRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 1944 nM (pChEMBL 5.710000038146973)
Descriptors: MW 352.34, ALogP 4.41, HBA 4, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3N)cc1OC2
InChIKey: SLNPMDJCWMOHDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 349.37, ALogP 3.86, HBA 5, HBD 3, PSA 90.37, QED 0.61
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1OC2
InChIKey: OGOPCLNMLSKHAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 331.38, ALogP 3.72, HBA 5, HBD 3, PSA 90.37, QED 0.62
Compound (SMILES): Nc1cccc(Nc2ccc3c(c2)OCc2ccc(N)cc2C3=O)c1
InChIKey: FEKOZABSEVTSEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 331.38, ALogP 3.72, HBA 5, HBD 3, PSA 90.37, QED 0.62
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3F)cc1OC2
InChIKey: QZBMJWSTFBJGKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 334.35, ALogP 4.27, HBA 4, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3)cc1OC2
InChIKey: SXOJJAOMYAWFNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 334.35, ALogP 4.27, HBA 4, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccc(Nc3cc(F)c(F)cc3F)cc1OC2
InChIKey: URDWCDDDJNEAAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 370.33, ALogP 4.55, HBA 4, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2
InChIKey: HFGQOQZHEMKGAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 367.35, ALogP 4.84, HBA 4, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): O=C1c2cc(O)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: QAAFFJKJGBESQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 353.32, ALogP 4.54, HBA 4, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C1c2cc(OCCN3CCOCC3)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: VYVSQBIAXPCOSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 466.48, ALogP 4.54, HBA 6, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)OCc1ccc(OCCN3CCOCC3)cc1C2=O
InChIKey: AYEKDSXVDUYWAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.52, ALogP 3.85, HBA 7, HBD 2, PSA 86.05, QED 0.56
Compound (SMILES): Nc1cccc(Nc2ccc3c(c2)OCc2ccc(OCCN4CCOCC4)cc2C3=O)c1
InChIKey: GGXXLDVXIODMNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 445.52, ALogP 3.85, HBA 7, HBD 2, PSA 86.05, QED 0.56
Compound (SMILES): COc1ccc2c(c1)COc1cc(Nc3ccccc3N)ccc1C2=O
InChIKey: DXFPCHHMYMXTGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 71790 nM (pChEMBL 4.139999866485596)
Descriptors: MW 346.39, ALogP 4.14, HBA 5, HBD 2, PSA 73.58, QED 0.7
Compound (SMILES): O=C1c2ccc(OCCN3CCOCC3)cc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: AXQNARIBQLNAKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 71790 nM (pChEMBL 4.139999866485596)
Descriptors: MW 466.48, ALogP 4.54, HBA 6, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)OCc1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: RFZYRKMIORTLFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 58730 nM (pChEMBL 4.230000019073486)
Descriptors: MW 445.52, ALogP 3.85, HBA 7, HBD 2, PSA 86.05, QED 0.56
Compound (SMILES): Nc1cc(F)ccc1Nc1ccc2c(c1)OCc1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: JJBRRPSYTKTNCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 94800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 463.51, ALogP 3.99, HBA 7, HBD 2, PSA 86.05, QED 0.53
Compound (SMILES): Cc1cc([C@@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl
InChIKey: KYHUARFFBDLROH-MOPGFXCFSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at human S1P5 receptor expressed in CHO cells after 120 mins by [35S]GTPgammaS binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.99, ALogP 6.31, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): Cc1cccc(C)c1Oc1nc(N)nc(Cl)n1
InChIKey: XFOAHIVSIVEXRX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human Hsp90alpha ATP-binding pocket of N-terminal domain after 4 hrs by fluorescence polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 250.69, ALogP 2.52, HBA 5, HBD 1, PSA 73.92, QED 0.89
Compound (SMILES): COC(=O)N1C[C@@H]2CC(O)(C#Cc3cccc(C)c3)C[C@@H]2C1
InChIKey: BUDXKAPMSFGASI-BYICEURKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 299.37, ALogP 2.19, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CCC2CC(O)(C#Cc3cccc(C)c3)C2C1
InChIKey: OFNVYYXEOJUGRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 299.37, ALogP 2.19, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CC2CCC(O)(C#Cc3cccc(C)c3)CC2C1
InChIKey: KSUZOHBQEQTOLO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 313.4, ALogP 2.58, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1C[C@@H]2CCCC(O)(C#Cc3cccc(C)c3)[C@@H]2C1
InChIKey: NWISFAOEVAKRIO-PZEDNMLSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.58, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CCC(O)(C#Cc2cccc(C)c2)[C@@H]2CCC[C@@H]21
InChIKey: CZYSQPHLQGQERK-FQZXCLDYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 313.4, ALogP 2.72, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CCC(O)(C#Cc2cccc(C)c2)[C@H]2CCC[C@H]21
InChIKey: CZYSQPHLQGQERK-PZEDNMLSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.4, ALogP 2.72, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CC(F)(F)C(O)(C#Cc2cccc(C)c2)[C@@H]2CCC[C@@H]21
InChIKey: BKZWJBXYAXOSIJ-LNKXUWQBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 349.38, ALogP 2.96, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)N1CCC(O)(C#Cc2cccc(C)c2)C2CCCCC21
InChIKey: KHTQLWFDNBGZGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 327.42, ALogP 3.11, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CCC2(CC1)CC(O)(C#Cc1cccc(C)c1)C2
InChIKey: ILNMYSGPLVXPRM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 313.4, ALogP 2.72, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CCC2(CC1)CC(O)(C#Cc1cccc(C)c1)CO2
InChIKey: SCOTVKYJDVTBLI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 329.4, ALogP 2.1, HBA 4, HBD 1, PSA 59, QED 0.74
Compound (SMILES): COc1ccc(-c2cccc(C(C)C(=O)Nc3ccc(-c4ccnc(C)c4)cc3)c2)cc1
InChIKey: JFULHNJRFZLGIX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.53, ALogP 6.47, HBA 3, HBD 1, PSA 51.22, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(N(C)C)cc4)c3)cc2)ccn1
InChIKey: ZAFOWNODPZQUNX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.57, ALogP 6.53, HBA 3, HBD 1, PSA 45.23, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(N5CCOCC5)cc4)c3)cc2)ccn1
InChIKey: GMNQLLUODIGEJV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.61, ALogP 6.3, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cccc(-c4ccc(N5CCOCC5)cc4)c3)cc2)ccn1
InChIKey: GMNQLLUODIGEJV-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 477.61, ALogP 6.3, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@@H](C)c3cccc(-c4ccc(N5CCOCC5)cc4)c3)cc2)ccn1
InChIKey: GMNQLLUODIGEJV-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.61, ALogP 6.3, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](CC(C)C)c3cccc(-c4ccc(N5CCOCC5)cc4)c3)cc2)ccn1
InChIKey: PEJUJRISYADBIN-MGBGTMOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.69, ALogP 7.33, HBA 4, HBD 1, PSA 54.46, QED 0.26
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccccn4)c3)cc2)ccn1
InChIKey: JBINLNSOWRHYQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 5.86, HBA 3, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4cccnc4)c3)cc2)ccn1
InChIKey: WSNWFQAQZHAUFE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.49, ALogP 5.86, HBA 3, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccncc4)c3)cc2)ccn1
InChIKey: ZMESOIFZMQOBNA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.49, ALogP 5.86, HBA 3, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(N5CCOCC5)nc4)c3)cc2)ccn1
InChIKey: WTKPFUCEKAPHDV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.35, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(N(C)C)nc4)c3)cc2)ccn1
InChIKey: ZKBNVIWTKTWADM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 436.56, ALogP 5.93, HBA 4, HBD 1, PSA 58.12, QED 0.41
Compound (SMILES): CNc1ccc(-c2cccc(C(C)C(=O)Nc3ccc(-c4ccnc(C)c4)cc3)c2)cn1
InChIKey: UJLZJKYJBJOEDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 422.53, ALogP 5.9, HBA 4, HBD 2, PSA 66.91, QED 0.41
Compound (SMILES): Cc1cccc(CC(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: VLBOGWMFDRADQA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 316.4, ALogP 4.55, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2ccnc(C)c2)cc1)c1cccc(C)c1
InChIKey: SMXNSFMMSIFTJF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 344.46, ALogP 5.5, HBA 2, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CCCC(C(=O)Nc1ccc(-c2ccnc(C)c2)cc1)c1cccc(C)c1
InChIKey: QDOQHWPLAMELGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.49, ALogP 5.89, HBA 2, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): CCCCC(C(=O)Nc1ccc(-c2ccnc(C)c2)cc1)c1cccc(C)c1
InChIKey: ALKKVGUCPPVDBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 372.51, ALogP 6.28, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): Cc1cccc(C(CC(C)C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: BMQXLFXKDZKRAB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 372.51, ALogP 6.13, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): Cc1cccc(C(CCCO)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: WZYVRCUXUXNBQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 4.86, HBA 3, HBD 2, PSA 62.22, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3ccccc3)cc2)ccn1
InChIKey: QRVNQJAPKGISNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.4, ALogP 4.8, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(N4CCOCC4)c3)cc2)ccn1
InChIKey: KLHVHKHEBMARRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.51, ALogP 4.64, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(N4CCN(C)CC4)c3)cc2)ccn1
InChIKey: DLEJDGZFPDWZMH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 4.55, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(N4CCN(c5ccccc5)CC4)c3)cc2)ccn1
InChIKey: ZSJPWDHIOXWVGH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.62, ALogP 6.13, HBA 4, HBD 1, PSA 48.47, QED 0.36
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccccc4)c3)cc2)ccn1
InChIKey: IDEJHVIMOROKKO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.5, ALogP 6.47, HBA 2, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): CC(=O)c1ccc(-c2cccc(C(C)C(=O)Nc3ccc(-c4ccnc(C)c4)cc3)c2)cc1
InChIKey: BRLBTLXMIXGRQA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.54, ALogP 6.67, HBA 3, HBD 1, PSA 59.06, QED 0.34
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cnc2ccccc2c1
InChIKey: VQPIWBZAWVVONF-FJNGYJFXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 818.4 nM (pChEMBL 6.090000152587891)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1
InChIKey: HHBWAJGBHYXSRU-JZPXTZDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 907.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 495.58, ALogP 4.54, HBA 6, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
InChIKey: VKMLFLQRJUVLJO-SIGAGYBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIKey: MSCXJRLECURXBO-SIGAGYBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1
InChIKey: UAGFREZZXHZDPX-SIGAGYBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: KVTXXDFVFOJQHA-PLWHKPGPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.53, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1
InChIKey: SUKVRHHPFKXANV-FJNGYJFXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1
InChIKey: SIRVQLBXVQUOMT-FJNGYJFXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cnc2ccccc2c1
InChIKey: BPZUDBSYZDVORJ-FJNGYJFXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1
InChIKey: MVBNOOWMGHGPBX-JZPXTZDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 494.59, ALogP 4.12, HBA 5, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): Cl.O=C(Cc1ccccn1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: HJKDZEFQSQIXGZ-ZHXLFDHXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 459.55, ALogP 2.29, HBA 6, HBD 2, PSA 91.76, QED 0.71
Compound (SMILES): Cl.O=C(CCc1ccccn1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: LPDZKTBSMKNKSH-UEKGEDQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 473.57, ALogP 2.68, HBA 6, HBD 2, PSA 91.76, QED 0.67
Compound (SMILES): Cl.O=C(CNC(=O)c1ccccn1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: SJWPUJOHFZTKON-KZSISPBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 502.57, ALogP 1.47, HBA 7, HBD 3, PSA 120.86, QED 0.55
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
InChIKey: TURPSTUJSVTHJV-SIGAGYBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 117.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIKey: DSKUUEQBHHDVRV-SIGAGYBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 170.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1
InChIKey: AKRJTQADORNPEZ-SIGAGYBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 405.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: SGBQRJWSKVEUBL-PLWHKPGPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.39, HBA 6, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1
InChIKey: BZNSOYGIGCJTTM-FJNGYJFXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): Cl.O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1
InChIKey: RQGCSDORSZWASO-FJNGYJFXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): CCOC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: HTOYBIILVCHURC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.35, ALogP 1.87, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C(CCCC(=O)NCCc1ccccc1)NO
InChIKey: MNMBNWINDLRVJD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay
Measurement: IC50 = 385.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 250.3, ALogP 1.02, HBA 3, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1
InChIKey: JUZGDDYZTNXXNG-SFHVURJKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1 (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 369.51, ALogP 4.67, HBA 4, HBD 2, PSA 92.03, QED 0.38
Compound (SMILES): CCCCCCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1
InChIKey: PNEOFQRNMJSTMT-RUZDIDTESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of sphingosine kinase 2 (unknown origin) using sphingosine as substrate after 30 mins in presence of [gamma32P]-ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.63, ALogP 6.15, HBA 2, HBD 1, PSA 23.47, QED 0.37
Compound (SMILES): CCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1
InChIKey: HMXAJIUWBZYYLG-OAQYLSRUSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of sphingosine kinase 2 (unknown origin) using sphingosine as substrate after 30 mins in presence of [gamma32P]-ATP
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.52, ALogP 4.59, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): CCCCCCCCc1ccc(CCN2CCC(N)CC2)cc1
InChIKey: ILDHJXNNCSUCMI-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant sphingosine kinase 1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins in presence of [gamma32P]-ATP
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 316.53, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(CCN2CCC(O)CC2)cc1
InChIKey: PXLXLCZHGHRZAO-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant sphingosine kinase 1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins in presence of [gamma32P]-ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 317.52, ALogP 4.59, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc2ccccc2c1.[Br-]
InChIKey: DMRUTZUETLGBIJ-UEIGIMKUSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 515.64, ALogP 6.16, HBA 2, HBD 0, PSA 8.29, QED 0.19
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(F)cc1.O=C([O-])C(F)(F)F
InChIKey: PHLPLGBSUQVTBT-ASTDGNLGSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 483.57, ALogP 5.14, HBA 2, HBD 0, PSA 8.29, QED 0.24
Compound (SMILES): Cc1ccc(/C=C/C[n+]2c(C)c(P(=S)(c3ccccc3)c3ccccc3)n3ccccc32)cc1.[Br-]
InChIKey: PLJOYTSAUJSHBE-CALJPSDSSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.61, ALogP 5.31, HBA 2, HBD 0, PSA 8.29, QED 0.24
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(Cl)cc1.O=C([O-])C(F)(F)F
InChIKey: QICUXDWYSSPUMQ-ASTDGNLGSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 500.03, ALogP 5.66, HBA 2, HBD 0, PSA 8.29, QED 0.22
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(C(F)(F)F)cc1.O=C([O-])C(F)(F)F
InChIKey: DWYPVLQLZLBPJK-ASTDGNLGSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 533.58, ALogP 6.02, HBA 2, HBD 0, PSA 8.29, QED 0.19
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(Br)cc1.O=C([O-])C(F)(F)F
InChIKey: GXLCYSFYQCDTSX-ASTDGNLGSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 544.48, ALogP 5.77, HBA 2, HBD 0, PSA 8.29, QED 0.19
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1cccc(Br)c1.O=C([O-])C(F)(F)F
InChIKey: ZJDUNEIYJNXMFD-BNSHTTSQSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 544.48, ALogP 5.77, HBA 2, HBD 0, PSA 8.29, QED 0.19
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(F)c(Br)c1.O=C([O-])C(F)(F)F
InChIKey: ZJFXIBYIFXVYTK-ASTDGNLGSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 562.47, ALogP 5.91, HBA 2, HBD 0, PSA 8.29, QED 0.18
Compound (SMILES): O=C1c2ccccc2C(=O)C1(c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: NYQQLNFEZNJIIX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) assessed as intracellular calcium level by cell based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.49, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COc1ccc(C2c3c(ccc4ccccc34)OC3N=CN(CCN4CCOCC4)C(=N)C32)cc1OC
InChIKey: KXQOFIBQDVMOOJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Displacement of [125I]Tyr10-NPS from neuropeptide S receptor (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.6, ALogP 3.98, HBA 7, HBD 1, PSA 79.61, QED 0.55
Compound (SMILES): COS(=O)(=O)[O-].C[n+]1cc(P(=S)(c2ccccc2)c2ccccc2)n2ccccc21
InChIKey: UWKCXHWQLZYRDH-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.42, ALogP 2.52, HBA 2, HBD 0, PSA 8.29, QED 0.41
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1Cc1ccccc1.O=C([O-])C(F)(F)F
InChIKey: YSMFSLMPDKIZRB-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced ERK activation after 20 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.54, ALogP 4.34, HBA 2, HBD 0, PSA 8.29, QED 0.29
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C(=O)Cc1ccccc1.[Br-]
InChIKey: TXPZFDWGJMGDRM-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced ERK activation after 20 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.55, ALogP 4.17, HBA 3, HBD 0, PSA 25.36, QED 0.29
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CCCc1ccccc1.O=C([O-])C(F)(F)F
InChIKey: WJQLLUGJFPVODI-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced ERK activation after 20 mins by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 467.6, ALogP 4.92, HBA 2, HBD 0, PSA 8.29, QED 0.24