lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(OC)c1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: ZCRXZVSIPPHARU-ZIAGYGMSSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.52, ALogP 1.4, HBA 10, HBD 1, PSA 108.09, QED 0.68
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-CQSZACIVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
InChIKey: BZNSXRRFSXPCLY-CYBMUJFWSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)CC1(O)C(=O)Nc2ccccc21
InChIKey: AJJYRWYJJMMKIT-FNORWQNLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.33, ALogP 2.23, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O
InChIKey: HBGHQRGHFNTSDP-DJABAAGCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to N-terminal 6xHis-tagged full length human PRMT5/MEP50 expressed in sf21 cells using S-Adenosyl-L-methionine as substrate assessed as dissociation constant incubated for 25 to 60 mins by liquid scintillation analysis
Measurement: Kd = 0.0114 nM (pChEMBL 10.9399995803833)
Descriptors: MW 448.45, ALogP 2.58, HBA 7, HBD 3, PSA 92.43, QED 0.57
Compound (SMILES): COc1cccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)c1
InChIKey: PLMTWNPHBGZBQW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.97, ALogP 5.41, HBA 6, HBD 1, PSA 97.83, QED 0.33
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCN(CCO)CC3)CC2)n1
InChIKey: CDIRKSGLXYCJKP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 666.76, ALogP 0.06, HBA 14, HBD 1, PSA 145.52, QED 0.29
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCSCC3)CC2)n1
InChIKey: JDWAGBKOKCGTQI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 639.75, ALogP 1.49, HBA 13, HBD 0, PSA 122.05, QED 0.34
Compound (SMILES): C[C@@H]1CCCn2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: DNYGSWNXJXELOX-OAHLLOKOSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 422.51, ALogP 3.27, HBA 8, HBD 1, PSA 75, QED 0.69
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCN(CCO)CC3)CC2)n1
InChIKey: CDIRKSGLXYCJKP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 666.76, ALogP 0.06, HBA 14, HBD 1, PSA 145.52, QED 0.29
Compound (SMILES): COC(OC)c1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: ZCRXZVSIPPHARU-ZIAGYGMSSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 442.52, ALogP 1.4, HBA 10, HBD 1, PSA 108.09, QED 0.68
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-CQSZACIVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
InChIKey: BZNSXRRFSXPCLY-CYBMUJFWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YFQAUSFVKOPFMO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 452.84, ALogP 5.97, HBA 4, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(F)cc1
InChIKey: MGFIPRDVFZZANE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): N#CCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: DZYJQAKCPQYEKD-SHTZXODSSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/Tyk2 in human PBMC assessed as reduction in IFNalpha-induced STAT4 phosphorylation pre-incubated for 30 mins before IFNalpha stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.46, ALogP 3.13, HBA 6, HBD 2, PSA 123.18, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YFQAUSFVKOPFMO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 452.84, ALogP 5.97, HBA 4, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(F)cc1
InChIKey: MGFIPRDVFZZANE-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YFQAUSFVKOPFMO-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 452.84, ALogP 5.97, HBA 4, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): N#CCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: DZYJQAKCPQYEKD-SHTZXODSSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5 phosphorylation pre-incubated for 30 mins before IL2 stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 389.46, ALogP 3.13, HBA 6, HBD 2, PSA 123.18, QED 0.63
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from recombinant human alpha4beta2 nAChR after 120 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from recombinant human alpha4beta2 nAChR after 120 mins by scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): COC(OC)c1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: ZCRXZVSIPPHARU-ZIAGYGMSSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 6522 nM (pChEMBL 5.190000057220459)
Descriptors: MW 442.52, ALogP 1.4, HBA 10, HBD 1, PSA 108.09, QED 0.68
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-CQSZACIVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
InChIKey: BZNSXRRFSXPCLY-CYBMUJFWSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)CC1(O)C(=O)Nc2ccccc21
InChIKey: AJJYRWYJJMMKIT-FNORWQNLSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.33, ALogP 2.23, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@H](C)C4)cc12
InChIKey: BXMBAARDPRZROY-DMZKTXOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.88, ALogP 5.07, HBA 5, HBD 1, PSA 75.86, QED 0.5
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C(C)(C)C)n3)cc2F)cn1
InChIKey: IEKKCZYIOIEFBB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.6, ALogP 6.44, HBA 7, HBD 1, PSA 60.56, QED 0.39
Compound (SMILES): COC(OC)c1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: ZCRXZVSIPPHARU-ZIAGYGMSSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.52, ALogP 1.4, HBA 10, HBD 1, PSA 108.09, QED 0.68
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-CQSZACIVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
InChIKey: BZNSXRRFSXPCLY-CYBMUJFWSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)CC1(O)C(=O)Nc2ccccc21
InChIKey: AJJYRWYJJMMKIT-FNORWQNLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.33, ALogP 2.23, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): COC(OC)c1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: ZCRXZVSIPPHARU-ZIAGYGMSSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 6522 nM (pChEMBL 5.190000057220459)
Descriptors: MW 442.52, ALogP 1.4, HBA 10, HBD 1, PSA 108.09, QED 0.68
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-CQSZACIVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
InChIKey: BZNSXRRFSXPCLY-CYBMUJFWSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)CC1(O)C(=O)Nc2ccccc21
InChIKey: AJJYRWYJJMMKIT-FNORWQNLSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.33, ALogP 2.23, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@H](C)C4)cc12
InChIKey: BXMBAARDPRZROY-DMZKTXOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.88, ALogP 5.07, HBA 5, HBD 1, PSA 75.86, QED 0.5
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C(C)(C)C)n3)cc2F)cn1
InChIKey: IEKKCZYIOIEFBB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.6, ALogP 6.44, HBA 7, HBD 1, PSA 60.56, QED 0.39
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@H](C)C4)cc12
InChIKey: BXMBAARDPRZROY-DMZKTXOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.88, ALogP 5.07, HBA 5, HBD 1, PSA 75.86, QED 0.5
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C(C)(C)C)n3)cc2F)cn1
InChIKey: IEKKCZYIOIEFBB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.6, ALogP 6.44, HBA 7, HBD 1, PSA 60.56, QED 0.39
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@H](C)C4)cc12
InChIKey: BXMBAARDPRZROY-DMZKTXOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.88, ALogP 5.07, HBA 5, HBD 1, PSA 75.86, QED 0.5
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C(C)(C)C)n3)cc2F)cn1
InChIKey: IEKKCZYIOIEFBB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.6, ALogP 6.44, HBA 7, HBD 1, PSA 60.56, QED 0.39
Compound (SMILES): C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1
InChIKey: IVFDDVKCCBDPQZ-MSOLQXFVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli BL21 (DE3) cells in presence of alpha-ketoglutarate and NADPH by fluorescence based biochemical assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 501.56, ALogP 4.46, HBA 5, HBD 3, PSA 103.25, QED 0.36
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5nccs5)nc43)CC2)cc1F
InChIKey: CQEIDBVNJDOWJV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of recombinant human PXR expressed in HepG2 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 568.64, ALogP 1.47, HBA 14, HBD 1, PSA 133.86, QED 0.26
Compound (SMILES): COC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WTHDBTGFIKDFRU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.48, ALogP 4.66, HBA 6, HBD 0, PSA 74.3, QED 0.55
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by ionworks patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): Cc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: HZUVTGUCSFHZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]LSD from human 5-HT4 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) using biotinylated H3K9me3 peptide and alpha-ketoglutarate as substrate pretreated for 1 hr followed by substrate addition measured after 20 mins by LANCE TR-FRET assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): CCCCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: IIEWAJHEHBGVAH-YJBOKZPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin) by Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.51, ALogP 4.67, HBA 4, HBD 1, PSA 41.82, QED 0.63
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: FTVGDRKKJVKLHA-SAZUREKKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain microsomes using OMP substrate by fluorescence based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.39, ALogP 4.8, HBA 4, HBD 3, PSA 79.82, QED 0.66
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21
InChIKey: CEFJVGZHQAGLHS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.37, ALogP 5.67, HBA 5, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1
InChIKey: WREBDSFOSWCPIS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using chromogenic H-D-Ile-L-Pro-L-Arg-p-nitoraniline as substrate by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.43, ALogP 0.53, HBA 9, HBD 4, PSA 169.02, QED 0.43
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Binding activity to inactivated state of recombinant human Cav3.3 expressed in CHO cells assessed as inhibition of tail current amplitude by whole cell patch clamp method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)=O)c1
InChIKey: RYABNVMEDVLJEH-BOVVMFHJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in human RPMI8226 cells using Suc-LLVY-MCA as substrate after 24 to 48 hrs by luminescence-based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1958.46
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: JQWQITMAQMBUDN-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 797.96, ALogP 10.77, HBA 7, HBD 2, PSA 109.58, QED 0.1
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MDA-MB-231 cells assessed as reduction in AKT phosphorylation at Ser473 residue after 2 hrs by fluorescence assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): CCN1CCN(c2ccc(-c3nn(Cc4cn(Cc5ccccc5)nn4)c4nc(NC)ncc34)cn2)CC1
InChIKey: PAZDHXLZWBCXCX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.62, ALogP 2.76, HBA 11, HBD 1, PSA 105.71, QED 0.34
Compound (SMILES): COC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WTHDBTGFIKDFRU-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human PDE11A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.48, ALogP 4.66, HBA 6, HBD 0, PSA 74.3, QED 0.55
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): Cc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: HZUVTGUCSFHZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human 5-HT5A receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of KDM4B (unknown origin) using biotinylated H3K9me3 peptide and alpha-ketoglutarate as substrate pretreated for 1 hr followed by substrate addition measured after 20 mins by LANCE TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: FTVGDRKKJVKLHA-SAZUREKKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using OMP substrate by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 410.39, ALogP 4.8, HBA 4, HBD 3, PSA 79.82, QED 0.66
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21
InChIKey: CEFJVGZHQAGLHS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 510.37, ALogP 5.67, HBA 5, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1
InChIKey: WREBDSFOSWCPIS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA using Z-Gly-Gly-Arg-AMC as substrate after 15 mins by fluorescence assay
Measurement: Ki = 1611 nM (pChEMBL 5.789999961853027)
Descriptors: MW 385.43, ALogP 0.53, HBA 9, HBD 4, PSA 169.02, QED 0.43
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)=O)c1
InChIKey: RYABNVMEDVLJEH-BOVVMFHJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of 26S proteasome in human RPMI8226 cells using Z-LLE-MCA as substrate after 24 to 48 hrs by luminescence-based assaY
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1958.46
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: JQWQITMAQMBUDN-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 797.96, ALogP 10.77, HBA 7, HBD 2, PSA 109.58, QED 0.1
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MDA-MB-231 cells assessed as reduction in AKT phosphorylation at Ser473 residue after 2 hrs by fluorescence assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): CCN1CCN(c2ccc(-c3nn(Cc4cn(Cc5ccccc5)nn4)c4nc(NC)ncc34)cn2)CC1
InChIKey: PAZDHXLZWBCXCX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT (unknown origin) using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 509.62, ALogP 2.76, HBA 11, HBD 1, PSA 105.71, QED 0.34
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): Cc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: HZUVTGUCSFHZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) using biotinylated H3K9me3 peptide and alpha-ketoglutarate as substrate pretreated for 1 hr followed by substrate addition measured after 20 mins by LANCE TR-FRET assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: FTVGDRKKJVKLHA-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of soluble epoxide in mouse brain microsomes using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 410.39, ALogP 4.8, HBA 4, HBD 3, PSA 79.82, QED 0.66
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21
InChIKey: CEFJVGZHQAGLHS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 510.37, ALogP 5.67, HBA 5, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]-Iodoaminopotentidine from human histamine H2 receptor expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): Cc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: HZUVTGUCSFHZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as inhibition of Gs protein-mediated cAMP accumulation by luminescence-based assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) using biotinylated H3K4me3 peptide and alpha-ketoglutarate as substrate pretreated for 1 hr followed by substrate addition measured after 20 mins by LANCE TR-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: FTVGDRKKJVKLHA-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of soluble epoxide in rat brain microsomes using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.39, ALogP 4.8, HBA 4, HBD 3, PSA 79.82, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2901 nM (pChEMBL 5.539999961853027)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from human sigma2 receptor expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): Cc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: HZUVTGUCSFHZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as inhibition of Gs protein-mediated cAMP accumulation by luminescence-based assay
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using biotinylated H3K27me3 peptide and alpha-ketoglutarate as substrate pretreated for 1 hr followed by substrate addition measured after 20 mins by LANCE TR-FRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: FTVGDRKKJVKLHA-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 410.39, ALogP 4.8, HBA 4, HBD 3, PSA 79.82, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44