lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)OCC(C)(C)C)[C@H]3C)cc2cn[nH]c12
InChIKey: ZOGULHIZBGRKQX-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.56, ALogP 4.37, HBA 4, HBD 1, PSA 78.53, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)OCC(C)(C)C)[C@@H]3C)cc2cn[nH]c12
InChIKey: ZOGULHIZBGRKQX-QGZVFWFLSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.56, ALogP 4.37, HBA 4, HBD 1, PSA 78.53, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: DCLAUMXJFMZEKA-UWJYYQICSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 458.91, ALogP 3.45, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]21
InChIKey: AZSDCDNUQDIYHT-HSQYWUDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.91, ALogP 4.41, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIKey: FLNIJWNPHDTLRP-MECPWLEMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 502.95, ALogP 6.54, HBA 6, HBD 0, PSA 74.97, QED 0.12
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: PPLUNNUWMSHUIH-CDITWBNYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 547.4, ALogP 6.65, HBA 6, HBD 0, PSA 74.97, QED 0.11
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(Br)cc3oc2=O)cc1
InChIKey: VUIHXXXAELJOFV-RTYMFESYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 547.4, ALogP 6.65, HBA 6, HBD 0, PSA 74.97, QED 0.11
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: AUSRXRBOLCJMLP-MECPWLEMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 547.4, ALogP 6.65, HBA 6, HBD 0, PSA 74.97, QED 0.11
Compound (SMILES): CCOc1cccc2cc(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)c(=O)oc12
InChIKey: PGMCBVIOJOAOPK-JDHQLRNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 512.56, ALogP 6.28, HBA 7, HBD 0, PSA 84.2, QED 0.11
Compound (SMILES): CCOc1ccc2cc(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)c(=O)oc2c1
InChIKey: OPBBATLHCQZDGD-NUFNZXCZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 48090 nM (pChEMBL 4.320000171661377)
Descriptors: MW 512.56, ALogP 6.28, HBA 7, HBD 0, PSA 84.2, QED 0.11
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1
InChIKey: NWPRVYMWNXMATN-UXKPLKHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 528.56, ALogP 5.9, HBA 8, HBD 0, PSA 93.43, QED 0.11
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1
InChIKey: ZFCCRSQXPGZKHK-CQYWEGEGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 577.43, ALogP 6.66, HBA 7, HBD 0, PSA 84.2, QED 0.1
Compound (SMILES): C=CCc1cc(OC)c2oc(=O)c(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)cc2c1
InChIKey: GALOGIBAXJCZAA-IIXCLMFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 50520 nM (pChEMBL 4.300000190734863)
Descriptors: MW 538.6, ALogP 6.62, HBA 7, HBD 0, PSA 84.2, QED 0.07
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(N(C)C)cc3oc2=O)cc1
InChIKey: COLOUXZRASNOPC-NUFNZXCZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 511.57, ALogP 5.95, HBA 7, HBD 0, PSA 78.21, QED 0.12
Compound (SMILES): Cc1cccc(/C=C/c2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: DESJWCUTDLCKLL-VOTSOKGWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 310.41, ALogP 1.68, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2cccc(OCc3ccc(C(=O)O)cc3)c2)SC1=S
InChIKey: SBUUWMLPOCXDGC-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 461.56, ALogP 5.68, HBA 5, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): COc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)SC1=S
InChIKey: SYALXDPIEWWOEL-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.56, ALogP 5.38, HBA 6, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): COc1ccccc1N1C(=O)/C(=C/c2cccc(OCc3ccc(C(=O)O)cc3)c2)SC1=S
InChIKey: QLPXUPVIXOBYSH-HMAPJEAMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 5.38, HBA 6, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): CCCCCCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=N)N)n2)cc1
InChIKey: HXWPDMXVVXCNPZ-IBGZPJMESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 383.54, ALogP 5.06, HBA 4, HBD 2, PSA 92.03, QED 0.32
Compound (SMILES): CCCCCCCCc1noc([C@@H]2CCCN2C(=N)N)n1
InChIKey: SDLNUIQXHRTORQ-LBPRGKRZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.42, ALogP 3, HBA 4, HBD 2, PSA 92.03, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1
InChIKey: ADKZEGGKCWTVKB-DEOSSOPVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 453.68, ALogP 7.01, HBA 4, HBD 2, PSA 92.03, QED 0.17
Compound (SMILES): CCCCCCCCCCCCc1noc([C@@H]2CCCN2C(=N)N)n1
InChIKey: FUBFNQPRAMGOOH-INIZCTEOSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.52, ALogP 4.56, HBA 4, HBD 2, PSA 92.03, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCc1noc([C@@H]2CCCN2C(=N)N)n1
InChIKey: WMXGOQUVNNTKFB-FQEVSTJZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.63, ALogP 6.12, HBA 4, HBD 2, PSA 92.03, QED 0.2
Compound (SMILES): N=C(N)N1CCC[C@H]1c1nc(-c2ccc(CS(=O)(=O)c3ccccc3)cc2)no1
InChIKey: HBLLZRFRFRGEKI-KRWDZBQOSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.49, ALogP 2.74, HBA 6, HBD 2, PSA 126.17, QED 0.49
Compound (SMILES): N=C(N)N1CCC[C@H]1c1nc(-c2ccc(I)cc2)no1
InChIKey: ORPRSRWPGDSJTC-JTQLQIEISA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.19, ALogP 2.37, HBA 4, HBD 2, PSA 92.03, QED 0.47
Compound (SMILES): CCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=N)N)n2)cc1
InChIKey: DSBGCXTVKWAZKO-HNNXBMFYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 327.43, ALogP 3.5, HBA 4, HBD 2, PSA 92.03, QED 0.46
Compound (SMILES): CCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1
InChIKey: DJZTVNJMUOGWHU-FQEVSTJZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 397.57, ALogP 5.45, HBA 4, HBD 2, PSA 92.03, QED 0.3
Compound (SMILES): CC(C)(C)C(=O)OCC(CO)c1ccc(OCc2ccccc2)cc1
InChIKey: CIAYTQKJSWSNDK-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant human PKCdelta C1 domain expressed in baculovirus infected insect Sf9 cells after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 342.44, ALogP 3.93, HBA 4, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)OCC(CO)c1ccc(OCc2ccccc2)cc1
InChIKey: QWEMZZCPRQAYMZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant human PKCdelta C1 domain expressed in baculovirus infected insect Sf9 cells after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.45, ALogP 4.13, HBA 4, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C2\C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1
InChIKey: XJFPKGBBIGGHTH-BTUBRQENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 472.59, ALogP 3.28, HBA 6, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2cccc(C(F)(F)F)c2)CC1
InChIKey: TTWDLOQNOSMNMX-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.46, ALogP 3.57, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1
InChIKey: IBIBCFGIOQIBHV-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.46, ALogP 3.57, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): COc1cc(C(F)(F)F)ccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: YALYZRWQAGAROS-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 464.48, ALogP 3.57, HBA 5, HBD 1, PSA 62.24, QED 0.68
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COCc2ccc(C(F)(F)F)cc2)CC1
InChIKey: VSBWCQACGPVKBT-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.49, ALogP 3.7, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): COc1cc(C(F)(F)F)ccc1COCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: BAQUUINKTMAUEY-WLHGVMLRSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.51, ALogP 3.71, HBA 5, HBD 1, PSA 62.24, QED 0.63
Compound (SMILES): O=C(NC1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIKey: LSHATFQUHCHGOI-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.45, ALogP 3.34, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1
InChIKey: MQDHWFBAOKEPSN-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.45, ALogP 3.8, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): COc1cc(C(F)(F)F)ccc1COCC(O)CN1CCC(C(=O)Nc2ccccc2)CC1
InChIKey: IDTATHNFNARTJV-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 466.5, ALogP 3.94, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: ZUIXHSIMKQZYPV-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 612.69, ALogP 2.22, HBA 8, HBD 2, PSA 179.4, QED 0.24
Compound (SMILES): C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CC2COC2)cc1F
InChIKey: ILKCLQBCDOSHSH-JZZRBVRFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding Assay: Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand were mixed in coregulator buffer D (Invitrogen PV4420) containing 5 mM DTT and added to the plate at twice their final concentrations in a volume of 8 microL. Test ligands at 2× the final concentration were then added to the wells in 8 □L of coregulator buffer D containing 5 mM DTT and 4% DMSO. Final incubations contained 1× coregulator buffer D, 5 mM DTT, test ligand, 2% DMSO, 50 nM biotinyl-CPSSHSSLTERKHKILHRLLQEGSPS (American Peptide Company; Vista, Calif.), 2 nM Europium anti-GST (Cisbio 61GSTKLB), 12.5 nM streptavidin-D2 (Cisbio 610SADAB), 50 mM KF, and 10 nM of bacterially-expressed human RORc ligand binding domain protein containing an N-terminal 6×His-GST-tag and residues 262-507 of Accession NP_005051. Ten test ligand concentrations were tested in duplicate. After the reaction plates were incubated for 3 h in the dark at room temperature (22-23° C.), the plate was read on an EnVision plate reader (PerkinElmer) following the Europium/D2 HTRF protocol (ex 320, em 615 and 665, 100 Os lag time, 100 flashes, 500 μs window). The time-resolved FRET signal at 665 nm was divided by that at 615 nm to generate the signal ratio of each well.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.56, ALogP 4.13, HBA 4, HBD 1, PSA 66.84, QED 0.67
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc[nH]4)c3)ccc21
InChIKey: LDACHLNBCOVNBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.54, ALogP 6.19, HBA 6, HBD 2, PSA 80.65, QED 0.34
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)ccc21
InChIKey: PYBNNACSMHESLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphorylation of ERK
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 514.63, ALogP 7.86, HBA 6, HBD 2, PSA 80.65, QED 0.24
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: SCUGTCMSRMQNNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 506.53, ALogP 7.21, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): Cn1c(Nc2ccc(C(C)(C)C)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: JSLFPRZIKITLJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphorylation of ERK
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.53, ALogP 7.21, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): Cn1c(Nc2cc(C(C)(C)C)ccc2F)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: KLUQUTDAFSUQQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphorylation of ERK
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 524.52, ALogP 7.35, HBA 6, HBD 2, PSA 80.65, QED 0.24
Compound (SMILES): Cn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: DVJYMPYLFMEZMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphorylation of ERK
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Cn1c(Nc2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: BSOYRWMMIWLZGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphorylation of ERK
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 536.41, ALogP 7.07, HBA 6, HBD 2, PSA 80.65, QED 0.24
Compound (SMILES): Cc1cnc(-c2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)[nH]1
InChIKey: RECKFDASWBRPIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphorylation of ERK
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 482.44, ALogP 6.36, HBA 6, HBD 2, PSA 80.65, QED 0.29
Compound (SMILES): C[C@H]1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: CDJDNJYXUJBYJD-VIFPVBQESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.85, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Ic1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: QSDMHOAEIDKWQL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 7873 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.12, ALogP 2.7, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C
InChIKey: UGGVQUHIBMOFDZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.67, HBA 6, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(F)cc3C)c2c1C
InChIKey: CUXWCTLHYIPDMJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 3.98, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: OGNWKFYJHNZTNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.46, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3)c12
InChIKey: PCNMAFAGYQATHH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 303.32, ALogP 3.58, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1cc(F)ccc1Nc1ncnc2sc(C(=O)O)c(C)c12
InChIKey: ZGSDVEBXWRCHHZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.89, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: CRQZRBXFLRRAIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.37, HBA 6, HBD 2, PSA 84.34, QED 0.7
Compound (SMILES): Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: SKMYKZYXPMRFNN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 3.77, HBA 6, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): CNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: ZGXLPGBXVQLLJW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4.03, HBA 6, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): CCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: QVHDOESZFDSEKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.42, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: GOGWEKLFSKGXQA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 418.49, ALogP 4.05, HBA 7, HBD 2, PSA 85.37, QED 0.54
Compound (SMILES): COCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: RYUUMGNHANZHLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 4.44, HBA 7, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): CC(C)c1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: VEGYNLNZHWVEIZ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase by fluorescence based assay using 20 uM Boc-Gln-Ala-Arg-7-amido-4-methyl coumarinhydrobromide as substrate
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 293.37, ALogP 3.95, HBA 2, HBD 4, PSA 85.89, QED 0.44
Compound (SMILES): CC(C)c1cc(Cl)cc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: SFNWWFZJXCCNJP-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase by fluorescence based assay using 20 uM Boc-Gln-Ala-Arg-7-amido-4-methyl coumarinhydrobromide as substrate
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 327.82, ALogP 4.6, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(N4CCCCC4)c3O)cc2c1
InChIKey: UPKHVFIPJSYMAP-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase by fluorescence based assay using 20 uM Boc-Gln-Ala-Arg-7-amido-4-methyl coumarinhydrobromide as substrate
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.42, ALogP 3.81, HBA 3, HBD 4, PSA 89.13, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(N4CCCCC4)n3)cc2c1
InChIKey: OQIRNRXCCUYMFO-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase by fluorescence based assay using 20 uM Boc-Gln-Ala-Arg-7-amido-4-methyl coumarinhydrobromide as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.41, ALogP 3.5, HBA 3, HBD 3, PSA 81.79, QED 0.51
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(C4(O)CCCCC4)n3)cc2c1
InChIKey: VXVYXKAPTSJLCT-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase by fluorescence based assay using 20 uM Boc-Gln-Ala-Arg-7-amido-4-methyl coumarinhydrobromide as substrate
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 334.42, ALogP 3.67, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(C4(F)CCCCC4)n3)cc2c1
InChIKey: PHVFHKZPZJRDRJ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase by fluorescence based assay using 20 uM Boc-Gln-Ala-Arg-7-amido-4-methyl coumarinhydrobromide as substrate
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.41, ALogP 4.64, HBA 2, HBD 3, PSA 78.55, QED 0.48
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(C4(O)CCCCC4)[n+]3[O-])cc2c1
InChIKey: CMQOQSPVFQTXTQ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase by fluorescence based assay using 20 uM Boc-Gln-Ala-Arg-7-amido-4-methyl coumarinhydrobromide as substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.42, ALogP 2.9, HBA 3, HBD 4, PSA 112.83, QED 0.25
Compound (SMILES): NC(=O)c1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: KRLXYVKWKDSKSA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK-3 alpha using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate incubated for 60 mins by LANCE method relative to control
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 463.49, ALogP 4.71, HBA 7, HBD 1, PSA 100.47, QED 0.41
Compound (SMILES): COC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LDVISLLDEAZEMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 291.33, ALogP 1.79, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IKUFKFYJNZPQLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 333.41, ALogP 2.96, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: WVXCHHVMFRGCEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 277.3, ALogP 1.7, HBA 3, HBD 2, PSA 97.46, QED 0.89
Compound (SMILES): NC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GMVGWUYJGJHIMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 276.32, ALogP 1.1, HBA 3, HBD 2, PSA 103.25, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: HHTRRLDKXBHKKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 320.37, ALogP 0.72, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MBLDYEXWNFSKAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 278.29, ALogP 1.91, HBA 4, HBD 1, PSA 103.3, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OFWFFDCOBHXZME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 248.31, ALogP 1.58, HBA 3, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: LRYBCKXOOIKQND-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 337.4, ALogP 3.23, HBA 3, HBD 1, PSA 77.23, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(O)c3ccccc3)cc2)cc1
InChIKey: PQRZEEYLOZESIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 339.42, ALogP 3.08, HBA 3, HBD 2, PSA 80.39, QED 0.77