lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
InChIKey: LWFSEIAZYYPLOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 359.5, ALogP 2.45, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): N#CC1(Nc2ccc3ccccc3c2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AZGQGKCMEUZXLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 164.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 434.57, ALogP 3.5, HBA 5, HBD 2, PSA 99.22, QED 0.62
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(OS(=O)(=O)F)c3)c2cc1OCCOC
InChIKey: DFSDQJWWAXBBHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR C797S mutant (unknown origin) by kinomescan analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 467.48, ALogP 3.02, HBA 10, HBD 1, PSA 118.1, QED 0.31
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: NRHZDVWFLPAECO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR-beta (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.41, ALogP 6.11, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: MEXZVHOUPRKREA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 415.56, ALogP 2.78, HBA 4, HBD 1, PSA 83.71, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LSYRXVWVZALKBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 3814 nM (pChEMBL 5.420000076293945)
Descriptors: MW 569.86, ALogP 7.08, HBA 4, HBD 1, PSA 83.71, QED 0.19
Compound (SMILES): Cc1ccc(NC2(C#N)CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BYSUGKGXHOFQNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 398.53, ALogP 2.66, HBA 5, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: BKVJPJJTLCWVRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 492.65, ALogP 3.25, HBA 5, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: ZHSULWJCWFHCBW-BHLMYSNQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin) assessed as inhibition constant
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.99, ALogP 3.89, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccc4ccccc4c3)CC2)cc1
InChIKey: ACJVPQAYMMXRFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.56, ALogP 3.61, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2)cc1
InChIKey: COAJSLOYKGAEOP-PKTZIBPZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22
Compound (SMILES): COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2cc1OC
InChIKey: MRKFVLTUFONGMP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using S-2366 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 392.37, ALogP 3.16, HBA 8, HBD 1, PSA 113.88, QED 0.32
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC
InChIKey: OATHVDKMFZZHHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human JNK1 assessed as dissociation constant by Adp-glo assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): CCC(=O)N(c1ccc(C)cc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LZLRYJKMKKSIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 429.59, ALogP 3.09, HBA 4, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)c3c(F)c(F)c(F)c(F)c3F)c3ccccc3)CC2)cc1
InChIKey: HNQGAZGWTZVETD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by stop-flow method
Measurement: Ki = 196.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 553.55, ALogP 4.38, HBA 4, HBD 1, PSA 83.71, QED 0.27
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccc(Br)cc2)o1
InChIKey: HABXFULFAHHKNN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Time dependent inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells measured after 60 mins by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.22, ALogP 3.2, HBA 5, HBD 0, PSA 74.87, QED 0.66
Compound (SMILES): COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1
InChIKey: VDXGLZJPQRGNLY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant N-terminal GST tagged-c-KIT (544 to end residues) expressed in baculovirus infected Sf9 cells using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 321.34, ALogP 3.07, HBA 7, HBD 0, PSA 78.34, QED 0.58
Compound (SMILES): c1cnc2c(NC[C@H]3CCCNC3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: LCMVLFWIBUQNAX-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.52, ALogP 2.94, HBA 7, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): Cn1c([C@@H](Cc2ccccc2)NCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: SOUVSAISQJMEHD-OAQYLSRUSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 2122 nM (pChEMBL 5.670000076293945)
Descriptors: MW 400.48, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2cnn3C(C)C)cc1
InChIKey: JTZIKJJODWLHHP-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of his-tagged recombinant human PDE9A catalytic domain (P181 to K506 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)[nH]cnc3c2)cc1)Nc1ccc(F)c(F)c1
InChIKey: PAQLCNBPWYBOJT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) in presence of ATP
Measurement: IC50 = 176.2 nM (pChEMBL 6.75)
Descriptors: MW 392.37, ALogP 4.51, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cccnc12)c1ccccc1F
InChIKey: RMNWCAVVOGDRGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome using midazolam as substrate preincubated with compound for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)CCl)c3ccccc3)CC2)cc1
InChIKey: BWVZNCUGKXSBBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 681.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.98, ALogP 2.61, HBA 4, HBD 1, PSA 83.71, QED 0.68
Compound (SMILES): Cc1ccc(NC2CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: OJMWMNBVLAUFIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 710.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.52, ALogP 2.76, HBA 4, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: PJRBNNKAYRHMNT-BHLMYSNQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as inhibition constant
Measurement: Ki = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 480.44, ALogP 4.16, HBA 7, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
InChIKey: LWFSEIAZYYPLOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 359.5, ALogP 2.45, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): N#CC1(Nc2ccc3ccccc3c2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AZGQGKCMEUZXLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 2242 nM (pChEMBL 5.650000095367432)
Descriptors: MW 434.57, ALogP 3.5, HBA 5, HBD 2, PSA 99.22, QED 0.62
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(OS(=O)(=O)F)c3)c2cc1OCCOC
InChIKey: DFSDQJWWAXBBHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 mutant (unknown origin) by kinomescan analysis
Measurement: IC50 < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 467.48, ALogP 3.02, HBA 10, HBD 1, PSA 118.1, QED 0.31
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: NRHZDVWFLPAECO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in African green monkey CV-1 cells incubated for 18 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.41, ALogP 6.11, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: MEXZVHOUPRKREA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.56, ALogP 2.78, HBA 4, HBD 1, PSA 83.71, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LSYRXVWVZALKBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 569.86, ALogP 7.08, HBA 4, HBD 1, PSA 83.71, QED 0.19
Compound (SMILES): Cc1ccc(NC2(C#N)CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BYSUGKGXHOFQNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.53, ALogP 2.66, HBA 5, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: BKVJPJJTLCWVRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 492.65, ALogP 3.25, HBA 5, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccc4ccccc4c3)CC2)cc1
InChIKey: ACJVPQAYMMXRFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 8823 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.56, ALogP 3.61, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2)cc1
InChIKey: COAJSLOYKGAEOP-PKTZIBPZSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC
InChIKey: OATHVDKMFZZHHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human JNK2 assessed as dissociation constant by Adp-glo assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): CCC(=O)N(c1ccc(C)cc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LZLRYJKMKKSIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 676.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 429.59, ALogP 3.09, HBA 4, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)c3c(F)c(F)c(F)c(F)c3F)c3ccccc3)CC2)cc1
InChIKey: HNQGAZGWTZVETD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA-XIII incubated for 15 mins by stop-flow method
Measurement: Ki = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 553.55, ALogP 4.38, HBA 4, HBD 1, PSA 83.71, QED 0.27
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccc(Br)cc2)o1
InChIKey: HABXFULFAHHKNN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells assessed as inhibition constant
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.22, ALogP 3.2, HBA 5, HBD 0, PSA 74.87, QED 0.66
Compound (SMILES): COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1
InChIKey: VDXGLZJPQRGNLY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST tagged-EGFR using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 321.34, ALogP 3.07, HBA 7, HBD 0, PSA 78.34, QED 0.58
Compound (SMILES): Cn1c([C@@H](Cc2ccccc2)NCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: SOUVSAISQJMEHD-OAQYLSRUSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 400.48, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2cnn3C(C)C)cc1
InChIKey: JTZIKJJODWLHHP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of his-tagged recombinant human PDE10A catalytic domain (S439 to A766 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)[nH]cnc3c2)cc1)Nc1ccc(F)c(F)c1
InChIKey: PAQLCNBPWYBOJT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 392.37, ALogP 4.51, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cccnc12)c1ccccc1F
InChIKey: RMNWCAVVOGDRGR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome using dextromethorphan as substrate preincubated with compound for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)CCl)c3ccccc3)CC2)cc1
InChIKey: BWVZNCUGKXSBBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.98, ALogP 2.61, HBA 4, HBD 1, PSA 83.71, QED 0.68
Compound (SMILES): Cc1ccc(NC2CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: OJMWMNBVLAUFIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 373.52, ALogP 2.76, HBA 4, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: PJRBNNKAYRHMNT-BHLMYSNQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.44, ALogP 4.16, HBA 7, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
InChIKey: LWFSEIAZYYPLOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 359.5, ALogP 2.45, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): N#CC1(Nc2ccc3ccccc3c2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AZGQGKCMEUZXLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 434.57, ALogP 3.5, HBA 5, HBD 2, PSA 99.22, QED 0.62
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(OS(=O)(=O)F)c3)c2cc1OCCOC
InChIKey: DFSDQJWWAXBBHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.48, ALogP 3.02, HBA 10, HBD 1, PSA 118.1, QED 0.31
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: NRHZDVWFLPAECO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in African green monkey CV-1 cells incubated for 18 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.41, ALogP 6.11, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: MEXZVHOUPRKREA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 415.56, ALogP 2.78, HBA 4, HBD 1, PSA 83.71, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LSYRXVWVZALKBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 569.86, ALogP 7.08, HBA 4, HBD 1, PSA 83.71, QED 0.19
Compound (SMILES): Cc1ccc(NC2(C#N)CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BYSUGKGXHOFQNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.53, ALogP 2.66, HBA 5, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: BKVJPJJTLCWVRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 492.65, ALogP 3.25, HBA 5, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccc4ccccc4c3)CC2)cc1
InChIKey: ACJVPQAYMMXRFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 253.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.56, ALogP 3.61, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2)cc1
InChIKey: COAJSLOYKGAEOP-PKTZIBPZSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC
InChIKey: OATHVDKMFZZHHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to human JNK3 assessed as dissociation constant by Adp-glo assay
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): CCC(=O)N(c1ccc(C)cc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LZLRYJKMKKSIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 429.59, ALogP 3.09, HBA 4, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)c3c(F)c(F)c(F)c(F)c3F)c3ccccc3)CC2)cc1
InChIKey: HNQGAZGWTZVETD-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA-XIV incubated for 15 mins by stop-flow method
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 553.55, ALogP 4.38, HBA 4, HBD 1, PSA 83.71, QED 0.27
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1
InChIKey: VDXGLZJPQRGNLY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant GST tagged-RET using IRF-1Rtide as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 321.34, ALogP 3.07, HBA 7, HBD 0, PSA 78.34, QED 0.58
Compound (SMILES): Cn1c([C@@H](Cc2ccccc2)NCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: SOUVSAISQJMEHD-OAQYLSRUSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1884 nM (pChEMBL 5.71999979019165)
Descriptors: MW 400.48, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2cnn3C(C)C)cc1
InChIKey: JTZIKJJODWLHHP-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of full-length recombinant human PDE11A using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)[nH]cnc3c2)cc1)Nc1ccc(F)c(F)c1
InChIKey: PAQLCNBPWYBOJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 392.37, ALogP 4.51, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cccnc12)c1ccccc1F
InChIKey: RMNWCAVVOGDRGR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using midazolam as substrate preincubated with compound for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: PJRBNNKAYRHMNT-BHLMYSNQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.44, ALogP 4.16, HBA 7, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(OS(=O)(=O)F)c3)c2cc1OCCOC
InChIKey: DFSDQJWWAXBBHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Irreversible covalent inhibition of recombinant full length EGFR (unknown origin) measured immediately in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 467.48, ALogP 3.02, HBA 10, HBD 1, PSA 118.1, QED 0.31
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: NRHZDVWFLPAECO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) transfected in African green monkey CV-1 cells incubated for 18 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.41, ALogP 6.11, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cc1ccc(NC2(C#N)CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BYSUGKGXHOFQNA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membrane by liquid scintillation counter analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.53, ALogP 2.66, HBA 5, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: BKVJPJJTLCWVRQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membrane by liquid scintillation counter analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 492.65, ALogP 3.25, HBA 5, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2)cc1
InChIKey: COAJSLOYKGAEOP-PKTZIBPZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC
InChIKey: OATHVDKMFZZHHN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Binding affinity to human MEK5 assessed as dissociation constant by Adp-glo assay
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1
InChIKey: VDXGLZJPQRGNLY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of human recombinant GST tagged-ROS1 using IRF-1Rtide as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 321.34, ALogP 3.07, HBA 7, HBD 0, PSA 78.34, QED 0.58
Compound (SMILES): Cn1c([C@@H](Cc2ccccc2)NCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: SOUVSAISQJMEHD-OAQYLSRUSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 400.48, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cccnc12)c1ccccc1F
InChIKey: RMNWCAVVOGDRGR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by PatchXpress electrophysiology analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: PJRBNNKAYRHMNT-BHLMYSNQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 480.44, ALogP 4.16, HBA 7, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(OS(=O)(=O)F)c3)c2cc1OCCOC
InChIKey: DFSDQJWWAXBBHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Irreversible covalent inhibition of recombinant full length EGFR (unknown origin) incubated for 4 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 467.48, ALogP 3.02, HBA 10, HBD 1, PSA 118.1, QED 0.31
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2)cc1
InChIKey: COAJSLOYKGAEOP-PKTZIBPZSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC
InChIKey: OATHVDKMFZZHHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Binding affinity to human STK16 assessed as dissociation constant by Adp-glo assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(OS(=O)(=O)F)c3)c2cc1OCCOC
InChIKey: DFSDQJWWAXBBHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 < 1.8 nM (pChEMBL 8.744999885559082)
Descriptors: MW 467.48, ALogP 3.02, HBA 10, HBD 1, PSA 118.1, QED 0.31
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 (unknown origin) by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC
InChIKey: OATHVDKMFZZHHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 in presence of ATP by microplate reader analysis
Measurement: IC50 = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of HIPK1 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 26485 nM (pChEMBL 4.579999923706055)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC
InChIKey: OATHVDKMFZZHHN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using MBP as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 205.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKa (unknown origin) by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase 38 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15208
Assay: Inhibition of NDR1 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 16458 nM (pChEMBL 4.78000020980835)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Inhibition of PKA-C beta (unknown origin) by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 4688 nM (pChEMBL 5.329999923706055)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to IRAK4 (unknown origin) by kinomescan competition binding assay
Measurement: Kd = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding affinity to IRAK1 (unknown origin) by kinomescan competition binding assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in CHO cells at -80 mV holding potential measured after 4 mins by manual patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63