lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: ZXSCKGUKWIMOSM-YZSDQEEOSA-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 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.04, ALogP 4.67, HBA 7, HBD 3, PSA 96.09, QED 0.51
Compound (SMILES): CCC(Sc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LJSHEDSLOSMRDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)C1
InChIKey: ILXDCAUPPIOQMK-YLHCSOALSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 623.14, ALogP 3.09, HBA 7, HBD 3, PSA 154.27, QED 0.33
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (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 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccccc1
InChIKey: HFPZHQLESGVWLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell survival
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 365.42, ALogP 3.5, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): CC(Sc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: PEFISWLTINOYMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 6043 nM (pChEMBL 5.21999979019165)
Descriptors: MW 399.35, ALogP 3.37, HBA 7, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc3nccc1c3n2
InChIKey: PPZGIXPLPSHEHY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.38, ALogP 2.93, HBA 6, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(C)C(=O)OC4)cc2)CC1
InChIKey: PUYKVXYHYSNEOJ-INIZCTEOSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 436.52, ALogP 2.57, HBA 7, HBD 1, PSA 90.9, QED 0.7
Compound (SMILES): COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2cc1OC
InChIKey: MRKFVLTUFONGMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Fxa using pNAPEP-8503 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.37, ALogP 3.16, HBA 8, HBD 1, PSA 113.88, QED 0.32
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)ccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WAQSXJCBXLFGKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.44, ALogP 3.49, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: GYPNCSYMNLQDPF-YZSDQEEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 508.49, ALogP 4.94, HBA 7, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3cccc(S(N)(=O)=O)c3)c(C)n2)cc1
InChIKey: GDZTYDDBHMPKTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 403.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.47, ALogP 3.66, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): Cc1cscc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: VBHPPIGKCSGSGG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 2084 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.94, ALogP 6.67, HBA 6, HBD 1, PSA 50.7, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2c[nH]cc2CNCCN)cc1
InChIKey: LUBCTIQAZDQPJR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 273.38, ALogP 2.52, HBA 3, HBD 3, PSA 63.07, QED 0.68
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: Binding affinity to human FLT3 assessed as dissociation constant by Adp-glo assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 434.5, ALogP 4.03, HBA 7, HBD 3, PSA 101.52, QED 0.38
Compound (SMILES): C1=C(c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)COC1
InChIKey: YKOORZPNFGWYGV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.54, ALogP 6.13, HBA 7, HBD 1, PSA 59.93, QED 0.37
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: MBYJXKZXQPJSFR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccccc1
InChIKey: OHEAMFYXJIKCRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell survival
Measurement: IC50 = 47580 nM (pChEMBL 4.320000171661377)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: RODNKXOMRPTUKZ-DRYZDSLUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.34, ALogP 1.31, HBA 8, HBD 4, PSA 116.32, QED 0.35
Compound (SMILES): CC1CC(C)Oc2ccnc3[nH]c(=O)n(c23)-c2cccc(n2)O1
InChIKey: ZDINNWICAGKAOR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 312.33, ALogP 2.05, HBA 6, HBD 1, PSA 82.03, QED 0.69
Compound (SMILES): CC1CCCOc2cccc(n2)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: VVYRMBWTKGWEFU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 2.05, HBA 6, HBD 1, PSA 82.03, QED 0.69
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4OP(=O)(O)/C=C/[C@H]3O2)c(=O)[nH]1
InChIKey: CVVJYLCUZPVMDF-ASRWSEBTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 638.43, ALogP 0.3, HBA 17, HBD 5, PSA 279.96, QED 0.18
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2/C=C/P(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ZIOCJHIXZMBONN-IHHFMVCUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 640.42, ALogP 0.95, HBA 17, HBD 4, PSA 259.99, QED 0.22
Compound (SMILES): CN1CCCCOc2ccnc3[nH]c(=O)n(c23)-c2cc1ccc2Cl
InChIKey: HROZDVMZVQYSLV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.8, ALogP 2.98, HBA 5, HBD 1, PSA 63.15, QED 0.68
Compound (SMILES): COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@@H]3C(N)=O)cc1C
InChIKey: AWESPXQYXBDTJE-QFIPXVFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli BL21 (DE3) cells in presence of alpha-ketoglutarate and NADPH by fluorescence based biochemical assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 544.59, ALogP 3.5, HBA 6, HBD 3, PSA 135.34, QED 0.33
Compound (SMILES): C[C@@H]1/C=C/CC/C=C/C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIKey: PSAJCYLXNSDJCJ-NXQCLTBJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to human FKBP52 FK1 domain expressed in Escherichia coli BL21 DE3 Gold assessed as dissociation constant incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 675.86, ALogP 3.4, HBA 10, HBD 4, PSA 170.9, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccc(C)cc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LZLRYJKMKKSIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human CA-VA incubated for 15 mins by stop-flow method
Measurement: Ki = 492.1 nM (pChEMBL 6.309999942779541)
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 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human CA-VA incubated for 15 mins by stop-flow method
Measurement: Ki = 837.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 553.55, ALogP 4.38, HBA 4, HBD 1, PSA 83.71, QED 0.27
Compound (SMILES): CCC(Oc1cc(F)ccc1OC)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZKZMECIDSBGYIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 44990 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.44, ALogP 1.88, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: VWUDZSUNDZMQRH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (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 652.72, ALogP 2.81, HBA 11, HBD 5, PSA 188.96, QED 0.17
Compound (SMILES): CCCNNC(=O)CCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
InChIKey: WAUXIVPOZQWTTD-LPHFBENJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.65, ALogP 1.16, HBA 6, HBD 6, PSA 145.58, QED 0.15
Compound (SMILES): Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1/C(N)=N/O
InChIKey: PPMGWZOVBXDTHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 using CHKtide as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 301.74, ALogP 2.45, HBA 5, HBD 2, PSA 88.8, QED 0.33
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (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 = 443.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4CCOC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: JSJKTFWURLJSPZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 709.81, ALogP 4.7, HBA 11, HBD 5, PSA 194.95, QED 0.09
Compound (SMILES): CC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: BJALGJWVBDCWDU-SFHVURJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 465.53, ALogP 1.9, HBA 8, HBD 2, PSA 95.51, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: QJHPOVYSWWNXFM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (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 582.62, ALogP 3.63, HBA 10, HBD 4, PSA 165.85, QED 0.23
Compound (SMILES): CN1CC(Oc2nc3ccccc3n2-c2ccccc2)C1
InChIKey: GXNQCMBLKZQYCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 279.34, ALogP 2.72, HBA 4, HBD 0, PSA 30.29, QED 0.74
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 5 mins by FRET assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 364.22, ALogP 3.2, HBA 5, HBD 0, PSA 74.87, QED 0.66
Compound (SMILES): CCC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RIBIRLVPYUBCRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 18790 nM (pChEMBL 4.730000019073486)
Descriptors: MW 414.41, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4ccc(F)c(Cl)c4)c4ncn(CC5CC5)c4n3)CC2)CC1
InChIKey: LFXYFFIMEFNDHC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 542.1, ALogP 4.56, HBA 8, HBD 2, PSA 82.34, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1cccc2c1OC(C)(C)C(=O)N2
InChIKey: BYXPGJRXODOLOR-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of His-tagged human recombinant TRKC G623R mutant
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.1, ALogP 7.63, HBA 6, HBD 4, PSA 109.31, QED 0.2
Compound (SMILES): CCCNNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
InChIKey: PRSKDCSUHRSOQY-LPZNKSAJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 0.48, HBA 5, HBD 5, PSA 116.48, QED 0.29
Compound (SMILES): CCC(Oc1cc(F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YGKRVQCZWFVTEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 364.4, ALogP 2.01, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](Oc1nc3ccccc3n1-c1ccccc1)C2
InChIKey: PULJCGFLKSMODH-PIIMJCKOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.44, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1
InChIKey: VDXGLZJPQRGNLY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant full-length C-terminal His tagged-CK2 alpha expressed in Escherichia coli using tetra-methylbenzidine as substrate in presence of ATP by ELISA analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.52, ALogP 2.94, HBA 7, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): CC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: OWRAOAOTYDAVKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.39, ALogP 3.38, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): CCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: NZJUYULZIBPYPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 2589 nM (pChEMBL 5.590000152587891)
Descriptors: MW 501.46, ALogP 5.98, HBA 7, HBD 1, PSA 66.41, QED 0.39
Compound (SMILES): CN1CCC(Oc2nc3ccccc3n2-c2ccccc2)C1
InChIKey: ITDUNAGUAFBFRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 293.37, ALogP 3.11, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): Cn1c([C@@H](Cc2ccccc2)NCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: SOUVSAISQJMEHD-OAQYLSRUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1836 nM (pChEMBL 5.739999771118164)
Descriptors: MW 400.48, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RNLCBFBVMYAPNZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (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 = 499.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 613.65, ALogP 3.83, HBA 10, HBD 4, PSA 159.86, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: PCEDTTMLXHLGED-SFHVURJKSA-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 500.6, ALogP 2.37, HBA 8, HBD 2, PSA 109.34, QED 0.53
Compound (SMILES): CC(Oc1cc(F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KYTWKFPFQDRWHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 21720 nM (pChEMBL 4.659999847412109)
Descriptors: MW 350.37, ALogP 1.62, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CC(Oc1cc(F)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: SVZPIQVLXWJEGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 7237 nM (pChEMBL 5.139999866485596)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): CN1CC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: ZYXUEFQHTPCDNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 282.34, ALogP 3.28, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: KFOYZMZJCMAUGA-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 413.47, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): COc1ccc(F)cc1OC(C)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: OZVITHJUTPFSHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 362.41, ALogP 1.49, HBA 8, HBD 1, PSA 89.63, QED 0.86
Compound (SMILES): CN1[C@@H]2C[C@@H](Oc3nc4ccccc4n3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: VBTYLZVMQCAWDY-NSBXCQRDSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 347.42, ALogP 3.02, HBA 5, HBD 0, PSA 42.82, QED 0.68
Compound (SMILES): CC(Oc1cccc(F)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RDJVGBNSUWLUKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 24040 nM (pChEMBL 4.619999885559082)
Descriptors: MW 350.37, ALogP 1.62, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: IJRUGZIZSARHLR-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 4.59, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: IFJCPEVUQYVNFU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (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 694.8, ALogP 3.98, HBA 11, HBD 5, PSA 188.96, QED 0.11
Compound (SMILES): CCC(Oc1cc(F)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZGGKKZHFOKZWNM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): CN1CCC(OC(=O)N(c2ccccc2)c2ccccc2)CC1
InChIKey: RQDLDNLBJUDOFV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.4, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RHXATVCQVLJMCL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (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 = 209.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 736.88, ALogP 5.15, HBA 11, HBD 5, PSA 188.96, QED 0.08
Compound (SMILES): c1cnc2c(NC[C@@H]3CNCCO3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: HJCJFGMPMNBXRW-SFHVURJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 406.49, ALogP 1.93, HBA 8, HBD 2, PSA 84.43, QED 0.67
Compound (SMILES): CN1CCCC(Oc2nc3ccccc3n2-c2ccccc2)C1
InChIKey: GZEKHKZVPHPQCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 307.4, ALogP 3.5, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4CCOC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: YQFMZVJORWNYGZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (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 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 723.83, ALogP 5.09, HBA 11, HBD 5, PSA 194.95, QED 0.08
Compound (SMILES): N#Cc1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)ccc1N1CCOCC1
InChIKey: RCXLHSLQXPURIJ-SFHVURJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 16650 nM (pChEMBL 4.78000020980835)
Descriptors: MW 431.5, ALogP 1.8, HBA 9, HBD 2, PSA 108.22, QED 0.62
Compound (SMILES): c1cnc2c(NC[C@@H]3CNCCO3)nc(-c3ccc(C4CCOCC4)cc3)cc2n1
InChIKey: NZIYWLJVQWAPEO-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 405.5, ALogP 2.99, HBA 7, HBD 2, PSA 81.19, QED 0.68
Compound (SMILES): CN1CCC(Oc2nc3ccccc3n2-c2ccccc2)CC1
InChIKey: UWVWASPAVBANND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 307.4, ALogP 3.5, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CN1CCN(Cc2nc3cccnc3n2-c2ccccc2C(=O)O)CC1
InChIKey: BRBVBRCNTVSDRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 1.87, HBA 6, HBD 1, PSA 74.49, QED 0.77
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2cnn3C(C)C)cc1
InChIKey: JTZIKJJODWLHHP-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of full-length recombinant human PDE6C using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](N)Cc2ccccc2)cc1.Cl
InChIKey: FXRYGOYFGKDBFY-LIBFECIDSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.64, ALogP 1.41, HBA 6, HBD 6, PSA 145.58, QED 0.17
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)[nH]cnc3c2)cc1)Nc1ccc(F)c(F)c1
InChIKey: PAQLCNBPWYBOJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 98.8 nM (pChEMBL 7)
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: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of full length recombinant human KAT6B catalytic domain using H4 peptide and [3H]-acetyl-coA as substrate incubated for 1 hr by liquid scintillation counter analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): Cc1ccsc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1-c1cccc(CO)c1
InChIKey: NENVTQZTFIQRHK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 480.62, ALogP 7.18, HBA 7, HBD 2, PSA 70.93, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)CCl)c3ccccc3)CC2)cc1
InChIKey: BWVZNCUGKXSBBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 359.5, ALogP 2.45, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): Cc1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)n1C
InChIKey: VTGKKWYPJZKZBB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in MDP-treated human THP-1 cells preincubated for 30 mins followed by MDP addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 406.9, ALogP 5.35, HBA 7, HBD 1, PSA 68.52, QED 0.44
Compound (SMILES): Cn1cccc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: ZGSRGMUNQNJRJN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.44, ALogP 4.99, HBA 6, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GGRCFWIZJSTQIM-YZSDQEEOSA-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 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 490.05, ALogP 3.7, HBA 8, HBD 4, PSA 116.32, QED 0.46
Compound (SMILES): c1ccc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)cc1
InChIKey: UUUWVKHLQTUXIV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 4358 nM (pChEMBL 5.360000133514404)
Descriptors: MW 354.44, ALogP 5.65, HBA 5, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): N#CC1(Nc2ccc3ccccc3c2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AZGQGKCMEUZXLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.48, ALogP 3.02, HBA 10, HBD 1, PSA 118.1, QED 0.31
Compound (SMILES): CCC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: IHJUENPGSBRDEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 1004 nM (pChEMBL 6)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCC(C(=O)N/N=C3\C(=O)Nc4ccc(F)cc43)CC2)cc1
InChIKey: RNZANDGTVGBACZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 5 mins by ELISA
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 502.53, ALogP 0.6, HBA 7, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): Cc1ccsc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: XTCHKTGNNBBKHW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 374.49, ALogP 6.02, HBA 6, HBD 1, PSA 50.7, QED 0.42
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: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR-alpha (unknown origin) transfected in human HepG2 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): CC1CCCn2ccc(=O)c3ccc(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: ISPCMJYEMFDPOQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.38, ALogP 1.98, HBA 7, HBD 1, PSA 94.8, QED 0.52
Compound (SMILES): CC1CCC(C)n2ccc(=O)c3ccc(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: GGNGZCWJFMTGIR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 377.4, ALogP 2.55, HBA 7, HBD 1, PSA 94.8, QED 0.51
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: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: Inhibition of CaMKI (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): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: MEXZVHOUPRKREA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 415.56, ALogP 2.78, HBA 4, HBD 1, PSA 83.71, QED 0.75
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: FGYOTSYWPQEGSP-RCGKAVQVSA-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 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 492.09, ALogP 4.29, HBA 8, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): CC1(C)NC(=O)c2ccc3cc2N1CCCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: YELAWQNBZMBKBU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of IL-2 release
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 379.42, ALogP 2.17, HBA 6, HBD 2, PSA 92.25, QED 0.62
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: TUEDKFNMSFNCII-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 478.3, ALogP 2.57, HBA 5, HBD 3, PSA 138.64, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LSYRXVWVZALKBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 569.86, ALogP 7.08, HBA 4, HBD 1, PSA 83.71, QED 0.19
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2cc(-c3cc[nH]n3)ccc2n1
InChIKey: IJWNWVKVBJUIJN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): Cc1ccc(NC2(C#N)CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BYSUGKGXHOFQNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA-VII incubated for 15 mins by stop-flow method
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 492.65, ALogP 3.25, HBA 5, HBD 3, PSA 104.53, QED 0.43