lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N(c2cnc(OCC3CCCC3)c(Cl)c2)c2cc3onc(NS(=O)(=O)C4CC4)c3cc2C12CC2
InChIKey: DUQXIHGOSDMLKU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by patch-clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 529.02, ALogP 5.06, HBA 7, HBD 1, PSA 114.63, QED 0.46
Compound (SMILES): CC(C)COc1ncc(-c2nn(C)c3cc4c(NS(=O)(=O)C5CC5)noc4cc23)cc1Cl
InChIKey: LCDGCXIWJWXFJD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by patch-clamp assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.96, ALogP 4.37, HBA 8, HBD 1, PSA 112.14, QED 0.42
Compound (SMILES): CC(C)COc1ncc(-c2cncc3cc4c(NS(C)(=O)=O)noc4cc23)cc1Cl
InChIKey: SYKAUGWTKXECCO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by patch-clamp assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 446.92, ALogP 4.5, HBA 7, HBD 1, PSA 107.21, QED 0.46
Compound (SMILES): CC(C)COc1ncc(-c2cccc3cc4c(NS(=O)(=O)C5CC5)noc4cc23)cc1Cl
InChIKey: JRPARIHCOQCJCW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by patch-clamp assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.97, ALogP 5.64, HBA 6, HBD 1, PSA 94.32, QED 0.37
Compound (SMILES): O=S1(=O)[C@H](c2ccccc2)CCCCN1Cc1cc(F)c(N2C[C@@H]3[C@H](C2)[C@H]3n2cnnc2)cc1F
InChIKey: LVDLDLNTZZPHDL-QPNVDGBVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from N-terminal 6xHis-GST-tagged human RORc ligand binding domain expressed in Escherichia coli after 3 hrs by scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.59, ALogP 3.92, HBA 6, HBD 0, PSA 71.33, QED 0.53
Compound (SMILES): C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC(CO)(n3cnnc3)CC2)cc1F
InChIKey: IRSBOTJRPTWNMS-NBGIEHNGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from N-terminal 6xHis-GST-tagged human RORc ligand binding domain expressed in Escherichia coli after 3 hrs by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.64, ALogP 3.46, HBA 7, HBD 1, PSA 91.56, QED 0.54
Compound (SMILES): CC(=O)N1CCC(OC(N)=O)(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIKey: XPUAHLBEVYGVFF-MHECFPHRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from N-terminal 6xHis-GST-tagged human RORc ligand binding domain expressed in Escherichia coli after 3 hrs by scintillation counting analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 517.62, ALogP 3.81, HBA 5, HBD 1, PSA 110.01, QED 0.65
Compound (SMILES): O=S1(=O)[C@@H](c2ccccc2)CC[C@H](C(F)F)N1Cc1ccc(N2CCC(n3cnnc3)CC2)cc1F
InChIKey: FATTZAJUJHTOCQ-DNQXCXABSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from N-terminal 6xHis-GST-tagged human RORc ligand binding domain expressed in Escherichia coli after 3 hrs by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 519.59, ALogP 4.56, HBA 6, HBD 0, PSA 71.33, QED 0.48
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1
InChIKey: VDJQMUXJMMLKIN-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 405.92, ALogP 3.01, HBA 8, HBD 3, PSA 110.75, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C#N)n1
InChIKey: HUHRNIHSHWKZQT-QWHCGFSZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.43, ALogP 1.27, HBA 9, HBD 3, PSA 138.95, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C#N)n1
InChIKey: MOYYGXHNCQHYEI-UONOGXRCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 378.44, ALogP 1.87, HBA 8, HBD 3, PSA 126.06, QED 0.64
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1
InChIKey: ZZVNMBNPUAGWHI-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.48, ALogP 2.23, HBA 9, HBD 3, PSA 134.54, QED 0.62
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CN)cc1
InChIKey: AFRWRNQNACDMJY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morrison plot analysis
Measurement: Ki = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 246.32, ALogP 0.33, HBA 6, HBD 3, PSA 106.02, QED 0.7
Compound (SMILES): CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
InChIKey: SHCBCKBYTHZQGZ-DLHMIPLTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin)
Measurement: Ki = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 476.74, ALogP 5.47, HBA 4, HBD 4, PSA 80.92, QED 0.41
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1
InChIKey: QGTBKSTUWGAYSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.37, ALogP 3.42, HBA 7, HBD 3, PSA 120.44, QED 0.59
Compound (SMILES): C/C1=C/C[C@@H](O)[C@@]2(C)CC[C@@](C(C)C)(C[C@@H](O)[C@]3(C)CC[C@H]1O3)O2
InChIKey: NQFSVTNYDHJLAT-BKEOZZTQSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Transactivation of XBP1 in rat IEC-6 cells after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 338.49, ALogP 3.35, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): CC(C)[C@@]12CC[C@@](C)(O1)[C@H](O)CC/C(C=O)=C/CC[C@@]1(C)O[C@@H]1C2
InChIKey: HFYSQTZIFVBRTC-GAYXFKQASA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Transactivation of XBP1 in rat IEC-6 cells after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 336.47, ALogP 3.56, HBA 4, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): C/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1=O
InChIKey: YCQANNMZZHKNIZ-ZLIHTVQJSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Transactivation of XBP1 in rat IEC-6 cells after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 352.47, ALogP 2.53, HBA 5, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1=O
InChIKey: FPSHEXYMLFPCLF-LVWWODSESA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Transactivation of XBP1 in rat IEC-6 cells after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 336.47, ALogP 3.56, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=c1cc(CO)oc(C(Nc2nccs2)c2ccc(F)cc2)c1O
InChIKey: IGFFJVPCUQPWNR-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 348.36, ALogP 2.63, HBA 7, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(CN(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: CIQRELPLISBNEY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 20338 nM (pChEMBL 4.690000057220459)
Descriptors: MW 713.9, ALogP 4.43, HBA 8, HBD 0, PSA 138.44, QED 0.17
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: SJXZJHJITFKNHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 685.85, ALogP 4.13, HBA 8, HBD 0, PSA 138.44, QED 0.18
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(N(Cc3ccc(N(CC(=O)OC)S(=O)(=O)CC)cc3)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: UZZUVIVTTDXMEL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 715.87, ALogP 4.75, HBA 9, HBD 1, PSA 156.46, QED 0.16
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: DJHAOALAXPOSOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 1709 nM (pChEMBL 5.769999980926514)
Descriptors: MW 729.9, ALogP 5.14, HBA 9, HBD 1, PSA 156.46, QED 0.11
Compound (SMILES): COc1ccc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O
InChIKey: SLDOOOYICLSPEH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as 6-methoxy-2-naphthaldehyde formation by fluorometry assay using 40 uM cyano-(6-methoxy-naphthalen-2-yl)-methyl ester as substrate
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.29, ALogP 2.2, HBA 6, HBD 2, PSA 93.06, QED 0.75
Compound (SMILES): COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1
InChIKey: JIBJMBHKGBDCPN-IJTBWITGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as 6-methoxy-2-naphthaldehyde formation by fluorometry assay using 40 uM cyano-(6-methoxy-naphthalen-2-yl)-methyl ester as substrate
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 596.54, ALogP -2.03, HBA 15, HBD 8, PSA 238.2, QED 0.14
Compound (SMILES): COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(OC)c(C(C)=O)c(O[C@H]3OC[C@@](O)(CO)[C@@H]3O)cc2c1
InChIKey: PGDDDJBSORSPAG-NCAJNNROSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as 6-methoxy-2-naphthaldehyde formation by fluorometry assay using 40 uM cyano-(6-methoxy-naphthalen-2-yl)-methyl ester as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 556.52, ALogP -1.94, HBA 14, HBD 7, PSA 214.06, QED 0.17
Compound (SMILES): COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)oc(C)cc3cc2c1
InChIKey: GBGJNKYTLIUCMX-YUMVGKRXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as 6-methoxy-2-naphthaldehyde formation by fluorometry assay using 40 uM cyano-(6-methoxy-naphthalen-2-yl)-methyl ester as substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 596.54, ALogP -2.03, HBA 15, HBD 8, PSA 238.2, QED 0.14
Compound (SMILES): COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIKey: YMXXCMGLMRYEQD-BFTLVBKUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as 6-methoxy-2-naphthaldehyde formation by fluorometry assay using 40 uM cyano-(6-methoxy-naphthalen-2-yl)-methyl ester as substrate
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 608.55, ALogP -2.51, HBA 15, HBD 8, PSA 242.13, QED 0.14
Compound (SMILES): Cc1ccc(F)c(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RRDBKKJRGDARIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1ccc(F)c(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: GHMASSBRZQUWTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Cc1ccc(F)c(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: AAXTYXQSGJCLLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.44, ALogP 4.11, HBA 7, HBD 2, PSA 107.58, QED 0.44
Compound (SMILES): Cc1ccc(F)c(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RPJBEJCOQGUCJS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.46, ALogP 3.34, HBA 7, HBD 3, PSA 126.88, QED 0.37
Compound (SMILES): C=Cc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3nc(C)ccc3F)[nH]2)c1
InChIKey: HZKLJOMOWASAJL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 425.47, ALogP 4.88, HBA 6, HBD 2, PSA 83.79, QED 0.4
Compound (SMILES): Cc1cc(F)cc(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: HBEFMXWZXIZOKI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cc(F)cc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: CMDOQJWYHZTTIH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Cc1nc(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3ncnn3c2)ccc1F
InChIKey: CHSWHFWWHJQIOM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 9.23 nM (pChEMBL 8.039999961853027)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1nc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)ccc1F
InChIKey: YPWLCFQLQUMTCG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Nc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccccc2)n1
InChIKey: RBDZBWPJFMFPMC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 2435.5 nM (pChEMBL 5.610000133514404)
Descriptors: MW 403.49, ALogP 6.13, HBA 4, HBD 1, PSA 61.03, QED 0.38
Compound (SMILES): Nc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)n1
InChIKey: DWOYOTUFPYODGN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 2740.1 nM (pChEMBL 5.559999942779541)
Descriptors: MW 421.48, ALogP 6.26, HBA 4, HBD 1, PSA 61.03, QED 0.36
Compound (SMILES): Nc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: XTPPSJNQPAJNQC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 364.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 437.93, ALogP 6.78, HBA 4, HBD 1, PSA 61.03, QED 0.33
Compound (SMILES): Fc1ccc(-c2nc(F)ccc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: KWKUFNOFOOYHMK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 350.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 424.45, ALogP 6.82, HBA 3, HBD 0, PSA 35.01, QED 0.29
Compound (SMILES): OCc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)n1
InChIKey: FSJCKJJJXKHJPM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 120.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.49, ALogP 6.17, HBA 4, HBD 1, PSA 55.24, QED 0.35
Compound (SMILES): Oc1cnc(-c2ccc(F)cc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIKey: LVENDBNBXWLMQL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 226.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.46, ALogP 6.39, HBA 4, HBD 1, PSA 55.24, QED 0.36
Compound (SMILES): Fc1ccc(-c2ncc(F)cc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: QPDLLHGHIISJJC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 193.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 424.45, ALogP 6.82, HBA 3, HBD 0, PSA 35.01, QED 0.31
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccccc2)[nH]1
InChIKey: ZXSGFWVBKHFTBY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 404.47, ALogP 5.84, HBA 3, HBD 1, PSA 54.98, QED 0.4
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: OOOKPENMJKOYJM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 422.46, ALogP 5.98, HBA 3, HBD 1, PSA 54.98, QED 0.38
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(Cl)cc2)[nH]1
InChIKey: MZOXWWUBEXQRKI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 438.91, ALogP 6.49, HBA 3, HBD 1, PSA 54.98, QED 0.34
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccccc2F)[nH]1
InChIKey: AANQNKYNTXPTKE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 422.46, ALogP 5.98, HBA 3, HBD 1, PSA 54.98, QED 0.38
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2cccc(F)c2)[nH]1
InChIKey: XXZITXCEDDELND-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 422.46, ALogP 5.98, HBA 3, HBD 1, PSA 54.98, QED 0.38
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2F)[nH]1
InChIKey: NMRFPRMCGFXOEN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 440.45, ALogP 6.11, HBA 3, HBD 1, PSA 54.98, QED 0.36
Compound (SMILES): Cc1ccccc1-c1[nH]c(=O)ccc1-c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: SJPTYOQJZOYBHL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.5, ALogP 6.14, HBA 3, HBD 1, PSA 54.98, QED 0.37
Compound (SMILES): Cc1ccc(-c2[nH]c(=O)ccc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: ZOZARLIUNCRDPV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 418.5, ALogP 6.14, HBA 3, HBD 1, PSA 54.98, QED 0.37
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIKey: IUPQIAFARVJMAR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 472.47, ALogP 6.85, HBA 3, HBD 1, PSA 54.98, QED 0.3
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(O[C@@H]5CCCNC5)n4)n[nH]c3cn2)cn1
InChIKey: XJYVGYJMUZECDN-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 375.44, ALogP 2.55, HBA 7, HBD 2, PSA 93.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: UZSKGLPUMSUOBY-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 374.45, ALogP 2.35, HBA 7, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CC[C@@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: NVIMRDPIWGJULC-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.136 nM (pChEMBL 9.869999885559082)
Descriptors: MW 360.43, ALogP 1.96, HBA 7, HBD 2, PSA 101.54, QED 0.58
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: UZSKGLPUMSUOBY-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 374.45, ALogP 2.35, HBA 7, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](N)C5)c4)n[nH]c3cn2)cn1
InChIKey: UKAGZEMTXTYYHX-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 373.46, ALogP 2.95, HBA 6, HBD 2, PSA 88.65, QED 0.58
Compound (SMILES): Cc1ccc(-c2n[nH]c3cnc(-c4cnn(C)c4)cc23)nc1N1CCC[C@H](N)C1
InChIKey: XWOSSDMMJDYDBX-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 388.48, ALogP 2.66, HBA 7, HBD 2, PSA 101.54, QED 0.56
Compound (SMILES): CCn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: BVEIZVVTRHJPMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 374.45, ALogP 2.31, HBA 7, HBD 2, PSA 87.55, QED 0.57
Compound (SMILES): c1cc(-c2n[nH]c3cnc(C4CCCO4)cc23)nc(N2CCNCC2)c1
InChIKey: MBDXCSSBRAZUJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 350.43, ALogP 2.28, HBA 6, HBD 2, PSA 78.96, QED 0.75
Compound (SMILES): c1cc(-c2n[nH]c3cnc(C4CCCOC4)cc23)nc(N2CCNCC2)c1
InChIKey: QKRLKEOSBXNMGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.45, ALogP 2.32, HBA 6, HBD 2, PSA 78.96, QED 0.74
Compound (SMILES): O=C1CN(c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)CCN1
InChIKey: FTQIZXVNFDCIQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.44, ALogP 0.37, HBA 7, HBD 3, PSA 102.07, QED 0.6
Compound (SMILES): c1cc(-c2n[nH]c3cnc(N4CCOCC4)cc23)nc(N2CCNCC2)c1
InChIKey: QIMHWUWINRBUSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 365.44, ALogP 1.27, HBA 7, HBD 2, PSA 82.2, QED 0.72
Compound (SMILES): Cn1cc(-c2cc3c(-c4ccccn4)n[nH]c3cn2)cn1
InChIKey: MILQRCUVJFKCQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 276.3, ALogP 2.42, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: PAKQZSJYQOIVOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 374.45, ALogP 2.22, HBA 7, HBD 2, PSA 87.55, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(C5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: DPCSEKLXKDUSOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 359.44, ALogP 2.89, HBA 6, HBD 2, PSA 84.31, QED 0.59
Compound (SMILES): CCn1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1=O
InChIKey: BAUZKJYZGGFFLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 402.46, ALogP 1.67, HBA 8, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: DDJSMJOXPLNBBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 360.43, ALogP 1.83, HBA 7, HBD 2, PSA 87.55, QED 0.58
Compound (SMILES): N#CCn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: SVYHADKWCWQANW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 385.44, ALogP 1.82, HBA 8, HBD 2, PSA 111.34, QED 0.55
Compound (SMILES): c1cc(-c2n[nH]c3cnc(-c4cnn(CC5CC5)c4)cc23)nc(N2CCNCC2)c1
InChIKey: REZOXLPEJRXIEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 400.49, ALogP 2.7, HBA 7, HBD 2, PSA 87.55, QED 0.54
Compound (SMILES): c1cc(-c2n[nH]c3cnc(-n4ccnc4)cc23)nc(N2CCNCC2)c1
InChIKey: BDYUVBLOKBRWER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 346.4, ALogP 1.62, HBA 7, HBD 2, PSA 87.55, QED 0.59
Compound (SMILES): NC(=O)Cc1cc2c(-c3cccc(N4CCNCC4)n3)n[nH]c2cn1
InChIKey: HNEODCCAWZXTMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.39, ALogP 0.46, HBA 6, HBD 3, PSA 112.82, QED 0.64
Compound (SMILES): NC(=O)Nc1cc2c(-c3cccc(N4CCNCC4)n3)n[nH]c2cn1
InChIKey: KFQYYKRUXDSCRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.38, ALogP 0.92, HBA 6, HBD 4, PSA 124.85, QED 0.56
Compound (SMILES): CN1C(=O)CN(c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)C1=O
InChIKey: KIBZGUOKQUDIFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.42, ALogP 0.83, HBA 7, HBD 2, PSA 110.35, QED 0.64
Compound (SMILES): Fc1ccccc1-c1n[nH]c2cnc(-c3cnccc3O[C@@H]3CCCNC3)cc12
InChIKey: FHAPDLVADXCIGY-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 389.43, ALogP 3.96, HBA 5, HBD 2, PSA 75.72, QED 0.55
Compound (SMILES): Cc1n[nH]c2cnc(-c3cncc(N4CCC(N)CC4)n3)cc12
InChIKey: GOURHBOOQWGQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.38, ALogP 1.65, HBA 6, HBD 2, PSA 96.61, QED 0.75
Compound (SMILES): NC1CCN(c2cncc(-c3cc4c(-c5ccccc5F)n[nH]c4cn3)n2)CC1
InChIKey: GZNLJOZSXCJLOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 389.44, ALogP 3.15, HBA 6, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): NCCNc1cccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)n1
InChIKey: OUQSBZMPAZAVIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 331.38, ALogP 2.45, HBA 6, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): c1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1
InChIKey: XVJJTRNNWYKRTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 357.42, ALogP 2.49, HBA 6, HBD 2, PSA 82.62, QED 0.59
Compound (SMILES): Cc1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1
InChIKey: HWAQNGBXVSEQHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 371.45, ALogP 2.8, HBA 6, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): Cc1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)n1
InChIKey: DXFVPMMMQNXSOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 372.44, ALogP 2.19, HBA 7, HBD 2, PSA 95.51, QED 0.57
Compound (SMILES): c1cncc(-c2cc3cn[nH]c3cn2)c1
InChIKey: WURAEMNOPASLHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 196.21, ALogP 2.02, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cn[nH]c1)c1cccnc1
InChIKey: YOVPEUNLYJIRJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 188.19, ALogP 1.06, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1n[nH]c2cnc(-c3cccnc3)cc12
InChIKey: UQUBWQXJXQJXPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 210.24, ALogP 2.33, HBA 3, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1c[nH]c2cnc(-c3cccnc3)cc12
InChIKey: LFZBWWRGJUKDPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1n[nH]c2cnc(-c3cn[nH]c3)cc12
InChIKey: MPJZDLDOQBVNLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 199.22, ALogP 1.66, HBA 3, HBD 2, PSA 70.25, QED 0.63
Compound (SMILES): Cc1n[nH]c2ccc(-c3cn[nH]c3)cc12
InChIKey: PLIREJBVFKOWNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 198.23, ALogP 2.26, HBA 2, HBD 2, PSA 57.36, QED 0.63
Compound (SMILES): c1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)cc1
InChIKey: OQULQTMKDZGXOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): c1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)nc1
InChIKey: KBGGFQXKCDNJOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 273.3, ALogP 3.08, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): Cc1n[nH]c2cnc(-c3cnccc3N3CCC[C@H](N)C3)cc12
InChIKey: CTZLOSFKKPCJDH-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 308.39, ALogP 2.26, HBA 5, HBD 2, PSA 83.72, QED 0.76
Compound (SMILES): N[C@H]1CCCN(c2ccncc2-c2cc3c(-c4ccccc4F)n[nH]c3cn2)C1
InChIKey: VZZLTWZEAQOFRD-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.45, ALogP 3.75, HBA 5, HBD 2, PSA 83.72, QED 0.56
Compound (SMILES): Cc1nc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)ccc1F
InChIKey: UAPHBPKVBPVNHI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 7.68 nM (pChEMBL 8.119999885559082)
Descriptors: MW 424.44, ALogP 4.11, HBA 7, HBD 2, PSA 107.58, QED 0.44
Compound (SMILES): Cc1nc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)ccc1F
InChIKey: FSKCIMXTQXGDSC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 442.46, ALogP 3.34, HBA 7, HBD 3, PSA 126.88, QED 0.37
Compound (SMILES): C=Cc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3ccc(F)c(C)n3)[nH]2)c1
InChIKey: RQENBOYWBCAECL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 425.47, ALogP 4.88, HBA 6, HBD 2, PSA 83.79, QED 0.4
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIKey: QBIQXEYXJORJLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 5.09, HBA 5, HBD 0, PSA 41.74, QED 0.4
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1Cl
InChIKey: LQRRYCPMPKPDKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.41, ALogP 6.39, HBA 5, HBD 0, PSA 41.74, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1
InChIKey: PVSUEYDGEQXFQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.52, ALogP 6.1, HBA 5, HBD 0, PSA 41.74, QED 0.3
Compound (SMILES): Cc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1C
InChIKey: CLELJDWLAJNMSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 5.7, HBA 5, HBD 0, PSA 41.74, QED 0.34
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1
InChIKey: GKGJGKJYBXXPBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 4.48, HBA 6, HBD 0, PSA 54.63, QED 0.42
Compound (SMILES): c1ccc2c(c1)OCC(CN1CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC1)O2
InChIKey: LTBPWXMCJRDIKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.58, ALogP 4.72, HBA 7, HBD 0, PSA 60.2, QED 0.33
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6o5)CC4)cc3)nc2c1
InChIKey: LPQJKQOHGVKYSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 6.28, HBA 6, HBD 0, PSA 64.53, QED 0.27