lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H]1CCN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C1
InChIKey: FKBVLHJCVFCOSQ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-7-amino-4-methylcoumarin as substrate assessed as inhibition of 7-amino-4-methylcoumarin formation after 30 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 2.35, HBA 6, HBD 1, PSA 73.38, QED 0.75
Compound (SMILES): COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc3c(c2)OCO3)cc(OC)c1O
InChIKey: WQXZSCSXVJCPOG-MFRYECHYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 386.4, ALogP 3.21, HBA 7, HBD 1, PSA 75.61, QED 0.86
Compound (SMILES): COc1cc([C@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O
InChIKey: VBIRCRCPHNUJAS-FQZPYLGXSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 356.37, ALogP 3.2, HBA 6, HBD 1, PSA 66.38, QED 0.91
Compound (SMILES): COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O
InChIKey: VBIRCRCPHNUJAS-NSMLZSOPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 356.37, ALogP 3.2, HBA 6, HBD 1, PSA 66.38, QED 0.91
Compound (SMILES): CC(C)(O)C1=C[C@@H](O)[C@@](C)(O)CC1
InChIKey: CYSRURFSGZEJNU-SCZZXKLOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 186.25, ALogP 0.59, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): COc1ccc([C@@H](O)[C@H](O)CO)cc1OC
InChIKey: NHELEQGRSPWRNT-LDYMZIIASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.24, ALogP 0.09, HBA 5, HBD 3, PSA 79.15, QED 0.67
Compound (SMILES): C/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: OCUXKVCDBHKIIP-QYHQRLDKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 221.34, ALogP 3.23, HBA 1, HBD 1, PSA 29.1, QED 0.3
Compound (SMILES): CC=C/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: VLGRWXYRKYWRPX-NWUZEOGLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 247.38, ALogP 3.78, HBA 1, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): Clc1cccc(C2CCNCC2)c1.O=C(O)C(F)(F)F
InChIKey: MWMXKEUTWQIWEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor expressed in CHO cells by fluorescence based calcium mobilization assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 195.69, ALogP 2.81, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cl.c1ccc2c(C3CCNCC3)c[nH]c2c1
InChIKey: LBGZMMNZWGMAGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 200.29, ALogP 2.63, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): Cl.FC(F)(F)c1cccc(C2=CCNCC2)c1
InChIKey: RJFISGALWPADNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 227.23, ALogP 3.08, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cl.Clc1cccc(C2=CCNCC2)c1
InChIKey: WHJHLHRSTDZYND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 193.68, ALogP 2.72, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1.Cl
InChIKey: SECBXDQTDNNDSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1
InChIKey: JCQWLKQBYHSHOG-DAYKGMGPSA-N
Target: DNA polymerase iota (SINGLE PROTEIN), Mus musculus
UniProt: Q6R3M4
Assay: Inhibition of mouse recombinant C-terminal-His6-tagged DNA polymerase iota assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.4, ALogP 2.3, HBA 7, HBD 3, PSA 113.29, QED 0.68
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/CO)=CC2=CC(=O)[C@@]1(C)O
InChIKey: KKSKNERURMTALE-XWEVTOJWSA-N
Target: DNA polymerase iota (SINGLE PROTEIN), Mus musculus
UniProt: Q6R3M4
Assay: Inhibition of mouse recombinant C-terminal-His6-tagged DNA polymerase iota assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 402.4, ALogP 1.27, HBA 8, HBD 4, PSA 133.52, QED 0.55
Compound (SMILES): C/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1
InChIKey: HNVJWWBKFFDQAA-DAYKGMGPSA-N
Target: DNA polymerase iota (SINGLE PROTEIN), Mus musculus
UniProt: Q6R3M4
Assay: Inhibition of mouse recombinant C-terminal-His6-tagged DNA polymerase iota assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 386.4, ALogP 2.3, HBA 7, HBD 3, PSA 113.29, QED 0.68
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: IYIDHSPENPHBBT-VDHJPFPMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of GST-tagged human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 574.58, ALogP 8, HBA 5, HBD 1, PSA 79.2, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CTSDGLVOCJLQNZ-VDHJPFPMSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 574.58, ALogP 8, HBA 5, HBD 1, PSA 79.2, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HLJVHKMEFSMMFG-SJIIYNIPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of GST-tagged human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 588.61, ALogP 7.79, HBA 5, HBD 1, PSA 79.2, QED 0.21
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NWQQGEXGFLBXEX-SJIIYNIPSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 588.61, ALogP 7.79, HBA 5, HBD 1, PSA 79.2, QED 0.21
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XQGXOXVSAUAUSH-PDBIHYPHSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 532.54, ALogP 7.36, HBA 4, HBD 1, PSA 69.97, QED 0.27
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3cccc(Oc4ccccc4)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: HYNMMCAQHPZHCX-VFHDLGNDSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 536.61, ALogP 6.99, HBA 6, HBD 1, PSA 88.43, QED 0.24
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(Oc4ccccc4)cc3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: QKDHZNCZGGNFBK-VFHDLGNDSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 536.61, ALogP 6.99, HBA 6, HBD 1, PSA 88.43, QED 0.24
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: UMZVOCOSSAZIRB-PCYGFIDKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: YSDFKOUUBRUKRX-PCYGFIDKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc4ccccc4c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: WLTNOSAYEPRSSW-QNQJOHRQSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 494.57, ALogP 6.35, HBA 5, HBD 1, PSA 79.2, QED 0.32
Compound (SMILES): CCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccnc2)s1
InChIKey: RETYXXYXGODRSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.88, ALogP 4.7, HBA 5, HBD 0, PSA 58.98, QED 0.63
Compound (SMILES): CC(C)[C@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: PLLATLJFWFCODP-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.66, ALogP 4.68, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(CN)cc2)c1
InChIKey: SVSGGNNTSJRRTJ-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Activities on KLK6 (Boc-QAR-AMC): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.39, ALogP 3.4, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): Cc1cn(-c2ccc3c(C)nc(N)nc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: CMSOUOVTKNTIQH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Erk phosphorylation in human AU565 cells after 24 hrs by TRITC assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 334.42, ALogP 3.77, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: KQTQQJVFFASAJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 397.87, ALogP 5.59, HBA 1, HBD 3, PSA 60.68, QED 0.36
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)[C@@H]3C[C@H]3C)c2C)cc1
InChIKey: HSEURPKENJFQMI-NOZJJQNGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.4, ALogP 3.72, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Br)cnc3[nH]2)cc1
InChIKey: WOTWXKACTZFRQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.32, ALogP 3.81, HBA 5, HBD 3, PSA 74.86, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3c(OCC4CCNCC4)c(Br)cnc3[nH]2)cc1
InChIKey: XVLUNMSWJVTNRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 417.31, ALogP 3.77, HBA 5, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(C)=O)c(Br)cnc3[nH]2)cc1
InChIKey: CFBXWHPXNROFFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.3, ALogP 3.33, HBA 5, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C(C)C)c(Br)cnc3[nH]2)cc1
InChIKey: VLQLXNFFVREKBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.35, ALogP 3.97, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C(C)(C)C)c(Br)cnc3[nH]2)cc1
InChIKey: CZBLMYRJPRLVRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.38, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CC4)c(Br)cnc3[nH]2)cc1
InChIKey: GFHRPONHRZBFNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.33, ALogP 3.72, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4(CN)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: XUELBKVSGYWSKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.38, ALogP 3.05, HBA 6, HBD 4, PSA 117.95, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCC4)c(Br)cnc3[nH]2)cc1
InChIKey: DECBFIYBUIMGPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.36, ALogP 4.11, HBA 5, HBD 3, PSA 91.93, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c(NCCCN(C)C(=O)C4CCC4)c(Br)cnc3[nH]2)cc1
InChIKey: OFEARPZEWOLQGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.39, ALogP 4.46, HBA 5, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CC(O)C4)c(Br)cnc3[nH]2)cc1
InChIKey: WHHJYUVJNITNFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.36, ALogP 3.09, HBA 6, HBD 4, PSA 112.16, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(Br)cnc3[nH]2)cc1
InChIKey: JUWVGQDRIAVTIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.39, ALogP 4.5, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)c4ccccc4)c(Br)cnc3[nH]2)cc1
InChIKey: GRIONNZJVZNNLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 480.37, ALogP 4.63, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)c4cccnc4)c(Br)cnc3[nH]2)cc1
InChIKey: ZEEVDVUFURMNEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 481.35, ALogP 4.02, HBA 6, HBD 3, PSA 104.82, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)c4cccs4)c(Br)cnc3[nH]2)cc1
InChIKey: NSNZIHNPWOUVQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 486.4, ALogP 4.69, HBA 6, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): Nc1cccc(-c2nc3c(NCCCNC(=O)C4CCC4)c(Br)cnc3[nH]2)c1
InChIKey: ZFQFDCSTGATGQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.35, ALogP 3.69, HBA 5, HBD 4, PSA 108.72, QED 0.33
Compound (SMILES): O=C(NCCCNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12)C1CCC1
InChIKey: HYCRTUWVJJGNKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 555.52, ALogP 4.97, HBA 6, HBD 3, PSA 95.17, QED 0.29
Compound (SMILES): NC(=O)c1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCCCNC(=O)C1CCC1
InChIKey: IUDBEIQBJIEKNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 519.65, ALogP 3.31, HBA 7, HBD 4, PSA 138.26, QED 0.27
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(C(N)=O)cnc3[nH]2)cc1
InChIKey: XHNAYNYWJBNROG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 436.52, ALogP 2.84, HBA 6, HBD 4, PSA 135.02, QED 0.38
Compound (SMILES): COc1ccccc1-c1nc2c(NCC(O)CNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: QKAVQJBBCRMGMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.36, ALogP 3.09, HBA 6, HBD 4, PSA 112.16, QED 0.4
Compound (SMILES): COc1ccc(F)cc1-c1nc2c(NCCCNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: RWFVTYXPQZEJCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.35, ALogP 4.25, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): COc1cc(F)ccc1-c1nc2c(NCCCNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: RYGAYBGVUQJRJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HEK293 cells coexpressing TLR3 after 4.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 476.35, ALogP 4.25, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1
InChIKey: VJJMIHLDIPOSDI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.77, ALogP 4.85, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): Nc1ncnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: JSPXITPXMRLRIW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human non-inactivated NaV 1.7 channel expressed in HEK293 cells by manual whole cell patch clamp assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 313.75, ALogP 3.64, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: XXQSOIJXIKSRGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Cc1cncc(-c2cccc(C3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: FJJHRLCGQGECLA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 320.4, ALogP 2.66, HBA 3, HBD 2, PSA 69.08, QED 0.91
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccccc4)NC(=N)N(C)C3=O)c2)c1
InChIKey: LRYKHTDVFXMHEH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 371.44, ALogP 3.6, HBA 3, HBD 2, PSA 65.42, QED 0.74
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O
InChIKey: PNSQCPQDRVOKMA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 342.4, ALogP 2.99, HBA 3, HBD 2, PSA 69.08, QED 0.77
Compound (SMILES): COc1cccc(-c2cccc(C3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: NCNMSGOJBLVCOM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.41, ALogP 2.96, HBA 3, HBD 2, PSA 65.42, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(C#N)c3)c2)(C2CC2)C1=O
InChIKey: RCSWOKAWDNQMMD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 330.39, ALogP 2.83, HBA 3, HBD 2, PSA 79.98, QED 0.91
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccnc3)c2)(C2CC2)C1=O
InChIKey: WPHFNWNNCCSZJG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 306.37, ALogP 2.35, HBA 3, HBD 2, PSA 69.08, QED 0.91
Compound (SMILES): COc1cncc(-c2cccc(C3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: VBEPQYVSCSCKOC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 336.4, ALogP 2.36, HBA 4, HBD 2, PSA 78.31, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cncc(C#N)c3)c2)(C2CC2)C1=O
InChIKey: YNHHKAKPUCUXLP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 331.38, ALogP 2.22, HBA 4, HBD 2, PSA 92.87, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cncc(F)c3)c2)(C2CC2)C1=O
InChIKey: SYCWNJCJKWUGNM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.36, ALogP 2.49, HBA 3, HBD 2, PSA 69.08, QED 0.91
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1
InChIKey: UKTNDHDKOFVMKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.77, ALogP 4.85, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: CQNLZLUWQRHCES-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): CN(c1ccc(Cl)cc1)c1ccc(Nc2nccc(N)n2)cc1
InChIKey: WVWFBDNEALDWKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.8, ALogP 4.22, HBA 5, HBD 2, PSA 67.07, QED 0.75
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccccc3Cl)cc2)n1
InChIKey: MRPYQYRDAONMAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: CSMDEJLWCPVNEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 296.31, ALogP 3.73, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1
InChIKey: QRJDTECPLGOOBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 292.34, ALogP 3.9, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(C4CC4)cc3)cc2)n1
InChIKey: GIQYVHZISTVSOH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.38, ALogP 4.47, HBA 5, HBD 2, PSA 73.06, QED 0.73
Compound (SMILES): N#Cc1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1
InChIKey: RIZAVMPJLRUDKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 303.33, ALogP 3.47, HBA 6, HBD 2, PSA 96.85, QED 0.77
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIKey: UYHQZAYRYVKPCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.31, ALogP 4.61, HBA 5, HBD 2, PSA 73.06, QED 0.72
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIKey: VFBZQFVDFIBXGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 362.31, ALogP 4.49, HBA 6, HBD 2, PSA 82.29, QED 0.7
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: RRCQMMXZKUITON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.31, ALogP 3.73, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3cncc(N)n3)cc2)cc1
InChIKey: RGEBGRLYAPVJLZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.34, ALogP 3.9, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIKey: PMMALHFQLZXMOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.31, ALogP 4.61, HBA 5, HBD 2, PSA 73.06, QED 0.72
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIKey: YBPKUYHMTYRITD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human non-inactivated NaV 1.7 channel expressed in HEK293 cells by manual whole cell patch clamp assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 362.31, ALogP 4.49, HBA 6, HBD 2, PSA 82.29, QED 0.7
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: AKEOVDDAHTWBGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.58, ALogP 4.6, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Cc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: MIOOLADVEXMJRX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: JAUQXVXTUFWMRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.52, ALogP 4.12, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Clc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIKey: KIUVANHMCMVTAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.97, ALogP 4.63, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: ZRNIZULKPGNHJB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.4, ALogP 4.58, HBA 6, HBD 2, PSA 103.27, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: CIPPBSIONMAVDW-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 506.43, ALogP 5.15, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: CGGSZBTXQJLOGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patchXpress assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 405.53, ALogP 3.98, HBA 7, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): FC(F)(F)c1nc(OC2CCN(Cc3cscn3)CC2)c2ccn(Cc3ccccc3)c2n1
InChIKey: MIQLGALOHDCCLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 473.52, ALogP 5, HBA 7, HBD 0, PSA 56.07, QED 0.39
Compound (SMILES): Fc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: SFDBYELGYJKPAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.52, ALogP 4.12, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Clc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIKey: WXZNLCQMGILZDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.97, ALogP 4.63, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Cc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: GQJOVRAJLZZUTH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIKey: BJWJWHANJDRZGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: GMNUDKNXDRQFJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): FC(F)(F)c1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: UMLBPTKZCLVUIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 473.52, ALogP 5, HBA 7, HBD 0, PSA 56.07, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIKey: SSECJOYWYAMJRN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 473.52, ALogP 5, HBA 7, HBD 0, PSA 56.07, QED 0.39
Compound (SMILES): Fc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1F
InChIKey: NGNSDMCZYBVHJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.51, ALogP 4.26, HBA 7, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): Fc1c(Cl)cccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: VNNYSEDDLCBJFP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 457.96, ALogP 4.77, HBA 7, HBD 0, PSA 56.07, QED 0.42
Compound (SMILES): Fc1c(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cccc1C(F)(F)F
InChIKey: HAYGNNHVUSBUBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 491.51, ALogP 5.14, HBA 7, HBD 0, PSA 56.07, QED 0.35
Compound (SMILES): Fc1cccc(F)c1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: KGXDTVHRHKTTQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.51, ALogP 4.26, HBA 7, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): c1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)cc1
InChIKey: BAOSULLFFBZYSX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.51, ALogP 4.52, HBA 5, HBD 0, PSA 43.18, QED 0.48
Compound (SMILES): Cc1cccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)n1
InChIKey: WOOZKYJTHJWUFV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)nc1
InChIKey: NSBIALIUYQEBEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1ccnc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)c1
InChIKey: INMXDYHKDXGDPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1cccnc1CN1CCC(Oc2ncnc3c2ccn3Cc2ccccc2)CC1
InChIKey: TZUOZTCIJCIQGB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)n1
InChIKey: BMIXXIGEPMPTIS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Fc1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)nc1
InChIKey: APNKIFBEFRZJNR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 0, PSA 56.07, QED 0.47