lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIKey: RTFXHTVVULHZOG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 419.48, ALogP 3.65, HBA 6, HBD 2, PSA 103.54, QED 0.41
Compound (SMILES): CC(C)OCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1
InChIKey: ZDYLTUCWERCVRV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 451.5, ALogP 4.18, HBA 6, HBD 2, PSA 103.54, QED 0.37
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCCO)c1
InChIKey: OFEAPRLJSLGEFJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 409.42, ALogP 2.75, HBA 6, HBD 3, PSA 114.54, QED 0.52
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OC2CCCOC2)c1
InChIKey: YPZQJNJQSCNYGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 449.48, ALogP 3.93, HBA 6, HBD 2, PSA 103.54, QED 0.55
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCCO2)c1
InChIKey: QTMQGFVLXXWUDA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.48, ALogP 3.93, HBA 6, HBD 2, PSA 103.54, QED 0.53
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCCCO2)c1
InChIKey: VZGDDWLPKWVRME-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.51, ALogP 4.32, HBA 6, HBD 2, PSA 103.54, QED 0.51
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)O)c1
InChIKey: UVADWHFUWOSKFS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 347.37, ALogP 3.16, HBA 4, HBD 3, PSA 105.31, QED 0.66
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)O)c1
InChIKey: IGQRXPNMALPSCN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 365.36, ALogP 3.3, HBA 4, HBD 3, PSA 105.31, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)cc1
InChIKey: AMPHXCQDDJBACG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 361.4, ALogP 3.25, HBA 5, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): CC(N)c1ccc(C(=O)Nc2ccncc2)cc1-c1ccc(F)cc1
InChIKey: JJNXXPMAFUVGRU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 335.38, ALogP 4.16, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): COC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIKey: HXZBDPJYJRNMES-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 361.4, ALogP 3.25, HBA 5, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): CCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIKey: ZGXWJKLBIVLUOV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 375.43, ALogP 3.64, HBA 5, HBD 2, PSA 94.31, QED 0.64
Compound (SMILES): CCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIKey: OVIAEPAPINRQRA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 389.46, ALogP 4.03, HBA 5, HBD 2, PSA 94.31, QED 0.6
Compound (SMILES): CCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIKey: RUKUHGXZSDHQDA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 403.48, ALogP 4.42, HBA 5, HBD 2, PSA 94.31, QED 0.43
Compound (SMILES): CCCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIKey: YKXMTMJTVOENIT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 417.51, ALogP 4.81, HBA 5, HBD 2, PSA 94.31, QED 0.38
Compound (SMILES): CCCCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIKey: FUBSIWRBTDTCKE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.54, ALogP 5.2, HBA 5, HBD 2, PSA 94.31, QED 0.34
Compound (SMILES): COC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1
InChIKey: QZXGEBGSZFKWLS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 379.39, ALogP 3.39, HBA 5, HBD 2, PSA 94.31, QED 0.66
Compound (SMILES): CCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1
InChIKey: PNWBYIFLWUCWKS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 407.45, ALogP 4.17, HBA 5, HBD 2, PSA 94.31, QED 0.57
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OC2CCCCC2)c1
InChIKey: YQBULWCIBBOJTL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.52, ALogP 4.95, HBA 5, HBD 2, PSA 94.31, QED 0.54
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Oc2ccccc2)c1
InChIKey: KPZTWLUVYPPAPE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 441.46, ALogP 4.82, HBA 5, HBD 2, PSA 94.31, QED 0.33
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCC2CCCC2)c1
InChIKey: RZYKWEDHSAVJGB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.52, ALogP 4.81, HBA 5, HBD 2, PSA 94.31, QED 0.53
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCC2CCCCC2)c1
InChIKey: OCSPPDVVHZVDDE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 443.55, ALogP 5.2, HBA 5, HBD 2, PSA 94.31, QED 0.49
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCCC2)c1
InChIKey: NUNFQVBIMBZSRS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.51, ALogP 4.95, HBA 5, HBD 2, PSA 94.31, QED 0.5
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCC2)c1
InChIKey: QIORUDGSQLOVKJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 433.48, ALogP 4.56, HBA 5, HBD 2, PSA 94.31, QED 0.53
Compound (SMILES): COc1ccccc1OCCNCC(O)CCOc1cccc2[nH]c3ccccc3c12
InChIKey: OHYHNEODRHJYSS-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 32550 nM (pChEMBL 4.489999771118164)
Descriptors: MW 420.51, ALogP 4.13, HBA 5, HBD 3, PSA 75.74, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CN(C)CCS2
InChIKey: BGVCEGVSQDOGSB-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92736
Assay: Induction of FKBP12.6 re-binding to PKA-phosphorylated-RyR2 (unknown origin) after 30 mins in presence of [35S]-FKBP12.6 by liquid scintillation counting
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 209.31, ALogP 2.23, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2.Cl
InChIKey: DKKLXCRMAXNIJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in outward tail current after 5 mins at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 424.61, ALogP 4.47, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Cc1sc2nc(SCC(=O)N3CCN(CCO)CC3)[nH]c(=O)c2c1C
InChIKey: FPIMAZZKTLCEPA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 60 mins by colorimetric assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.51, ALogP 0.83, HBA 7, HBD 2, PSA 89.53, QED 0.59
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@]12C
InChIKey: RYKKRNAQWJHRME-MYTOUXFFSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human recombinant mineralocorticoid receptor expressed in HEK-293 cells after 24 hrs assessed as inhibition of aldosterone-induced receptor activity by luciferase reporter gene assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 514.64, ALogP 4.59, HBA 6, HBD 1, PSA 123.45, QED 0.45
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChIKey: BFZHCUBIASXHPK-ATWVFEABSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Transactivation of wild-type human recombinant mineralocorticoid receptor expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.47, ALogP 3.69, HBA 3, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](N)C[C@]12C
InChIKey: JJZRNDBNQRDGDF-ATWVFEABSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as inhibition of [1,2,6,7-3H]-cortisol to [3H]cortisone preincubated for 10 mins before substrate addition by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 329.48, ALogP 3.66, HBA 3, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NCC(=O)OC(C)(C)C)C[C@]12C
InChIKey: KSKUOVWHZUFSQK-OPCRWSCESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as inhibition of [1,2,6,7-3H]-cortisol to [3H]cortisone preincubated for 10 mins before substrate addition by scintillation counting
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 443.63, ALogP 4.63, HBA 5, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NCC(=O)O)C[C@]12C
InChIKey: YLVGBZUGOFZMTJ-ANGCPZDQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as inhibition of [1,2,6,7-3H]-cortisol to [3H]cortisone preincubated for 10 mins before substrate addition by scintillation counting
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 387.52, ALogP 3.38, HBA 4, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): CCOC(=O)/C(CN[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21)=N\O
InChIKey: FBPRINXJBVCWRI-SVMSQMNBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of [1,2,-3H]-cortisone to [3H]cortisol preincubated for 10 mins before substrate addition by scintillation counting
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.6, ALogP 3.68, HBA 7, HBD 2, PSA 105.06, QED 0.27
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NC[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)C[C@]12C
InChIKey: VKPHLSBBJMKUQB-CGRWWXBZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as inhibition of [1,2,6,7-3H]-cortisol to [3H]cortisone preincubated for 10 mins before substrate addition by scintillation counting
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 542.76, ALogP 5.66, HBA 6, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NC[C@@H](CO)NC(=O)OC(C)(C)C)C[C@]12C
InChIKey: YUDWCNHAOLNFDB-QEDGXHOQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as inhibition of [1,2,6,7-3H]-cortisol to [3H]cortisone preincubated for 10 mins before substrate addition by scintillation counting
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 502.7, ALogP 4.18, HBA 6, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NC[C@H](N)C(=O)O)C[C@]12C
InChIKey: YVGKPKBONYGPMB-JNMIDYNYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as inhibition of [1,2,6,7-3H]-cortisol to [3H]cortisone preincubated for 10 mins before substrate addition by scintillation counting
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.56, ALogP 2.7, HBA 5, HBD 3, PSA 109.49, QED 0.64
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](N=[N+]=[N-])C[C@]12C
InChIKey: RLSYKQAZVFIUKL-ATWVFEABSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human recombinant mineralocorticoid receptor expressed in HEK-293 cells after 24 hrs assessed as inhibition of aldosterone-induced receptor activity by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 355.48, ALogP 5.01, HBA 3, HBD 0, PSA 82.9, QED 0.4
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NC[C@@H](N)C(=O)O)C[C@]12C
InChIKey: YVGKPKBONYGPMB-YKAMCSAESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Transactivation of human recombinant mineralocorticoid receptor expressed in HEK-293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 416.56, ALogP 2.7, HBA 5, HBD 3, PSA 109.49, QED 0.64
Compound (SMILES): NCCCOCCOCCOCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: DOLVYXIAWXUFAZ-JFRIYMKVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 904.08, ALogP 0.59, HBA 10, HBD 10, PSA 304.74, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)CNC(=O)CCC(=O)NCCN(CCN)CCNC(=O)CCC(=O)NCC(=O)NCCCCNC(=O)NCc2ccc(CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: RSHSYTFSXZEIOX-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1625.99
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O)CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: VUNSOCGMBRUSCG-FRMZLZDCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1964.4
Compound (SMILES): NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: MSFCSRGFBOQVFY-VNUFCWELSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 757.9, ALogP 0.15, HBA 7, HBD 10, PSA 277.05, QED 0.04
Compound (SMILES): NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: MSFCSRGFBOQVFY-CZCBIWLKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 757.9, ALogP 0.15, HBA 7, HBD 10, PSA 277.05, QED 0.04
Compound (SMILES): NCCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: FKLPZFXVYBYMIS-RYWNGCACSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 828.98, ALogP -0.34, HBA 8, HBD 11, PSA 306.15, QED 0.03
Compound (SMILES): NCCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: FKLPZFXVYBYMIS-UCRKPPETSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 828.98, ALogP -0.34, HBA 8, HBD 11, PSA 306.15, QED 0.03
Compound (SMILES): NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: VWSWQPAVQMMCPT-MDYNBEAQSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 900.06, ALogP -0.83, HBA 9, HBD 12, PSA 335.25, QED 0.03
Compound (SMILES): NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: VWSWQPAVQMMCPT-GXUZKUJRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 900.06, ALogP -0.83, HBA 9, HBD 12, PSA 335.25, QED 0.03
Compound (SMILES): NCCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: RYLWAKKPBHUCLE-SKRAEFHRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 971.13, ALogP -1.33, HBA 10, HBD 13, PSA 364.35, QED 0.02
Compound (SMILES): NCCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: RYLWAKKPBHUCLE-KGLWNCEWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 971.13, ALogP -1.33, HBA 10, HBD 13, PSA 364.35, QED 0.02
Compound (SMILES): NCCOCCOCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: DFFWMMJLBLFNAV-MDYNBEAQSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 846, ALogP 0.19, HBA 9, HBD 10, PSA 295.51, QED 0.03
Compound (SMILES): NCCOCCOCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: DFFWMMJLBLFNAV-GXUZKUJRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 846, ALogP 0.19, HBA 9, HBD 10, PSA 295.51, QED 0.03
Compound (SMILES): NCCCOCCOCCOCCNC(=O)CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: DOLVYXIAWXUFAZ-GKEJWYBXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 904.08, ALogP 0.59, HBA 10, HBD 10, PSA 304.74, QED 0.02
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: LBODTNMZCCOGSK-UDCAZBBNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1718.04
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: LBODTNMZCCOGSK-QBZSOHMWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1718.04
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FRMILORZHWVZRG-SFDIVQKFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1581.89
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YLYCSRLIHWNYMU-NQIIEAPRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1702
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YLYCSRLIHWNYMU-KHWXROTFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1702
Compound (SMILES): CCC(=O)NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: PXNWBWKPLQHYRI-RZYNTDKESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1758.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)CCCC(=O)NCCN(CCN)CCNC(=O)CCCC(=O)NCCCCNC(=O)NCc2ccc(CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VGLAKDPLQDLNLW-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1539.94
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)NCCN)cc1.O=C(O)C(F)(F)F
InChIKey: IXLUAVGVKFAMOS-VNUFCWELSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 686.86, ALogP 1.72, HBA 6, HBD 10, PSA 228.38, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)CN)cc1.O=C(O)C(F)(F)F
InChIKey: YHRAPYPKOBSQSC-XXIQNXCHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 657.82, ALogP 1.54, HBA 6, HBD 9, PSA 216.35, QED 0.05
Compound (SMILES): CCC(=O)NCC(=O)NCCCCNC(=O)NCc1ccc(CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: JWWRHUZKTQWIEX-JSSVAETHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 713.88, ALogP 2.1, HBA 6, HBD 9, PSA 219.43, QED 0.05
Compound (SMILES): NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: RAJGAWOGZQUQNC-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 587.73, ALogP 2.46, HBA 5, HBD 7, PSA 183.96, QED 0.08
Compound (SMILES): NCCCCCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O.O=C(O)C(F)(F)F
InChIKey: FQDXWQBSEAPLCI-KZEFQRMPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1038.27
Compound (SMILES): N/C(=N/C(=O)CCCCCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: YDUORKXCUINLAJ-YWSWRHJRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1085.32
Compound (SMILES): NCCN(CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VTTARGWCWRDOCN-YZCGSYMESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1285.56
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: KTDUOPZXELVWII-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1541.91
Compound (SMILES): NCCN(CCNC(=O)CCCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: NPHSKAKDPVIVPI-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1541.91
Compound (SMILES): NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: ZCPWOSPECIMESU-UKLKETJRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1605.91
Compound (SMILES): NCCN(CCNC(=O)CCCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: DFTTXCVAQGMFHN-UDCAZBBNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1633.96
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-QHCPKHFHSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFFR1 expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.58, ALogP 2.59, HBA 4, HBD 6, PSA 140.33, QED 0.14
Compound (SMILES): NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: JXFDXGIWTUPDDW-XXIQNXCHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.78, ALogP 1.71, HBA 7, HBD 7, PSA 202.42, QED 0.06
Compound (SMILES): NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: JXFDXGIWTUPDDW-JMAPEOGHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.78, ALogP 1.71, HBA 7, HBD 7, PSA 202.42, QED 0.06
Compound (SMILES): NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: FQCLJGUYWHTKFZ-VNUFCWELSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 703.84, ALogP 1.17, HBA 7, HBD 8, PSA 237.31, QED 0.05
Compound (SMILES): NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: FQCLJGUYWHTKFZ-CZCBIWLKSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 703.84, ALogP 1.17, HBA 7, HBD 8, PSA 237.31, QED 0.05
Compound (SMILES): NCCCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: OXYALBKRGGKVQU-XXIQNXCHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 615.78, ALogP 3.24, HBA 5, HBD 7, PSA 183.96, QED 0.07
Compound (SMILES): NCCCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: JODPBNQQLHVQMY-VNUFCWELSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 671.85, ALogP 2.7, HBA 5, HBD 8, PSA 218.85, QED 0.05
Compound (SMILES): NCCCCNC(=O)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: MKLMMDXOWCKMMH-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 545.68, ALogP 3.14, HBA 5, HBD 6, PSA 145.58, QED 0.16
Compound (SMILES): N=C(N)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: LYELQEMRAKINTH-XXIQNXCHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 689.82, ALogP 1.24, HBA 7, HBD 9, PSA 238.3, QED 0.05
Compound (SMILES): CCOC(=O)CC1CCN(c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1
InChIKey: GDUUHMVSLYUTGP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 502.49, ALogP 5.18, HBA 7, HBD 1, PSA 97.56, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1
InChIKey: RAPUVIVDGFQNGP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 495.48, ALogP 3.09, HBA 7, HBD 1, PSA 108.64, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1
InChIKey: JZAFHKKJDGTXGP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 489.45, ALogP 4.29, HBA 7, HBD 1, PSA 100.8, QED 0.57
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIKey: RHMZKDMQMRKEKY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 570.96, ALogP 6.02, HBA 6, HBD 2, PSA 103.6, QED 0.3
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCC4)nc3C(F)(F)F)cn2)CC1
InChIKey: UQPVBBPTSJJLOR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 1708 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.48, ALogP 3.72, HBA 8, HBD 1, PSA 100.8, QED 0.62
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCOCC4)nc3C(F)(F)F)cn2)CC1
InChIKey: HAQCQFIEIWMIQM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 497.47, ALogP 2.96, HBA 9, HBD 1, PSA 110.03, QED 0.6
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIKey: OCADZRDJAICDDL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 495.5, ALogP 4.11, HBA 8, HBD 1, PSA 100.8, QED 0.6
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4C)nc3C(F)(F)F)cn2)CC1
InChIKey: DAHJFSROZWGPQX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 509.53, ALogP 4.5, HBA 8, HBD 1, PSA 100.8, QED 0.57
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCC(F)(F)CC4)nc3C(F)(F)F)cn2)CC1
InChIKey: HCLYDNLYAXHEEY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 4749 nM (pChEMBL 5.320000171661377)
Descriptors: MW 531.48, ALogP 4.36, HBA 8, HBD 1, PSA 100.8, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIKey: ZFBAWZGHTZFLLX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 496.49, ALogP 3.61, HBA 8, HBD 1, PSA 104.04, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4C)nc3C(F)(F)F)cn2)CC1
InChIKey: SAQQTSUJPRDCMP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 510.52, ALogP 4, HBA 8, HBD 1, PSA 104.04, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cn2)CC1
InChIKey: HUABKMWZHPKZAR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 510.52, ALogP 3.86, HBA 8, HBD 1, PSA 104.04, QED 0.65
Compound (SMILES): O=C(Nc1ccc(OCc2cccc(F)c2)cc1)C1CCN(c2ccncc2)CC1
InChIKey: LOTZYKMVNTUWFD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Fc1cccc(COc2cccc(NCC3CCN(c4ccncc4)CC3)c2)c1
InChIKey: KDYOLMYRFRLXGH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 391.49, ALogP 5.13, HBA 4, HBD 1, PSA 37.39, QED 0.61
Compound (SMILES): O=C(Nc1cccc(CCc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: MQSGAZCGEVTYKG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 403.5, ALogP 4.86, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): O=C(Nc1cccc(CCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: YIIBCJXNBCMGHA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 403.5, ALogP 4.86, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): O=C(Nc1cccc(COc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: FWDYYWAFAQMPGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc(COc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: PGVQHZUQTUVEMC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc(OCCc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: BRPVJMOWTZRDEM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 419.5, ALogP 4.7, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): O=C(Nc1cccc(OCCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: LLSMCIOXFIWMPV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 419.5, ALogP 4.7, HBA 4, HBD 1, PSA 54.46, QED 0.6