lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: NFIGPODJIQQYKF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 561.91, ALogP 7, HBA 4, HBD 2, PSA 70, QED 0.28
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N[C@@H](C)C(C)C)C4)C3)cc2)cc1
InChIKey: XULKUYYYEVFEGD-ZGOJTZKKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 490.69, ALogP 4.89, HBA 3, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: KRPHKEJLLOAKFV-UWJYYQICSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.55, ALogP 4.31, HBA 6, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): CC1(C)CN(C[C@@H](NC(=O)O[C@@H](CC2CCCCC2)C(=O)N2CCOCC2)C2CC2)c2ccc(F)cc21
InChIKey: XAXXJCXWAJJGKZ-RSXGOPAZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.67, ALogP 4.63, HBA 5, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): C[C@@H](CN1CC2(CC2)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: STUFXVTWLOTSDC-CYFREDJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.62, ALogP 3.99, HBA 5, HBD 1, PSA 71.11, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(C=O)cc1
InChIKey: LGHPIZFMMFDSPY-ZIAGYGMSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cerebral cortex
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.32, ALogP 1.71, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(/C=C\I)cc1
InChIKey: KQVBEYNRGLHRTA-UEDYQVLESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cerebral cortex
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.25, ALogP 3.3, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2nccs2)cc1
InChIKey: GPTAGXQUMBWLOQ-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]beta-CIT from DAT in rat caudate homogenate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 3.02, HBA 5, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CN4)cc12
InChIKey: KWXHTGARBNTADQ-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 589.58, ALogP 4.88, HBA 9, HBD 3, PSA 125.68, QED 0.27
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: NOCUEAHMDXYTOU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 330.39, ALogP 4.49, HBA 3, HBD 1, PSA 66.02, QED 0.77
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(C)cc3)cc2)c(C(=O)O)n1C
InChIKey: MOYFDFLARKLAIW-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QOUARJFUWURIGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 580.37, ALogP 7.55, HBA 4, HBD 1, PSA 49.5, QED 0.31
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N)C4)C3)cc2)cc1
InChIKey: YOEXOUOHFZDLLB-PKTZIBPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.56, ALogP 3.22, HBA 3, HBD 1, PSA 69.88, QED 0.83
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N[C@@H](C)COC)C4)C3)cc2)cc1
InChIKey: AXCSPVHNCJTTKX-KWTBFXGESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 492.66, ALogP 3.88, HBA 4, HBD 1, PSA 65.12, QED 0.61
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](CC2CCCCC2)OC(=O)N[C@@H](C)CN2CC(C)(C)c3cc(F)ccc32)C[C@H](C)O1
InChIKey: IQJCKLGVPNRCKK-JJEXOMBSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 517.69, ALogP 5.01, HBA 5, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COCCN(C)C(=O)[C@H](CC1CCCCC1)OC(=O)N[C@@H](C)CN1CC(C)(C)c2cc(F)ccc21
InChIKey: BVUVFXYKXLUFDM-CYFREDJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 491.65, ALogP 4.48, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1C
InChIKey: NOHYKQAGOKRKCR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 548.69, ALogP 7.23, HBA 4, HBD 3, PSA 82.7, QED 0.21
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C
InChIKey: CDLVRUWCUTVUDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 564.69, ALogP 7.36, HBA 5, HBD 3, PSA 91.93, QED 0.19
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(C)c3)cc2)c(C(=O)O)n1C
InChIKey: ZYJSCAFPOOVDKY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3C)cc2)c(C(=O)O)n1C
InChIKey: VRDVBFUJAXEECX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)OC)c1ccccc1
InChIKey: KNYJKOYEMDLHCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.36, ALogP 4.74, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: VCUKKMIXURRDKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCCC5)C4)C3)s2)cc1
InChIKey: LOQGQTGDHJNCMM-RPWUZVMVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 494.71, ALogP 4.85, HBA 4, HBD 1, PSA 55.89, QED 0.62
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCOCC5)C4)C3)cc2)cc1
InChIKey: LLYYRLDEEFEIGE-IZLXSDGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.68, ALogP 4.03, HBA 4, HBD 1, PSA 65.12, QED 0.65
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](CO)c1ccccc1
InChIKey: QSPAMLVMIBGBJK-INIZCTEOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](CO)c1ccccc1
InChIKey: QSPAMLVMIBGBJK-MRXNPFEDSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N(C)C
InChIKey: TVEYMJJVQHTJRY-JTSKRJEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 447.6, ALogP 4.47, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(OC)cc3)cc2)c(C(=O)O)n1C
InChIKey: LCLAOPHWWQRJEX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(OC)c3)cc2)c(C(=O)O)n1C
InChIKey: RTLYHQVKSKQSSZ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)O)c1ccccc1
InChIKey: XBMKRWIORLIFDX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 421.34, ALogP 4.65, HBA 3, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)NC)c1ccccc1
InChIKey: HYMGUTROAWALBA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.38, ALogP 4.31, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COC)c1ccccc1
InChIKey: RTQPHBRRDAKJST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.38, ALogP 5.21, HBA 3, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCc1ccccc1)c1ccccc1
InChIKey: DHVMIPXODCJNOG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 497.48, ALogP 6.78, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: QNYDUYVPWWZGBS-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 611.58, ALogP 7.16, HBA 5, HBD 3, PSA 92.6, QED 0.16
Compound (SMILES): O=C1CN(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)C(=O)N1
InChIKey: YDZHWPQHXAXFIG-QFIPXVFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 542.52, ALogP 2.48, HBA 5, HBD 2, PSA 114.42, QED 0.58
Compound (SMILES): COC(=O)c1cccc(C(=O)N2CCC(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIKey: PEYCHCSGUMBBLV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 453.58, ALogP 3.59, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3OC)cc2)c(C(=O)O)n1C
InChIKey: BIFLCTAYAWDBGO-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2Cl)cc1C
InChIKey: NXLQWOFWVPUYTQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.03, ALogP 6.22, HBA 4, HBD 3, PSA 82.7, QED 0.34
Compound (SMILES): CCN(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AHHXWYOHMGBGIR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.36, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)OC)c1ccccc1
InChIKey: KPCMZDDOZHFXBR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 479.42, ALogP 4.76, HBA 5, HBD 1, PSA 59, QED 0.42
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCCO)c1ccccc1
InChIKey: JALYOEQAGVCURF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 451.41, ALogP 4.58, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
InChIKey: FJZDLOMCEPUCII-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured at 5 to 180 mins by Ellman's method
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)c(C)nc12
InChIKey: HSCKUOWMBQOWFF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 505.58, ALogP 4.64, HBA 9, HBD 1, PSA 108, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(I)cc1
InChIKey: MXCAKGCIGZRYGJ-CHWSQXEVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 359.21, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCC(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: BDNTZXKQCGZHNW-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 453.58, ALogP 3.59, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Br)cc2)cc1C
InChIKey: IEJFFMAPQSUQIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 551.49, ALogP 6.33, HBA 4, HBD 3, PSA 82.7, QED 0.31
Compound (SMILES): CCN(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: IUJVGMXTNWYJCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.8, ALogP 5.72, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BATZVQCOFGOVMF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.85, ALogP 6.64, HBA 4, HBD 1, PSA 49.5, QED 0.39
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: OWBWZSMKDNGWIL-RPWUZVMVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 566.77, ALogP 5.09, HBA 6, HBD 1, PSA 74.35, QED 0.55
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)O)c1ccccc1
InChIKey: JEJWNQZGLAXVKT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.39, ALogP 4.67, HBA 4, HBD 2, PSA 70, QED 0.53
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC)C4)C3)s2)cc1
InChIKey: SZQMWBHNRRWIFS-UXHICEINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 440.61, ALogP 3.54, HBA 4, HBD 1, PSA 55.89, QED 0.77
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HUDQLWBKJOMXSZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH by fluorescent assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 319.45, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: LFQPHKTUDTUJEA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 333.48, ALogP 2.66, HBA 2, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIKey: PHMHWEMXYJVODY-CPJSRVTESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 566.74, ALogP 3.48, HBA 6, HBD 1, PSA 99.26, QED 0.52
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: SIIICDNNMDMWCI-YJNKXOJESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccco2)cc1
InChIKey: KMGLVWFFQSAEKT-HZPDHXFCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cerebral cortex
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.37, ALogP 3.15, HBA 4, HBD 0, PSA 42.68, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2cccs2)cc1
InChIKey: OSKZXJSJFHVJJX-HZPDHXFCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cerebral cortex
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.44, ALogP 3.62, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3)c(C)nc12
InChIKey: POCPCDOLJIBGGA-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 547.62, ALogP 4.15, HBA 10, HBD 2, PSA 128.23, QED 0.33
Compound (SMILES): Cc1nc2c(C(F)(F)F)nn(-c3ccc4onc(N)c4c3)c2c(=O)n1-c1ccc(-c2ccccc2CN(C)C)cc1
InChIKey: LUFLMQPOYZXEPI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.55, ALogP 5.35, HBA 9, HBD 1, PSA 108, QED 0.3
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(C#N)cc3)cc2)c(C(=O)O)n1C
InChIKey: FMZFMQSBRHHJLL-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.4, ALogP 4.36, HBA 4, HBD 1, PSA 89.81, QED 0.75
Compound (SMILES): CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: KNISWKWBHJJIBH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 527.29, ALogP 7.3, HBA 4, HBD 1, PSA 49.5, QED 0.34
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XETFRQSXUSJFTQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 546.82, ALogP 7.18, HBA 4, HBD 1, PSA 49.5, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)c(C)c1
InChIKey: GTJMVVDMODCGIU-RPWUZVMVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 552.79, ALogP 5.63, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N(C)CC(F)(F)F)C4)C3)s2)cc1
InChIKey: VJGMURHBUDRHMU-RTWAWAEBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.64, ALogP 4.81, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCOCC5)C4)C3)s2)cc1
InChIKey: GCOHNKLHHSQKLD-RPWUZVMVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 510.7, ALogP 4.09, HBA 5, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccsc2)cc1
InChIKey: ZCVCAILQYFJDEQ-IAGOWNOFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.44, ALogP 3.62, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC(C)Sc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: IKJDCTSVMTYEMX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.48, ALogP 5.43, HBA 4, HBD 1, PSA 66.02, QED 0.6
Compound (SMILES): Cn1cc(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIKey: UYQXOWNDGIWQTI-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 302.33, ALogP 3.93, HBA 3, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(C#N)c3)cc2)c(C(=O)O)n1C
InChIKey: RXPDWHUHHQMZGM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.4, ALogP 4.36, HBA 4, HBD 1, PSA 89.81, QED 0.75
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3C#N)cc2)c(C(=O)O)n1C
InChIKey: FTBDCNMILMQXBY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 355.4, ALogP 4.36, HBA 4, HBD 1, PSA 89.81, QED 0.75
Compound (SMILES): CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DPUDSUKLVWJOHF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 526.4, ALogP 7.01, HBA 4, HBD 1, PSA 49.5, QED 0.35
Compound (SMILES): C[N+](C)([O-])c1ccnc2sc3c(=O)n(N4CCCCCC4)cnc3c12
InChIKey: AKXCOQICNDOOTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 359.46, ALogP 2.58, HBA 7, HBD 0, PSA 74.08, QED 0.52
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: PUSSNOHHCKDXMM-RPWUZVMVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 576.73, ALogP 6.33, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(CC)(C(=O)OC)c1ccccc1
InChIKey: PDENOBIOQDVWAN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.86, ALogP 5.96, HBA 4, HBD 1, PSA 49.77, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCOCC5)C4)C3)s2)cc1
InChIKey: VUEKLYJDAQIFJI-YADHBBJMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.68, ALogP 3.53, HBA 6, HBD 1, PSA 74.35, QED 0.64
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N5CCCCC5)C4)C3)cc2)cc1
InChIKey: CIPAOWLQTIPSII-WUFINQPMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 488.68, ALogP 4.74, HBA 3, HBD 0, PSA 47.1, QED 0.61
Compound (SMILES): CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: IHLPNVVXUCBVBS-GMAHTHKFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 529.6, ALogP 5.09, HBA 6, HBD 2, PSA 89.13, QED 0.42
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: PJMGUOBHINXUAY-PKTZIBPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 529.6, ALogP 4.95, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): Cn1c(Br)c(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIKey: GBUJJYBSRJRTJJ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 381.23, ALogP 4.69, HBA 3, HBD 1, PSA 66.02, QED 0.72
Compound (SMILES): CCC(=O)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(C)c(C)c1
InChIKey: GBYGZYDTFFMMED-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 4.27, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)cc1
InChIKey: IYAIXFTUGYGMST-RPBOFIJWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 522.76, ALogP 5.62, HBA 4, HBD 1, PSA 55.89, QED 0.55
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(C(=O)N(C)C)c1ccccc1
InChIKey: OYDVTUOOJHLOCO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.43, ALogP 4.83, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): COC(=O)C1(c2ccccc2)CCCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AVLKVXRYNFBRCI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.38, ALogP 4.67, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N5CCOCC5)C4)C3)cc2)cc1
InChIKey: JWONWPTUHWWFID-RRPNLBNLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.65, ALogP 3.59, HBA 4, HBD 0, PSA 56.33, QED 0.64
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: SOIPFVFRBJCCLH-UWJYYQICSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 495.5, ALogP 3.58, HBA 6, HBD 2, PSA 89.13, QED 0.55
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC(C)(C)C)C(=O)N1CCOCC1
InChIKey: VVPSHHIMDSUHCQ-YJBOKZPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 475.51, ALogP 3.78, HBA 6, HBD 2, PSA 89.13, QED 0.6
Compound (SMILES): CC(=O)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(C)c(C)c1
InChIKey: GGQLFJONUYDABC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.5, ALogP 3.88, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Oc2ccccc2)cc1C
InChIKey: QAGQATKSRHKVBL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.57, ALogP 5.53, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): COC(=O)C1(c2ccccc2)CCCCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HFFCHXHRFPTTEV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.4, ALogP 5.06, HBA 4, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): CCN(CC(O)c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AQQQQVJBCMSSHB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: GMITXZKKLJUEMR-CYFREDJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 489.63, ALogP 4.28, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): Cc1ccc(Sc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: ZJUCJJGRDRDRFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.7, ALogP 5.85, HBA 4, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: OATVXMWRDWUMLV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.64, ALogP 5.44, HBA 4, HBD 3, PSA 73.47, QED 0.36
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2)cc1C
InChIKey: AENNLOUNPCFAFV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.59, ALogP 5.57, HBA 4, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)N(C)c2ccccc2)cc1C
InChIKey: LDTSYWQDZCFPED-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.62, ALogP 5.59, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(CO)c1ccccc1
InChIKey: QSPAMLVMIBGBJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(CO)c1ccccc1
InChIKey: QTIICHXFYACDHK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.8, ALogP 5.21, HBA 3, HBD 2, PSA 43.7, QED 0.6
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: WHBDOPKKFKNZRI-XCZPVHLTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 591.67, ALogP 5.92, HBA 6, HBD 2, PSA 89.13, QED 0.32
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCC1
InChIKey: APMDVWNRFWPHLV-MBSDFSHPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 459.61, ALogP 4.61, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc2ccccc2c1
InChIKey: JLXHGFWAMLYKBM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 507.63, ALogP 6.03, HBA 4, HBD 2, PSA 70.67, QED 0.28
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccn2)cc1C
InChIKey: XPNIAZZIDVYNBI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.58, ALogP 4.96, HBA 5, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: SCZVLDHREVKTSH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC(C)C)C4)C3)s2)cc1
InChIKey: VDFNZCNVABZJBB-YADHBBJMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 468.67, ALogP 4.32, HBA 4, HBD 1, PSA 55.89, QED 0.69
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC(C)C)C4)C3)cc2)cc1
InChIKey: NPGGOUFGMBNMGS-FTJBHMTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 462.64, ALogP 4.25, HBA 3, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SZCGIFNKYJVHTL-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 367.54, ALogP 3.92, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCC1
InChIKey: RICDSBLCNIHBIZ-CYFREDJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.63, ALogP 5, HBA 4, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCCC1
InChIKey: PWHMHYABVVSVNQ-CPJSRVTESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 487.66, ALogP 5.39, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)/C=C/c2ccccc2)cc1C
InChIKey: NERZZHAUEVWREN-RVDMUPIBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 483.61, ALogP 5.57, HBA 4, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2c(C#N)c(CC)n(C)c2C(=O)O)cc1
InChIKey: RRTZAZILIGMFDG-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 374.44, ALogP 4.89, HBA 4, HBD 1, PSA 75.25, QED 0.67
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)N(C)C)c1ccccc1
InChIKey: JFQRHNPSAQDYTO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 448.41, ALogP 4.65, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCC5CCOCC5)C4)C3)s2)cc1
InChIKey: CMZKDCBTHAAMJQ-RPBOFIJWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 524.73, ALogP 4.33, HBA 5, HBD 1, PSA 65.12, QED 0.59
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCO)C4)C3)cc2)cc1
InChIKey: OCHVLEMQSDNOOG-RPBOFIJWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.61, ALogP 2.84, HBA 4, HBD 2, PSA 76.12, QED 0.66
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)NC)c1ccccc1
InChIKey: VYMLRIABXQHHAB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 478.43, ALogP 4.33, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): C[n+]1ccccc1C=NO
InChIKey: JBKPUQTUERUYQE-UHFFFAOYSA-O
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 137.16, ALogP 0.32, HBA 2, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(CC(=O)O)cc1)c1ccccc1
InChIKey: NIFOQZBOAOCXKN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 575.93, ALogP 6.93, HBA 4, HBD 2, PSA 70, QED 0.26
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCSCC1
InChIKey: GTULEBHQFAVTAZ-CYFREDJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 505.7, ALogP 4.95, HBA 5, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCS(=O)(=O)CC1
InChIKey: ZRSFBDGSGFINTI-CYFREDJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 537.7, ALogP 3.63, HBA 6, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3SC)cc2)c(C(=O)O)n1C
InChIKey: BFVMMSQKTYYTMS-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.48, ALogP 5.21, HBA 4, HBD 1, PSA 66.02, QED 0.62
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(F)cc3)cc2)c(C(=O)O)n1C
InChIKey: QZYOGWGIQJFWQU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 348.38, ALogP 4.63, HBA 3, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)N1CCCCC1)c1ccccc1
InChIKey: WNWFTAJJMGMWDJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 488.47, ALogP 5.58, HBA 3, HBD 1, PSA 43.78, QED 0.54
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(N4CCCCCC4)cnc3c12
InChIKey: GYWGXEGOXODOQU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in 1321N1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 343.46, ALogP 2.58, HBA 7, HBD 0, PSA 54.26, QED 0.72
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N(C)C5CCOCC5)C4)C3)s2)cc1
InChIKey: XJRFMPNQRSQOOQ-RPBOFIJWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.73, ALogP 4.43, HBA 5, HBD 0, PSA 56.33, QED 0.56
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N(C)C)C4)C3)s2)cc1
InChIKey: RSDHWPCDLAICEZ-RTWAWAEBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.64, ALogP 3.88, HBA 4, HBD 0, PSA 47.1, QED 0.69