lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5c[nH]cn5)[C@@]4(C)CC[C@@H]32)C1
InChIKey: QZITXHJSJFHYIX-OHOJESAGSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.55, ALogP 5.39, HBA 3, HBD 1, PSA 54.98, QED 0.55
Compound (SMILES): Cc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c[nH]1
InChIKey: YYVJPYSXCHDNEY-MTMZYOSNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.54, ALogP 5.13, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4c[nH]cn4)=CC[C@@H]32)C1
InChIKey: SGPIWLFBPOGRMA-IGJOJHROSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.53, ALogP 5.3, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): COc1ccccc1N1CCC(CNC[C@H]2COc3ccccc3O2)CC1
InChIKey: XYBADQIMVGSILK-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 1, PSA 42.96, QED 0.85
Compound (SMILES): c1cnc(N2CCC(CNC[C@H]3COc4ccccc4O3)CC2)nc1
InChIKey: LMMWPOUOKPRTGA-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 340.43, ALogP 2.12, HBA 6, HBD 1, PSA 59.51, QED 0.9
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C(F)[C@H](CO)O1
InChIKey: ZRZZDWJPUBTIIV-BQBZGAKWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.22, ALogP 0.15, HBA 7, HBD 2, PSA 99.08, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2CCCN1C(=O)c2ccccc2C1=O
InChIKey: TVODIOKMRPQPDM-PLISZXCSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 558.42, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: PWRLSGHPANERCD-KJYTXNCISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 565.13, ALogP 5.94, HBA 4, HBD 2, PSA 72.46, QED 0.32
Compound (SMILES): CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: HDJFNWIPUIQENQ-QTKNLHBISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 589.82, ALogP 6.97, HBA 5, HBD 1, PSA 56.67, QED 0.26
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3csc(-c4ccccc4)n3)CC2)[C@@H](c2ccccc2)C1
InChIKey: HRDRRQHMSIEVHO-ILJQZKEFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 543.78, ALogP 6.74, HBA 5, HBD 1, PSA 56.67, QED 0.34
Compound (SMILES): CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: CMPOHJWPONDMJV-PTYIDMFESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.78, ALogP 6.44, HBA 5, HBD 1, PSA 56.67, QED 0.31
Compound (SMILES): CCc1nc(Cc2ccccc2)oc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: DUPJTNSPHJHTFW-QTKNLHBISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 573.75, ALogP 6.51, HBA 5, HBD 1, PSA 69.81, QED 0.28
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: LAMVCVCMNGYVFR-WIIGKZCBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 579.16, ALogP 6.33, HBA 4, HBD 2, PSA 72.46, QED 0.29
Compound (SMILES): CCc1[nH]c(Cc2ccccc2)nc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: DMVQIIYWBFYARK-QTKNLHBISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 572.77, ALogP 6.24, HBA 4, HBD 2, PSA 72.46, QED 0.28
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3c[nH]c(Cc4ccccc4)n3)CC2)[C@@H](c2ccccc2)C1
InChIKey: IBDZCUWDCUNLFP-ILJQZKEFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 526.73, ALogP 5.54, HBA 4, HBD 2, PSA 72.46, QED 0.36
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3c[nH]c(Cc4ccccc4)n3)CC2)[C@@H](c2ccccc2)C1
InChIKey: DUVCGNYAXUOTQC-PKZQBKLLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 512.7, ALogP 5.15, HBA 4, HBD 2, PSA 72.46, QED 0.39
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(/C=C/c4ccccc4)n(C)c3C2=N1
InChIKey: RBANSYCEZHILKL-PLSXKVAHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.41, ALogP 3, HBA 4, HBD 0, PSA 53.73, QED 0.87
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-FUFSCUOVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C(O)O1
InChIKey: NZPXPXAGXYTROM-RNAHPLFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): C[C@H](CSc1nc2ccccc2s1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VFEGXMIJIICQBD-SRNJXLPISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 509.01, ALogP 2.29, HBA 12, HBD 4, PSA 138.44, QED 0.22
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-GIGWZHCTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(/C=C2\CCOC2=O)cc2c1OCC2(C)C
InChIKey: CDUKBWNKUSEEJJ-MDWZMJQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 300.4, ALogP 3.98, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)cc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FVEWABDTCRXLJS-OGICNVKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 528.65, ALogP 5.82, HBA 5, HBD 2, PSA 65.82, QED 0.35
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIKey: BFXHWITVJAUCOT-NMLBAAHISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncnc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IYCXSNQPBFJUDA-OZBXUNDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 453.54, ALogP 3.55, HBA 6, HBD 2, PSA 78.71, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ncc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GPGRMDVWLCPNDV-NZHOUOPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.54, ALogP 3.55, HBA 6, HBD 2, PSA 78.71, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncncc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XAVIRADGRBNXAW-YPVJZLTNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 377.44, ALogP 1.88, HBA 6, HBD 2, PSA 78.71, QED 0.83
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc5ccccc5c(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: RGTDBBNDZCCUAV-RVLOQZQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 502.61, ALogP 5.31, HBA 5, HBD 2, PSA 65.82, QED 0.4
Compound (SMILES): NC(CC1CCCCC1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: QGDIHSFHHMDSOJ-UCBNGSGESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 255.31, ALogP 1.46, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): Cc1ncc2c(n1)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: TXYHVHRAQHKCHR-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.47, ALogP 2.19, HBA 6, HBD 2, PSA 78.71, QED 0.82
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ccc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PISLVZAGNHHXMO-FQYQUSJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)nc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SRMUVNYIIOIOPC-URFQBADOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 529.64, ALogP 5.22, HBA 6, HBD 2, PSA 78.71, QED 0.38
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(Cc5ccccc5)nc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GEDJITQRLAQHEL-QFBSZDFWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 543.67, ALogP 5.14, HBA 6, HBD 2, PSA 78.71, QED 0.36
Compound (SMILES): CCC(N)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: BMDCRECBWCYQSU-NRAWUNKKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Cn1cc(CCC(N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)c2ccccc21
InChIKey: HTCOBNYITGJGFH-RNWUTADCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.36, ALogP 1.61, HBA 4, HBD 3, PSA 105.55, QED 0.75
Compound (SMILES): NC(CCc1ccsc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: ZLLVGXOCXYGTFK-VTGJNACWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.32, ALogP 1.18, HBA 4, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): NC(CCc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: RKBRDSPEJMNTGE-RFMBEDMFSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 263.29, ALogP 1.12, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): NC(CCc1cccc2ccccc12)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: LTNANPWTFHLSJB-INHRHCAVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.35, ALogP 2.28, HBA 3, HBD 3, PSA 100.62, QED 0.76
Compound (SMILES): NC(CCCc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: XAWBHQAHNLHFPV-GYZKLXCISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.32, ALogP 1.51, HBA 3, HBD 3, PSA 100.62, QED 0.7
Compound (SMILES): NC(CCCCc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: POBONMIEGRSFCY-VORVDWIASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 291.35, ALogP 1.9, HBA 3, HBD 3, PSA 100.62, QED 0.64
Compound (SMILES): NC(CCC12CC3CC(CC(C3)C1)C2)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: MPKHVTSOJQASTK-SWBCKKISSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.42, ALogP 2.49, HBA 3, HBD 3, PSA 100.62, QED 0.7
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OZCCPRJEWJXRBF-JUDYQFGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 337.46, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)CNC1=O
InChIKey: GEUTULBNCCZHKU-OLBUMSFYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 772.9, ALogP 0.59, HBA 8, HBD 7, PSA 219.93, QED 0.19
Compound (SMILES): O=C(CCc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: LZTYLQCFLVOYDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.52, ALogP 4.41, HBA 3, HBD 2, PSA 50.36, QED 0.41
Compound (SMILES): O=C(CCc1ccc(Br)cc1)N/C=C/NCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CEQQBJFDYJRGJS-FOCLMDBBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding at Dopamine transporter (DAT) expressed in HEK cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 515.4, ALogP 5.64, HBA 3, HBD 2, PSA 50.36, QED 0.33
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3CCC[C@H]3O)c2n1
InChIKey: BCHSDZWYFZFOEU-PHDIDXHHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 234.26, ALogP 0.08, HBA 7, HBD 3, PSA 115.87, QED 0.64
Compound (SMILES): CCN(C(=O)CN)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: XWLQZIOLUPQASH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 381.5, ALogP -0.19, HBA 7, HBD 2, PSA 140.63, QED 0.74
Compound (SMILES): CCN(C(=O)CN(C)C(=N)N)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: KTHGADKYCKJNDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.57, ALogP -0.32, HBA 7, HBD 3, PSA 167.72, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(=O)Oc2ccccc2)CCN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: HMACMNCGIOXMMG-UXKRMTPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 802.01, ALogP 2.42, HBA 10, HBD 6, PSA 181.44, QED 0.14
Compound (SMILES): CCN(C(=O)CNC(=O)CN)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: FIILXIFYOLLKPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.55, ALogP -1.07, HBA 8, HBD 3, PSA 169.73, QED 0.51
Compound (SMILES): CC(=O)[C@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: TUEXZDIGHDGDGO-BXPNTNNBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin 3 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1533.8
Compound (SMILES): CC(=O)[C@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: MWAZOIYNZZSBNG-CNHKDGHKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin 3 receptor
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1483.74
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)c1OC
InChIKey: ZEPBXECUPSIRLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 394.52, ALogP 4.02, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(F)cc2)c1OC
InChIKey: VGOAURMKLDUSEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 412.51, ALogP 4.16, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): COc1cc(Br)cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(F)cc2)c1OC
InChIKey: LPJUXGCWOZCVCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 491.4, ALogP 4.92, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: KMIWCPRVDHQNGQ-ZRWAQKTFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.86, ALogP 5.04, HBA 6, HBD 5, PSA 136.99, QED 0.17
Compound (SMILES): C=CCCC[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=C)C(=O)NCC(C)C
InChIKey: GNTAPYLRFCZUSK-CZBYKCICSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 669.95, ALogP 6.38, HBA 6, HBD 5, PSA 136.99, QED 0.06
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cn1ccnn1)C(=O)NCC(C)C
InChIKey: WLLJVCVJFOWQFW-ZTTXAYQISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 682.91, ALogP 4.32, HBA 9, HBD 5, PSA 167.7, QED 0.15
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)c2ccccc2)[C@H]1O
InChIKey: ONULWZBXVFUGAX-WYFUGZQLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.37, ALogP -0.54, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1
InChIKey: ZUMCXPZUDNKPKF-FIXISWKDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccccc1
InChIKey: GFUGOCNWMWOVEB-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.49, ALogP 1.23, HBA 9, HBD 4, PSA 134.42, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCCN1CCN(c2ccccc2)CC1
InChIKey: UVJONCARFJZSSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 403.91, ALogP 3.3, HBA 6, HBD 1, PSA 68.03, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCCC2CCCCC2)[C@H]1O
InChIKey: URKWAYNTTAZUBI-YBLQJDFOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.5, ALogP 0.89, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCOc2ccccc2)[C@H]1O
InChIKey: QXPOGTMWDQVRLZ-MGPHVCOZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 414.42, ALogP -0.39, HBA 10, HBD 4, PSA 157.64, QED 0.4
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: WUODBMWPMIQYNX-RMIRKMSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 466.54, ALogP 1.55, HBA 9, HBD 4, PSA 134.42, QED 0.39
Compound (SMILES): O=C(CCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: KTTWXTFKDYPIGY-DPQLKAKJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 480.57, ALogP 1.94, HBA 9, HBD 4, PSA 134.42, QED 0.37
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc(Cl)cc1
InChIKey: GKJYURKCQMTNAY-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.93, ALogP 1.88, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc(Cl)c(Cl)c1
InChIKey: QTHDSVPPKWKZNF-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 507.38, ALogP 2.54, HBA 9, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc([N+](=O)[O-])cc1
InChIKey: HVDPKVMGEBDGBC-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 483.49, ALogP 1.14, HBA 11, HBD 4, PSA 177.56, QED 0.28
Compound (SMILES): O=C(CCCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: PNANCYPCMNMOAG-YDOBTQPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 494.6, ALogP 2.33, HBA 9, HBD 4, PSA 134.42, QED 0.32
Compound (SMILES): [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: NIBISTMBSRBOAU-KVQFHVITSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 360.38, ALogP 1.11, HBA 9, HBD 3, PSA 154.08, QED 0.41
Compound (SMILES): NC(CCc1cccc(C(=O)O)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: BXXBSWCSRUMEJU-AKABHXMESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 307.3, ALogP 0.82, HBA 4, HBD 4, PSA 137.92, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JUBPZDPAPFCWGE-LTDQXZOTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested in vitro for inhibition of specific [3H]propionyl-CCK-8 binding to Cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1007.16
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1
InChIKey: OLJMSXRNFOUYJF-OSPHWJPCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain in competitive fluorescence polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 561.57, ALogP 3.14, HBA 6, HBD 5, PSA 177.28, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21
InChIKey: PDEMYBVNPCHJGZ-SXOMAYOGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain in competitive fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 601.64, ALogP 3.85, HBA 6, HBD 5, PSA 177.28, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H]1CCCOc2cc(OCC3CCCCC3)c(C(N)=O)cc21
InChIKey: ZDJWKTTYZGYBCB-RPBOFIJWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain in competitive fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 603.61, ALogP 3.29, HBA 7, HBD 5, PSA 186.51, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CC2CCN(C(=O)c3cc4ccccc4o3)CC2)CC1
InChIKey: UMKCXGQMUKPTQB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki = 2676 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.55, ALogP 4.12, HBA 5, HBD 0, PSA 49.16, QED 0.61
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3ccccc3)c2c1
InChIKey: SBFWLGINQFNKPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 312.39, ALogP 3.91, HBA 2, HBD 2, PSA 37.05, QED 0.62
Compound (SMILES): COc1ccccc1OCCNCCCc1c[nH]c2ccccc12
InChIKey: STPTYZMDTOSUMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 324.42, ALogP 3.78, HBA 3, HBD 2, PSA 46.28, QED 0.59
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1ccc(CCCCCC(C)(C)C)cc1OC2(C)C
InChIKey: BEBBFNSWULOPQQ-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Ability to bind with Cannabinoid receptor 1 using [H]CP-55940 as radioligand in rat brain membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.58, ALogP 7.45, HBA 1, HBD 0, PSA 9.23, QED 0.39
Compound (SMILES): CC(C)(C)CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: MEPZCBIZPNCRSQ-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Ability to bind with Cannabinoid receptor 1 using [H]CP-55940 as radioligand in rat brain membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 370.58, ALogP 6.42, HBA 2, HBD 1, PSA 29.46, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3cc[nH]c3c2)N2CCNCC2)cc1
InChIKey: IPRWUESTDNBXFH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 390.53, ALogP 3.64, HBA 3, HBD 2, PSA 51.37, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: MPUGMRKHMBWWSJ-JYQBIQBTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 728.94, ALogP 2.94, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: ZJZVPGODNLHLEQ-HCPMNOJRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 779.98, ALogP 3.56, HBA 6, HBD 3, PSA 155.23, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: AVKXYIHXPWNSOJ-PHACCDQDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1352.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: UDNIQKUXSMSUBQ-PIVQSOLLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 716.88, ALogP 1.46, HBA 7, HBD 4, PSA 176.91, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: PKEOLSOHADTJNC-IRULUFEFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 707.92, ALogP 1.63, HBA 7, HBD 4, PSA 174.25, QED 0.3
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: JERDGULXMFCRDK-GLJCIFSQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 698.87, ALogP 2.06, HBA 6, HBD 2, PSA 139.44, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C=S)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIKey: NVLNSROOAIJTHH-QXUSSCGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO cells using [3H]- DPDPE as radioligand.
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 792.96, ALogP 4.32, HBA 9, HBD 6, PSA 189.53, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIKey: VZTLKMCPMIEHCZ-FSEITFBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO cells using [3H]- DPDPE as radioligand.
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 750.9, ALogP 3.16, HBA 8, HBD 7, PSA 203.19, QED 0.07
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)NC(C)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WKZWICLQCCFMIA-ZTPVPOQDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO cells using [3H]- DPDPE as radioligand.
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 692.86, ALogP 2.3, HBA 8, HBD 7, PSA 203.19, QED 0.08
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5ccccc5C#N)CC4)cc23)CC1
InChIKey: NBZSOFCUUKJUJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1A receptor in HeLa cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 469.59, ALogP 3.19, HBA 6, HBD 0, PSA 63.05, QED 0.57
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5cccc6ccccc56)CC4)cc23)CC1
InChIKey: YQYCCALLKWCCSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1A receptor in HeLa cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 494.64, ALogP 4.47, HBA 5, HBD 0, PSA 39.26, QED 0.41
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)COc2ccc3cccc(N4CCN(C)CC4)c3c2)CC1
InChIKey: LBZCSAKYODBTBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1A receptor in HeLa cells
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.63, ALogP 3.62, HBA 5, HBD 0, PSA 39.26, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@](O)(CNC(=O)C(N)CS(C)(=O)=O)C2
InChIKey: FEVGJJNJVGFMJE-QBVGELNHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 581.8, ALogP 1.34, HBA 7, HBD 3, PSA 146.87, QED 0.42
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIKey: BFXHWITVJAUCOT-JLMZAJLHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand
Measurement: Ki = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCCC4)ncnc32)O1
InChIKey: XVBOQLHAWOTAKR-HWWQOWPSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 333.39, ALogP 1.21, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](N)CCS(C)(=O)=O)C2
InChIKey: SOXQJPCRICFUHO-QTRWAJEPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.8, ALogP 2.37, HBA 6, HBD 2, PSA 126.64, QED 0.5
Compound (SMILES): C[C@@H]1CSC(=O)[C@@H]2Cc3ccccc3N2C1=O
InChIKey: SUQODBJGRBJMNV-KCJUWKMLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 247.32, ALogP 1.85, HBA 3, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.C[C@@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C(=O)O
InChIKey: FDUNDKKQZVRPOM-OZIFAFRSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.44, ALogP 3.24, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@@H](Cc2ccccc2)N1
InChIKey: ZJIPAIGGTCLCAE-IGBKUBFESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 565.67, ALogP 2.56, HBA 4, HBD 5, PSA 132.19, QED 0.25
Compound (SMILES): CN1CCC[C@]12CCc1ccncc12
InChIKey: SMDHPOLPEFJKFZ-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 188.27, ALogP 1.95, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): c1cc2c(cn1)[C@@]1(CCCN1)CC2
InChIKey: ZUOIZGUVVOQOLH-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 174.25, ALogP 1.61, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)CC2=O
InChIKey: VWTILAZGQNBROA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 330.43, ALogP 2.48, HBA 6, HBD 0, PSA 77.51, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(SC(C)CC)c2c1CC(C)(C)CC2=O
InChIKey: AMPIBRMRXUZXOA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 340.51, ALogP 4.97, HBA 5, HBD 0, PSA 43.37, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(SCC)c2c1CC(C)(C)CC2=O
InChIKey: JDZHCMKRPNLTTD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 312.46, ALogP 4.19, HBA 5, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)CN1
InChIKey: VHSFDHVDDFKHMZ-IGBKUBFESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 633.67, ALogP 3.58, HBA 4, HBD 5, PSA 132.19, QED 0.22
Compound (SMILES): c1cc2c(cn1)[C@H]1N3CCC1(CC3)C2
InChIKey: VDPRNOVYVHJOKQ-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 186.26, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): [3H]C([3H])([3H])OCc1cccc(C#Cc2cccc(C)n2)c1
InChIKey: OCPXWGYPEFSLKQ-BHTRQJOGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro for inhibitory activity of compound against recombinant Metabotropic glutamate receptor 5 evaluated as inhibition of quisqualate-stimulated phosphoinositide (PI) hydrolysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 237.3, ALogP 2.94, HBA 2, HBD 0, PSA 22.12, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@H](C)CO)nc21
InChIKey: PEIHEIMZOKGNHC-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 340.43, ALogP 2.81, HBA 7, HBD 3, PSA 87.89, QED 0.61