lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(OC)c1OC
InChIKey: GHQYAKZDBZTTSS-RUDMXATFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 377.23, ALogP 4.37, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2ccncc2)N=C1N
InChIKey: IMGNUVBMHZZYCN-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.3, ALogP 1.11, HBA 4, HBD 1, PSA 71.58, QED 0.88
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: JSASWRWALCMOQP-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1
InChIKey: NWDZABZKWUKYGL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): Cc1c(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)oc2nc(N)nc(N)c12
InChIKey: SCAGPVXSZNKRRF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 412.29, ALogP 4.42, HBA 6, HBD 2, PSA 90.96, QED 0.48
Compound (SMILES): COc1ccccc1Sc1oc2nc(N)nc(N)c2c1C
InChIKey: KXIZKURDZSSNBD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): COc1cccc(Sc2oc3nc(N)nc(N)c3c2C)c1
InChIKey: HFIVKEUYLXPISD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: NCEGDNXACJCNGX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 332.39, ALogP 2.86, HBA 8, HBD 2, PSA 109.42, QED 0.75
Compound (SMILES): Cc1cccc(C(C)C)c1Sc1oc2nc(N)nc(N)c2c1C
InChIKey: FRCJZUGCJHVMGL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 328.44, ALogP 4.28, HBA 6, HBD 2, PSA 90.96, QED 0.75
Compound (SMILES): COc1ccc2c(CCN3CC=C(c4c[nH]c5ccccc45)CC3)coc2c1
InChIKey: UNTABKGIJWYXRN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 372.47, ALogP 5.25, HBA 3, HBD 1, PSA 41.4, QED 0.52
Compound (SMILES): COc1ccc2c(CCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)coc2c1
InChIKey: AGCRUJCLQRUZLK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 390.46, ALogP 5.39, HBA 3, HBD 1, PSA 41.4, QED 0.5
Compound (SMILES): COc1ccc2c(CCN3CC=C(c4c[nH]c5cc(F)ccc45)CC3)coc2c1
InChIKey: CDMRZQARGYFVQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 390.46, ALogP 5.39, HBA 3, HBD 1, PSA 41.4, QED 0.5
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccccc3)c2)N=C1N
InChIKey: RDWGKVFCNRXSNW-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.4, ALogP 2.78, HBA 4, HBD 1, PSA 71.58, QED 0.8
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: AIKOTXHNUIYVMD-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 343.39, ALogP 2.17, HBA 5, HBD 1, PSA 84.47, QED 0.79
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccn1
InChIKey: DCYJRONKTIQNEU-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 357.42, ALogP 2.48, HBA 5, HBD 1, PSA 84.47, QED 0.78
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1
InChIKey: WVICKDVVFIIGRI-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.41, ALogP 1.88, HBA 6, HBD 1, PSA 97.36, QED 0.77
Compound (SMILES): CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1
InChIKey: INKNZABLNYYGBD-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 372.43, ALogP 2.13, HBA 6, HBD 1, PSA 97.36, QED 0.76
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: CZZKJPXKIQSYIG-CIVDVNSDSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.45, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCC2(CCc3ccccc32)CC1
InChIKey: LQODPNODUZWIMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.53, ALogP 4.5, HBA 1, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C(O)C1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2ccccc21
InChIKey: OWHGPTIAUNTCGK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 408.54, ALogP 4.13, HBA 2, HBD 2, PSA 69.64, QED 0.77
Compound (SMILES): COc1ccc2c(CCN3CC=C(c4c[nH]c5ccc(C#N)cc45)CC3)coc2c1
InChIKey: CWWTZVVVIFSITH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 397.48, ALogP 5.13, HBA 4, HBD 1, PSA 65.19, QED 0.51
Compound (SMILES): COc1cccc2c(CCN3CC=C(c4c[nH]c5ccccc45)CC3)coc12
InChIKey: XQCLCGLKJFCJMT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 372.47, ALogP 5.25, HBA 3, HBD 1, PSA 41.4, QED 0.52
Compound (SMILES): COc1cccc2c(CCN3CC=C(c4c[nH]c5cc(F)ccc45)CC3)coc12
InChIKey: YKEUMMOUEMGTBG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 390.46, ALogP 5.39, HBA 3, HBD 1, PSA 41.4, QED 0.5
Compound (SMILES): COc1cccc2c(CCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)coc12
InChIKey: QLIQKWIFPSHMDO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 390.46, ALogP 5.39, HBA 3, HBD 1, PSA 41.4, QED 0.5
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1
InChIKey: ZOPDDGXLIPKBAL-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 4.15, HBA 6, HBD 1, PSA 74.25, QED 0.43
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: WEEIYDPFNLRICS-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.59, ALogP 3.54, HBA 7, HBD 1, PSA 87.14, QED 0.43
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIKey: PSJQHHQUIVUEHD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.59, ALogP 5.03, HBA 5, HBD 1, PSA 61.36, QED 0.38
Compound (SMILES): CC(C)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1
InChIKey: WEPVSZQVQNITEF-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 386.46, ALogP 2.69, HBA 6, HBD 1, PSA 97.36, QED 0.74
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C)n1
InChIKey: AZEJJBDMXZISKY-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.43, ALogP 2.19, HBA 6, HBD 1, PSA 97.36, QED 0.76
Compound (SMILES): CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIKey: QQPRKWVAAAEILV-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 400.49, ALogP 2.69, HBA 6, HBD 1, PSA 97.36, QED 0.71
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)C[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: LOANEPWHIYMEFP-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 502.5, ALogP 7.13, HBA 3, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](CC2CCC2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: DNUYGMNQOVIGHS-VELQMZPHSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 514.51, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: LDZWKENMJPAGNP-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.53, ALogP 7.67, HBA 3, HBD 1, PSA 53.43, QED 0.27
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNC3CCC3)cc2)C1
InChIKey: SNTYDMTYFDXPJP-HXUWFJFHSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 370.92, ALogP 4.31, HBA 3, HBD 2, PSA 35.5, QED 0.84
Compound (SMILES): CC(=O)N(Cc1ccc([C@H]2CN(C)CCc3cc(Cl)c(O)cc32)cc1)C1CCC1
InChIKey: DUJWQCUJEVGZHQ-JOCHJYFZSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.96, ALogP 4.57, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2ccccc21
InChIKey: GMKSWUJYABRINI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.57, ALogP 4.52, HBA 2, HBD 2, PSA 69.64, QED 0.75
Compound (SMILES): Cc1cccc2c1C(CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: RQGFSTVIFKBKGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 436.6, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): COc1cccc2c(CCN3CC=C(c4c[nH]c5ccc(C#N)cc45)CC3)coc12
InChIKey: UZPXXNUTRBREPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 397.48, ALogP 5.13, HBA 4, HBD 1, PSA 65.19, QED 0.51
Compound (SMILES): COc1cccc2c(C(C)CN3CC=C(c4c[nH]c5ccccc45)CC3)coc12
InChIKey: AJOMKROPHNVIEM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.5, ALogP 5.82, HBA 3, HBD 1, PSA 41.4, QED 0.47
Compound (SMILES): CCCc1cc(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccc(F)cc2)c1
InChIKey: MFFYBKRVTCDKFD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 4.18, HBA 5, HBD 1, PSA 61.36, QED 0.55
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1
InChIKey: OETMGSJJLMYDNZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.4, ALogP 3.99, HBA 5, HBD 1, PSA 61.36, QED 0.56
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cccc(-c2ccc(F)cc2)c1
InChIKey: WPNFFQAYFPWCSA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 3.22, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ncccn2)CC1
InChIKey: IZKXPLXSSGNVGJ-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 3.16, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): CCc1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIKey: FWLPFLWMHMGKPS-DEOSSOPVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 417.49, ALogP 3.44, HBA 5, HBD 1, PSA 84.47, QED 0.64
Compound (SMILES): Cc1[nH]cnc1[C@@H]1C[C@H]1CCNCc1ccc(Cl)cc1
InChIKey: NOSCCMUAADBXHH-UKRRQHHQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylahistamine from human histamine H3 receptor
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 289.81, ALogP 3.65, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): COCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: DLGURUWOJXBSBL-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 518.5, ALogP 6.51, HBA 4, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: ZTKOUSVWVUFWQC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 by FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.49, ALogP 4.56, HBA 4, HBD 3, PSA 88.73, QED 0.4
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C3CCC3)S(C)(=O)=O)cc2)C1
InChIKey: HEHKUMIGMLBRDW-OAQYLSRUSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 449.02, ALogP 3.98, HBA 4, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C)S(C)(=O)=O)cc2)C1
InChIKey: VVPYOHCUMZPDTM-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 408.95, ALogP 3.06, HBA 4, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)C1
InChIKey: FDYARYSVVYXICE-HSZRJFAPSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 471.02, ALogP 4.49, HBA 4, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNc3ccccc3)cc2)C1
InChIKey: BHXRASLIUBTTGT-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.93, ALogP 5.28, HBA 3, HBD 2, PSA 35.5, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)C(CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: NNJVHRDAROUEEZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 436.6, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC1)CC2CC(=O)O
InChIKey: QXZBMZCHBSRYEQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 436.6, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): Cc1cccc2c1C1(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC1)CC2CC(=O)O
InChIKey: LYHDMCHAMJFTNL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 436.6, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2ccc(Cl)cc21
InChIKey: CIBXWQVHSMWQOJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 457.01, ALogP 5.17, HBA 2, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)CN1CCN(c2ncccn2)CC1
InChIKey: IZKXPLXSSGNVGJ-KRWDZBQOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 3.16, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ccccn2)CC1
InChIKey: OULLPXCGBDZCBG-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.77, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2cnccn2)CC1
InChIKey: WRDRWMJIOKNVGV-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 3.16, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ccncn2)CC1
InChIKey: YXKFRKLLGYRRFV-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 3.16, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): Cc1[nH]cnc1[C@@H]1C[C@H]1CNCc1ccc(Cl)cc1
InChIKey: HEAXBETWXPYFMF-GXTWGEPZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.78, ALogP 3.26, HBA 2, HBD 2, PSA 40.71, QED 0.88
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: QSUIAADRHPEWFX-AXOPSHPNSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.54, ALogP 7.67, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: CEOXGNJMXZWJQN-LKAYZFAWSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 >= 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 590.49, ALogP 8.16, HBA 3, HBD 1, PSA 53.43, QED 0.29
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](Cc2ccccc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: VSAPHWRQSOISAC-DRBUINHISA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.52, ALogP 7.33, HBA 3, HBD 1, PSA 53.43, QED 0.32
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](CCc2ccccc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: ZBVKZZGLXYEMHP-JLEGFLNUSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.54, ALogP 7.72, HBA 3, HBD 1, PSA 53.43, QED 0.29
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(Cc3ccccc3)c3ccc(F)cc3F)cc2)C1
InChIKey: AWUWWSPJQVWBIM-HHHXNRCGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 519.04, ALogP 7.15, HBA 3, HBD 1, PSA 26.71, QED 0.29
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(N)cc3CC[C@@H]21
InChIKey: WUHZOOKLPVGRAI-PKOBYXMFSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 328.84, ALogP 3.56, HBA 3, HBD 2, PSA 49.49, QED 0.73
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(NC(=O)C4CC4)cc3CC[C@@H]21
InChIKey: AIYWSFMMSLVJNW-RBBKRZOGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.92, ALogP 4.33, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(NS(C)(=O)=O)cc3CC[C@@H]21
InChIKey: NUYPKYQEAJIFFC-AZUAARDMSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 406.94, ALogP 3.35, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2cc(Cl)ccc21
InChIKey: IQFLDKBWKHEUQY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.01, ALogP 5.17, HBA 2, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Cl)cccc21
InChIKey: GTRLLSQFXNMEFO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 457.01, ALogP 5.17, HBA 2, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: GWEYXGKHUJIVFK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 501.47, ALogP 5.28, HBA 2, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): O=C(O)C[C@@H]1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: GWEYXGKHUJIVFK-CYYXOFGOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 501.47, ALogP 5.28, HBA 2, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)CN1CCN(c2nccs2)CC1
InChIKey: KGHRCTVPNFRKBB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 3.83, HBA 7, HBD 1, PSA 74.5, QED 0.55
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)CN1CCN(c2ccccn2)CC1
InChIKey: OULLPXCGBDZCBG-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.77, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ccncc2)CC1
InChIKey: QEYNQFZZJKWTMZ-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.77, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(C)=O)CC1
InChIKey: OZLDPHAUPZQUFS-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 2.72, HBA 5, HBD 1, PSA 78.68, QED 0.75
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: ZNWVCAKJZMUPOM-UQOOMEHCSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: RRGXKAKXTNYPGL-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1cnc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: UPUWYXFFSXXSRC-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ncc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OOPAKBURCOARMM-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: FQUQVJCZFGUICL-PZJWPPBQSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 420.96, ALogP 3.74, HBA 4, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: VOTBDUBBSJTEPA-PZJWPPBQSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.92, ALogP 4.12, HBA 3, HBD 3, PSA 64.6, QED 0.71
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(NC(=O)Nc4c(Cl)cccc4Cl)cc3CC[C@@H]21
InChIKey: DBFSWXFALPMOGP-LADGPHEKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 516.86, ALogP 6.93, HBA 3, HBD 3, PSA 64.6, QED 0.35
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: ONNVZWUGBZVDOD-PZJWPPBQSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 400.91, ALogP 4.55, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): O=C(O)C[C@H]1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: GWEYXGKHUJIVFK-DPQZDQFZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 501.47, ALogP 5.28, HBA 2, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: AJHBTWPEUQMWQP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 578.57, ALogP 4.27, HBA 4, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): NC(=O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: NWVIPOWJPNCACJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 500.48, ALogP 4.68, HBA 2, HBD 2, PSA 75.43, QED 0.63
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCC2(CC1)CC(CCO)c1cccc(Br)c12
InChIKey: FIAGRZHTDXBMMS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.48, ALogP 5.19, HBA 2, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: PAVFNCDIFICMLQ-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.53, ALogP 3.6, HBA 6, HBD 1, PSA 91.82, QED 0.54
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)CN1CCN(C(C)=S)CC1
InChIKey: CBJSSVLICOSWBK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 3.52, HBA 5, HBD 1, PSA 61.61, QED 0.68
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(N)=O)CC1
InChIKey: FQFYLBXBUZWWLN-CQSZACIVSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 2.25, HBA 5, HBD 2, PSA 104.7, QED 0.72
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)NC)CC1
InChIKey: CWPCNIVHZRCJAE-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.51, ALogP 2.51, HBA 5, HBD 2, PSA 90.71, QED 0.7
Compound (SMILES): CC(C)CC[C@H](c1cnc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: RKWFIBKKEUJEDN-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ncc(C(C)C)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: IPUJNLYOMUMYHW-QMOHAWMYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.6, ALogP 7.02, HBA 4, HBD 1, PSA 66.32, QED 0.41
Compound (SMILES): Cc1cccc([C@@H](CCC(C)C)N2CC[C@@H](CC(=O)[O-])C[C@H]2c2ccc(C(F)(F)F)cc2)n1.[Na+]
InChIKey: JSXMMGJHQTZCJH-QMOHAWMYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.56, ALogP 6.81, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CC(C)CC[C@H](c1ccc(C2CC2)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: KMQBGFAMYGOHQP-UEOYQPODSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.59, ALogP 7.38, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N)c3CC[C@@H]21
InChIKey: VLPGZLXTGTZSSM-PKOBYXMFSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.84, ALogP 3.56, HBA 3, HBD 2, PSA 49.49, QED 0.73
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NC(=O)C4CC4)c3CC[C@@H]21
InChIKey: VQPCZLCMOKJHPB-RBBKRZOGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 2137 nM (pChEMBL 5.670000076293945)
Descriptors: MW 396.92, ALogP 4.33, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NS(C)(=O)=O)c3CC[C@@H]21
InChIKey: ZAGHVNSWDNQPSI-AZUAARDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 406.94, ALogP 3.35, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: XFZGKJYILSESDD-PZJWPPBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.96, ALogP 3.74, HBA 4, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CCNC(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: QGYISVLNCIERMJ-PZJWPPBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.92, ALogP 4.12, HBA 3, HBD 3, PSA 64.6, QED 0.71
Compound (SMILES): Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIKey: ZAMASFSDWVSMSY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 416.81, ALogP 4.75, HBA 5, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C#N)c3CC[C@@H]21
InChIKey: CXUYOOFBSRHYSG-AZUAARDMSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.84, ALogP 3.85, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): COC(=O)c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: TZMNVWQJGVVEND-AZUAARDMSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 371.86, ALogP 3.77, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C(=O)O)c3CC[C@@H]21
InChIKey: FYNBSODPHHUGIL-PKOBYXMFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 357.84, ALogP 3.68, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: RANYBZPZDFYJIV-QFBILLFUSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 329.83, ALogP 3.69, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)C2CC2)CC1
InChIKey: CIMPXJQCDKNSDO-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.54, ALogP 3.11, HBA 5, HBD 1, PSA 78.68, QED 0.68
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(S(C)(=O)=O)CC1
InChIKey: CGVOTXJTJPDUMN-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.55, ALogP 2.13, HBA 6, HBD 1, PSA 95.75, QED 0.66
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)OCC)CC1
InChIKey: SAIFICJIWMDAQI-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.52, ALogP 3.33, HBA 6, HBD 1, PSA 87.91, QED 0.67
Compound (SMILES): CC(C)CC[C@H](c1ccnc(C(F)(F)F)n1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: CDMCOLKKMXAWKC-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39