lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C1(c2ccccc2)CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: ROBQAKGNZMCFDI-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 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 381.52, ALogP 3.04, HBA 2, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCC(O)(c2ccccc2)CC1
InChIKey: XUAKWCDLTAPLGQ-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 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 354.49, ALogP 3.5, HBA 2, HBD 2, PSA 52.57, QED 0.85
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 human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 8.46 nM (pChEMBL 8.069999694824219)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 390.46, ALogP 5.39, HBA 3, HBD 1, PSA 41.4, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CC(N)[C@@H](c3cc(CF)ccn3)CN1CC2
InChIKey: SSNJAKZRFZKNGS-VBIIVCKISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 371.46, ALogP 2.98, HBA 5, HBD 1, PSA 60.61, QED 0.9
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1
InChIKey: ZOPDDGXLIPKBAL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
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: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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(C)n1
InChIKey: YWXKDGOOFUZNNG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.46, ALogP 2.44, 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(C)C)n1
InChIKey: VXCKGUCJPIJYJT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 400.49, ALogP 3, HBA 6, HBD 1, PSA 97.36, QED 0.73
Compound (SMILES): CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIKey: QQPRKWVAAAEILV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.49, ALogP 2.69, HBA 6, HBD 1, PSA 97.36, QED 0.71
Compound (SMILES): N#CCCNc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: MRYNYHPFUFCGKL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.5, ALogP 5.78, HBA 7, HBD 1, PSA 84.47, QED 0.29
Compound (SMILES): NC(=O)Nc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: KGMIRTFSABJRLL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 465.46, ALogP 4.94, HBA 6, HBD 2, PSA 103.77, QED 0.38
Compound (SMILES): O=C(O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: BKLGRJJDKXPKPX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.43, ALogP 5.15, HBA 6, HBD 1, PSA 85.95, QED 0.4
Compound (SMILES): CC(C)OC(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: ZWRXKWOSZMBGDE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.51, ALogP 6.02, HBA 7, HBD 0, PSA 74.95, QED 0.27
Compound (SMILES): CCc1nccnc1C(=O)CCN(Cc1ccccc1)C(C)C
InChIKey: XYKGMURZSWHOIZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 311.43, ALogP 3.52, HBA 4, HBD 0, PSA 46.09, QED 0.7
Compound (SMILES): CN(CCO)CCC(=O)c1cnccn1
InChIKey: ZIOFKPMOUIZAMM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP -0.03, HBA 5, HBD 1, PSA 66.32, QED 0.67
Compound (SMILES): CC(C)(C)N(CCO)CCC(=O)c1cnccn1
InChIKey: JOGLYOFBXXBMEG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 251.33, ALogP 1.14, HBA 5, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): O=C(CCN(CCO)CCO)c1cnccn1
InChIKey: VUHPHFNRTJDUBD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 239.27, ALogP -0.66, HBA 6, HBD 2, PSA 86.55, QED 0.59
Compound (SMILES): CCCCN(CCO)CCC(=O)c1cnccn1
InChIKey: WQXRWWQZZFKINP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 251.33, ALogP 1.14, HBA 5, HBD 1, PSA 66.32, QED 0.67
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1cnccn1
InChIKey: LEAXPCUKAXIIET-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 237.3, ALogP 0.75, HBA 5, HBD 1, PSA 66.32, QED 0.71
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1cnccn1
InChIKey: IMSFJYXZHHIXRK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.35, ALogP 1.54, HBA 5, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccc(Cc2ccccc2)cc1)Cc1ccccc1
InChIKey: CMTHYGRLOSOIAX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 385.55, ALogP 6.15, HBA 2, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): CN(CCC(=O)c1ccc(Cc2ccccc2)cc1)Cc1ccccc1
InChIKey: RUSPFDVOGLAYQV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 343.47, ALogP 4.98, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): CC(C)N(CCC(=O)c1ccc(Oc2ccccc2)cc1)Cc1ccccc1
InChIKey: QCZRAUBLGSITLN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 373.5, ALogP 5.96, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CN(CCC(=O)c1ccc(Oc2ccccc2)cc1)Cc1ccccc1
InChIKey: MSWNGDHQYUOPQG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 345.44, ALogP 5.18, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCCCN(CCO)CCC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: DWIAVSYEPAPZPO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 341.45, ALogP 4.15, HBA 4, HBD 1, PSA 49.77, QED 0.62
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 beta40 formation by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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 beta40 formation by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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 beta40 formation by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
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 beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 516.53, ALogP 7.67, HBA 3, HBD 1, PSA 53.43, QED 0.27
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4c(c3)C(=O)NCCC4)c(N)n2)cc1
InChIKey: IJKJOSCNBDISNN-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.41, ALogP 2.81, HBA 5, HBD 2, PSA 82.17, QED 0.76
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4c(c3)C(=O)NCCO4)c(N)n2)cc1
InChIKey: VMGQJHNQXDZODH-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.38, ALogP 2.25, HBA 6, HBD 2, PSA 91.4, QED 0.76
Compound (SMILES): Nc1nn(-c2cccc(-c3cccc(O)c3)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: FRKWUYUWMYUILV-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 396.45, ALogP 3.78, HBA 5, HBD 3, PSA 93.17, QED 0.49
Compound (SMILES): COc1cccc(-c2cccc(-n3cc(-c4ccc5c(c4)CCNC5=O)c(N)n3)c2)c1
InChIKey: AEWVQURONHNXMU-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.48, ALogP 4.08, HBA 5, HBD 2, PSA 82.17, QED 0.53
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNC3CCC3)cc2)C1
InChIKey: SNTYDMTYFDXPJP-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 412.96, ALogP 4.57, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): Cc1cccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1C
InChIKey: MJGSDABPIANMFV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 327.41, ALogP 3.99, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c(C)c1
InChIKey: ZLIRARCVHMGDHN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.41, ALogP 3.99, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cc1ccc(C)c(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIKey: CICSDMCZOFKYEA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 327.41, ALogP 3.99, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1C
InChIKey: LMAGHLXSMNSOIY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 327.41, ALogP 3.99, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ccccc3Cl)cc2)S1
InChIKey: WUQGICMEGMPYFK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.8, ALogP 4.03, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3cccc(Cl)c3)cc2)S1
InChIKey: XXWPQIVZDCBDEM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 333.8, ALogP 4.03, HBA 4, HBD 1, PSA 55.4, QED 0.92
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 = 16.1 nM (pChEMBL 7.789999961853027)
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 human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.14 nM (pChEMBL 8.289999961853027)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.5, ALogP 5.82, HBA 3, HBD 1, PSA 41.4, QED 0.47
Compound (SMILES): COc1cccc2c(C(C)CN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)coc12
InChIKey: BOFGPBNQTFGHGF-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.49, ALogP 5.95, HBA 3, HBD 1, PSA 41.4, QED 0.45
Compound (SMILES): COc1cccc2c(C(C)CN3CC=C(c4c[nH]c5cc(F)ccc45)CC3)coc12
InChIKey: RJJULGLATNVXBG-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 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 404.49, ALogP 5.95, HBA 3, HBD 1, PSA 41.4, QED 0.45
Compound (SMILES): CCCc1cc(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccc(F)cc2)c1
InChIKey: MFFYBKRVTCDKFD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
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: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
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: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
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: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.53, ALogP 3.16, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIKey: QQPRKWVAAAEILV-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.49, ALogP 2.69, HBA 6, HBD 1, PSA 97.36, QED 0.71
Compound (SMILES): CCc1cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIKey: QQPRKWVAAAEILV-HSZRJFAPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.49, ALogP 2.69, HBA 6, HBD 1, PSA 97.36, QED 0.71
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.49, ALogP 3.44, HBA 5, HBD 1, PSA 84.47, QED 0.64
Compound (SMILES): CCc1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIKey: FWLPFLWMHMGKPS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 289.81, ALogP 3.65, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): COCCOC(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: GUJABCIUDUYOPO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 509.51, ALogP 5.26, HBA 8, HBD 0, PSA 84.18, QED 0.2
Compound (SMILES): CCNC(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: OASNBGXSRAIITI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 478.5, ALogP 5.2, HBA 6, HBD 1, PSA 77.75, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: COWQOFJHECALLK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 506.55, ALogP 5.98, HBA 6, HBD 1, PSA 77.75, QED 0.32
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: URIZZUCGJGNMGQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 478.5, ALogP 5.16, HBA 6, HBD 0, PSA 68.96, QED 0.35
Compound (SMILES): CN(CCC(=O)c1cnccn1)Cc1ccccc1
InChIKey: YSOUZVBGINGWBX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 255.32, ALogP 2.18, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): CCN(CCC(=O)c1cnccn1)Cc1ccccc1
InChIKey: FCFINRGEKBTZEZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 269.35, ALogP 2.57, HBA 4, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): CC(C)(C)N(CCC(=O)c1cnccn1)Cc1ccccc1
InChIKey: DIPXXYMEHGNPMG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 297.4, ALogP 3.35, HBA 4, HBD 0, PSA 46.09, QED 0.77
Compound (SMILES): CC(C)N(CCC(=O)c1cnccn1)Cc1ccccc1
InChIKey: JRBBHFPMWUHQGA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 283.38, ALogP 2.96, HBA 4, HBD 0, PSA 46.09, QED 0.73
Compound (SMILES): CN(CCO)CCC(=O)c1ccccn1
InChIKey: SZFNXZDPSHROIB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 208.26, ALogP 0.58, HBA 4, HBD 1, PSA 53.43, QED 0.69
Compound (SMILES): CC(C)(C)N(CCO)CCC(=O)c1ccccn1
InChIKey: XPQPHFBRDQEUCL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 250.34, ALogP 1.75, HBA 4, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): O=C(CCN(CCO)CCO)c1ccccn1
InChIKey: BSNSUOXXAUUEMC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 238.29, ALogP -0.06, HBA 5, HBD 2, PSA 73.66, QED 0.62
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 beta40 formation by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
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 beta40 formation by ELISA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
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 beta40 formation by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 518.5, ALogP 6.51, HBA 4, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cccc(-n3cc(-c4ccc5c(c4)CCNC5=O)c(N)n3)c2)c1
InChIKey: HZUITUDYFLHNAZ-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 473.56, ALogP 3.45, HBA 6, HBD 3, PSA 119.11, QED 0.41
Compound (SMILES): Nc1nn(-c2cccc(-c3ccc4nc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: YLTMVGRORXEDOS-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 420.48, ALogP 3.95, HBA 5, HBD 3, PSA 101.62, QED 0.41
Compound (SMILES): Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: ZTKOUSVWVUFWQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 4.56, HBA 4, HBD 3, PSA 88.73, QED 0.4
Compound (SMILES): Cn1ccc2ccc(-c3cccc(-n4cc(-c5ccc6c(c5)CCNC6=O)c(N)n4)c3)cc21
InChIKey: BMZVUCHNAOGFOV-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.52, ALogP 4.57, HBA 5, HBD 2, PSA 77.87, QED 0.44
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C3CCC3)S(C)(=O)=O)cc2)C1
InChIKey: HEHKUMIGMLBRDW-OAQYLSRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.93, ALogP 5.28, HBA 3, HBD 2, PSA 35.5, QED 0.63
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ccc(Cl)cc3)cc2)S1
InChIKey: LSKLPNJNZITQGC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.8, ALogP 4.03, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3cc(Cl)cc(Cl)c3)cc2)S1
InChIKey: FGWXKQPDHTZNHB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.24, ALogP 4.68, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)S1
InChIKey: QPLQQIMYMYLKDV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 401.79, ALogP 5.05, HBA 4, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): Cc1cc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc(C)c1C#N
InChIKey: AFNYQXYKHONVQH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.42, ALogP 3.86, HBA 5, HBD 1, PSA 79.19, QED 0.9
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3cccc4ccccc34)cc2)S1
InChIKey: SQYFAZFHLJUQJF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 349.41, ALogP 4.53, HBA 4, HBD 1, PSA 55.4, QED 0.75
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 human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
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 human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
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 human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
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 human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
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: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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 H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylahistamine from human histamine H3 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=C1CC(c2ccc(F)cc2)Oc2ccccc21
InChIKey: RFDPVHCUOLBALB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 242.25, ALogP 3.53, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1ccc(C2CC(=O)c3ccccc3O2)cc1
InChIKey: HITISLKGAFZTFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 238.29, ALogP 3.7, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C1CC(c2ccccc2)Oc2cc(F)ccc21
InChIKey: SZNYRENOXQIQMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 242.25, ALogP 3.53, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cccc(C(F)F)c4)nn23)cc1OCC1CC1
InChIKey: JZWMZQFNOXIOSN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 457.43, ALogP 6.39, HBA 5, HBD 0, PSA 48.65, QED 0.29
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cc(Cl)ccc4Cl)nn23)cc1OCC1CC1
InChIKey: DFAOHWKBCKGSRM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.31, ALogP 6.76, HBA 5, HBD 0, PSA 48.65, QED 0.3
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cc(Cl)cc(Cl)c4)nn23)cc1OCC1CC1
InChIKey: APGWCCJGWNPBOM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.31, ALogP 6.76, HBA 5, HBD 0, PSA 48.65, QED 0.3
Compound (SMILES): COc1ccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)cc1OC
InChIKey: CHWZFNWYCWARFZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.47, ALogP 5.47, HBA 7, HBD 0, PSA 67.11, QED 0.33
Compound (SMILES): CCCCN(CCO)CCC(=O)c1ccccn1
InChIKey: RPNYATFLRLNUNJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.34, ALogP 1.75, HBA 4, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1ccccn1
InChIKey: DBOOOGVUJADXCO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 236.31, ALogP 1.36, HBA 4, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1ccncn1
InChIKey: OSHHFVYIEYIFHV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 285.35, ALogP 1.54, HBA 5, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): CN(CCC(=O)c1ccccn1)Cc1ccccc1
InChIKey: HYNNTZYWKSJTNS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 254.33, ALogP 2.79, HBA 3, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): CCN(CCC(=O)c1ccccn1)Cc1ccccc1
InChIKey: QYUKAPZJBZPJNJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 268.36, ALogP 3.18, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccccn1)Cc1ccccc1
InChIKey: JBCFSSJYNCPJND-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.41, ALogP 3.96, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CC(C)N(CCC(=O)c1ccccn1)Cc1ccccc1
InChIKey: VVLDIWXSTKXGON-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.39, ALogP 3.57, HBA 3, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: ROMGDNPTGDLHKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 396.44, ALogP 4.67, HBA 6, HBD 1, PSA 85.97, QED 0.42
Compound (SMILES): CCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: BLURSICPPVURTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 410.47, ALogP 5.06, HBA 6, HBD 1, PSA 85.97, QED 0.37
Compound (SMILES): CCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: RPTVKSWFJINXJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 1, PSA 85.97, QED 0.33
Compound (SMILES): CCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: NTHHJNPNFHMTQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in Sf9 cells assessed as inhibition of receptor autophosphorylation by DELFIA time resolved fluorimetry
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.52, ALogP 5.84, HBA 6, HBD 1, PSA 85.97, QED 0.28
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 beta40 formation by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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 beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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 beta40 formation by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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 beta40 formation by ELISA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.54, ALogP 7.72, HBA 3, HBD 1, PSA 53.43, QED 0.29
Compound (SMILES): Nc1nn(-c2cccc(-c3ccc4c(c3)NC(=O)C4)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: RLDMHCIIQHSPMH-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.49, ALogP 3.57, HBA 5, HBD 3, PSA 102.04, QED 0.46
Compound (SMILES): CCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: TXFWUXRACNGVFA-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 353.21, ALogP 4.35, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: IDEGMKXLYWAJHX-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 381.26, ALogP 5.13, HBA 3, HBD 2, PSA 67.43, QED 0.68