lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nn[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: PTRDBTZWZWTYOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 309.35, ALogP 0.2, HBA 6, HBD 1, PSA 101.07, QED 0.87
Compound (SMILES): Cc1ccc(-c2n[nH]c(CC(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: MRBHADJNBIAZSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.5, ALogP 2.39, HBA 5, HBD 1, PSA 88.18, QED 0.88
Compound (SMILES): Cc1ccc(-c2n[nH]c(CC3CCCCC3)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: UEQVMIBOGYALNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.54, ALogP 2.92, HBA 5, HBD 1, PSA 88.18, QED 0.83
Compound (SMILES): Cc1ccc(-c2n[nH]c(C(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: PNNVHYBJTSUCME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.47, ALogP 2.1, HBA 5, HBD 1, PSA 88.18, QED 0.9
Compound (SMILES): Nc1nc(=O)n([C@@H]2C=C(F)[C@H](CO)O2)cc1F
InChIKey: ZLPXROLFQUPNHI-BQBZGAKWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 245.19, ALogP -0.29, HBA 6, HBD 2, PSA 90.37, QED 0.75
Compound (SMILES): Cc1cn([C@@H]2C=C(F)[C@H](CO)O2)c(=O)nc1O
InChIKey: HOHBSAVNJFQWMJ-YUMQZZPRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.21, ALogP 0, HBA 6, HBD 2, PSA 84.58, QED 0.76
Compound (SMILES): Cc1cn([C@H]2C=C(F)[C@H](CO)O2)c(=O)nc1O
InChIKey: HOHBSAVNJFQWMJ-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.21, ALogP 0, HBA 6, HBD 2, PSA 84.58, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(-c2c[nH]nc2OCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: JLJKYEKBNAPOGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 552.46, ALogP 6.99, HBA 4, HBD 3, PSA 104.31, QED 0.22
Compound (SMILES): Cc1[nH]nc(OCC(=O)Nc2ccc(C#CC(C)(C)CO)cc2Cl)c1-c1ccc(C(C)(C)C)cc1Cl
InChIKey: IVPUMMMSBHDOHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 528.48, ALogP 6.38, HBA 4, HBD 3, PSA 87.24, QED 0.32
Compound (SMILES): Cc1[nH]nc(OCC(=O)Nc2ccc(C#CC(C)(C)C(=O)O)cc2Cl)c1-c1ccc(C(C)(C)C)cc1Cl
InChIKey: VIKLGGPFTSLKCS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 2403 nM (pChEMBL 5.619999885559082)
Descriptors: MW 542.46, ALogP 6.47, HBA 4, HBD 3, PSA 104.31, QED 0.31
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(CN2CCC3(CCNC3)CC2)cc1
InChIKey: JCSQJXFZDFSQLX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.58, ALogP 4.9, HBA 4, HBD 3, PSA 70.39, QED 0.48
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1
InChIKey: WCEOPTGJGVGALC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.6, ALogP 4.61, HBA 5, HBD 3, PSA 87.46, QED 0.5
Compound (SMILES): Nc1ccc(-c2ccccc2F)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1
InChIKey: TYKXYCJXHZGPIA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.56, ALogP 4.69, HBA 4, HBD 3, PSA 87.46, QED 0.48
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1
InChIKey: FUIWHQVIWYXEAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.56, ALogP 4.69, HBA 4, HBD 3, PSA 87.46, QED 0.48
Compound (SMILES): c1cc(C2CCCN(CCc3cn[nH]c3)C2)nc(NC2CC2)n1
InChIKey: XDMVOJGTQPXEOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.42, ALogP 2.2, HBA 5, HBD 2, PSA 69.73, QED 0.86
Compound (SMILES): OCCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIKey: ICPZFNKFNRZFTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 379.51, ALogP 3.17, HBA 5, HBD 3, PSA 77.07, QED 0.52
Compound (SMILES): COCCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIKey: FLDQILOFRRMABS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.54, ALogP 3.83, HBA 5, HBD 2, PSA 66.07, QED 0.54
Compound (SMILES): COCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIKey: NYTBSMRRGSUXPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 379.51, ALogP 3.44, HBA 5, HBD 2, PSA 66.07, QED 0.59
Compound (SMILES): CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: AJCMEBINTIHGEB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 425.58, ALogP 4.94, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNC2CCC2)CN3c2ccccc2)c2ccccc21
InChIKey: KBWCMSUFRLCWIT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 486.7, ALogP 5.08, HBA 4, HBD 1, PSA 38.82, QED 0.62
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNCC2CC2)CN3c2ccccc2)c2ccccc21
InChIKey: LQMOLTNLIVUBMU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 486.7, ALogP 4.94, HBA 4, HBD 1, PSA 38.82, QED 0.56
Compound (SMILES): CC(C)CNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: MTJGMTDHBHXMOS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 488.72, ALogP 5.19, HBA 4, HBD 1, PSA 38.82, QED 0.54
Compound (SMILES): CC(C)N(CCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O)C(C)C
InChIKey: OYYKUZKRRODNKD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 516.77, ALogP 6.06, HBA 4, HBD 0, PSA 30.03, QED 0.45
Compound (SMILES): CN(C)S(=O)(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: RBHNUHIAJDYBOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.52, ALogP 3.25, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CN(CCCCCC(=O)Nc1cccc(-c2ccccc2)c1)S(N)(=O)=O
InChIKey: AAQZXVRCCVUUEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 2.99, HBA 3, HBD 2, PSA 92.5, QED 0.66
Compound (SMILES): NS(=O)(=O)OCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: DAYNROLUPFEION-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.45, ALogP 3.07, HBA 4, HBD 2, PSA 98.49, QED 0.67
Compound (SMILES): NS(=O)(=O)NC(=O)CCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: ATDSPUBXMLTPNJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 2.56, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(=O)NS(=O)(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: DIRLYZLGEIUOQK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.5, ALogP 2.82, HBA 4, HBD 3, PSA 104.37, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2ccccc2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: CBSYYIOBMXSLKK-MHZLTWQESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.56, ALogP 7.19, HBA 2, HBD 2, PSA 41.13, QED 0.29
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2ccncc2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: CMBJQLGVMBRAFD-SANMLTNESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 501.55, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): COc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3C2)cc1
InChIKey: YZGYHMBCXQCNDC-MHZLTWQESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 530.59, ALogP 7.2, HBA 3, HBD 2, PSA 50.36, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3C2)cc1
InChIKey: LYODMXQUDKHZIG-LJAQVGFWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 557.62, ALogP 7.15, HBA 3, HBD 3, PSA 70.23, QED 0.23
Compound (SMILES): Cc1ccc(-c2nc(CC(C)(C)C)c[nH]2)cc1S(=O)(=O)N1CCOCC1
InChIKey: SRVHEDRXWDHSSW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.51, ALogP 2.99, HBA 4, HBD 1, PSA 75.29, QED 0.89
Compound (SMILES): Cc1ccc(-c2nc(C(C)(C)C)c[nH]2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LRXOAQXBOIZOBP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.48, ALogP 2.7, HBA 4, HBD 1, PSA 75.29, QED 0.91
Compound (SMILES): Cc1ccc(-c2cnc(C(C)(C)C)[nH]2)cc1S(=O)(=O)N1CCOCC1
InChIKey: RZRSQMNUWQQCPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.48, ALogP 2.7, HBA 4, HBD 1, PSA 75.29, QED 0.91
Compound (SMILES): Cc1ccc(-c2noc(CC(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: ODCZZAQQQCTMLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.48, ALogP 2.65, HBA 6, HBD 0, PSA 85.53, QED 0.81
Compound (SMILES): Cc1ccc(-c2noc(CC3CCCCC3)n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: IUUUUXWSQKRYFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 405.52, ALogP 3.19, HBA 6, HBD 0, PSA 85.53, QED 0.76
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1
InChIKey: QTSMTVDWAMIJBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)c1
InChIKey: KZCJXNWWNKSCHI-AWEZNQCLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity in human T47D cells expressing estrogen receptor assessed as estrogen-dependent transcription by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.47, ALogP 2.79, HBA 6, HBD 3, PSA 111.27, QED 0.46
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1
InChIKey: MOFIOVCNCFPDJY-LBPRGKRZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.5, ALogP 2.85, HBA 7, HBD 3, PSA 111.27, QED 0.46
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1
InChIKey: PWRHENYVJGZKCT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human HDAC1 overexpressed in mammalian cells by plate reader method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.57, ALogP 4.55, HBA 4, HBD 3, PSA 87.46, QED 0.51
Compound (SMILES): Nc1ccc(-c2cccs2)cc1N
InChIKey: XWTMGMKBRLLEFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 190.27, ALogP 2.58, HBA 3, HBD 2, PSA 52.04, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccsc2)cc1N
InChIKey: OZEWMDJTNVDPJN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 190.27, ALogP 2.58, HBA 3, HBD 2, PSA 52.04, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: YJVWIBORNAOHFW-IERDGZPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.55, ALogP 4.78, HBA 4, HBD 4, PSA 116.76, QED 0.46
Compound (SMILES): CCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: FTQJMBQDIJNIAP-HXOBKFHXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.6, ALogP 5.43, HBA 4, HBD 4, PSA 116.76, QED 0.37
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: KXTDPQYMFXDMPR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 411.55, ALogP 4.55, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): CCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: NAULSWWRXJIQAH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 439.6, ALogP 5.33, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCN2CCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: VOSNJKFVBDSLTN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 486.7, ALogP 5.04, HBA 4, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: ZBXWZLGBCKBMLA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 488.72, ALogP 5.33, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): CC(C)CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: XMLGFWNLDRPFTA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.75, ALogP 5.58, HBA 4, HBD 1, PSA 38.82, QED 0.48
Compound (SMILES): NS(=O)(=O)NCCCCCC(=O)Nc1ccccc1
InChIKey: GJBBLVDVDAQQMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 0.98, HBA 3, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): NS(=O)(=O)NCCCCCC(=O)Nc1cccc2cccnc12
InChIKey: IQEBALPYRTUOEG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 1.53, HBA 4, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): NS(=O)(=O)NCCCCCC(=O)Nc1ccc2ncccc2c1
InChIKey: CGIYOYXFUHZSMD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 1.53, HBA 4, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): NS(=O)(=O)NCCCCCC(=O)Nc1cnc2ccccc2c1
InChIKey: HIRQWWZRMZTUFZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 1.53, HBA 4, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): COc1cc(NC(=O)CCCCCNS(N)(=O)=O)c2ncccc2c1
InChIKey: UYOZMTOHEYUANN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 1.54, HBA 5, HBD 3, PSA 123.41, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NC(C)c2ccccc2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: JWYGHODMDMKPPK-QVWGJOIVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 514.59, ALogP 7.75, HBA 2, HBD 2, PSA 41.13, QED 0.28
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NC(c2ccccc2)C(F)(F)F)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: UXLKIQSUIGDTJN-QUWDGAPNSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 568.56, ALogP 8.29, HBA 2, HBD 2, PSA 41.13, QED 0.23
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2cnc4ccccc4c2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: YFDHKSKGWQOQGC-LJAQVGFWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 551.61, ALogP 7.74, HBA 3, HBD 2, PSA 54.02, QED 0.23
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](Nc2ccccc2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: BJLHXLVEGNRDCK-SANMLTNESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 486.54, ALogP 7.51, HBA 2, HBD 2, PSA 41.13, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2cccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: JPOBQBQZOFXPBG-DEOSSOPVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.59, ALogP 7.25, HBA 3, HBD 2, PSA 41.13, QED 0.29
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2ccco2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: HYQMTHNENKITBQ-DEOSSOPVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.53, ALogP 6.78, HBA 3, HBD 2, PSA 54.27, QED 0.31
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl
InChIKey: HIUOABSWQSUEGK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 324.81, ALogP 4.16, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(CC3CCCCC3)[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: WCJNIYXXISGTAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.55, ALogP 3.53, HBA 4, HBD 1, PSA 75.29, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(C)(C)C)[nH]n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: XUNRETRJSBBZRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 363.48, ALogP 2.7, HBA 4, HBD 1, PSA 75.29, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: FIZABJIHLMFJDT-WVBUVRCRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.58, ALogP 3.42, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C(C(C)(C)C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: SODYRJFAHCKEEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.58, ALogP 3.66, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)N1CCOCC1
InChIKey: KYLMGDPJMOYDEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 448.38, ALogP 3.09, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): O=c1nc(O)ccn1[C@@H]1C=C(F)[C@H](CO)O1
InChIKey: NAEUPXNMYRYGMX-XPUUQOCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.18, ALogP -0.31, HBA 6, HBD 2, PSA 84.58, QED 0.73
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1cccnc1
InChIKey: YQTHTQPOPYRLCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccccn1
InChIKey: WELSOGBFWGDRTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nscc1NCc1ccncc1
InChIKey: DNCXMRGFMSYEIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nscc1NCc1cccnc1
InChIKey: ZMAAAYBHXQWYCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nscc1NCc1ccccn1
InChIKey: ZKOHFSUXKNENLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1ccc(CNC(=O)[C@H](C)N)s1
InChIKey: HAIVUPRJVLMSPN-LBPRGKRZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.5, ALogP 2.85, HBA 7, HBD 3, PSA 111.27, QED 0.46
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1nc(CNC(=O)[C@H](C)N)cs1
InChIKey: GWHJKJRCTHJUPO-NSHDSACASA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.49, ALogP 2.25, HBA 8, HBD 3, PSA 124.16, QED 0.45
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cc(CNC(=O)[C@H](C)N)ccn1
InChIKey: TYGBDUYCHNTTOS-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 476.46, ALogP 2.19, HBA 7, HBD 3, PSA 124.16, QED 0.46
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)n1
InChIKey: JOWAHYCRARBVIO-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 476.46, ALogP 2.19, HBA 7, HBD 3, PSA 124.16, QED 0.46
Compound (SMILES): CCCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIKey: RQXYHVJAIRBCJV-VWLOTQADSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 497.61, ALogP 6.19, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: XUJLFPBPUYFSHU-VWLOTQADSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.6, ALogP 5.8, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIKey: DVLYGIYYRPEEQN-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.58, ALogP 5.8, HBA 3, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIKey: WHMNOQMNAGTIDC-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 469.56, ALogP 5.41, HBA 3, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): CCCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: VFEHYWWZSNCIAC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.63, ALogP 5.72, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): CC(C)N1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: XUXIHOIDTQZHEK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 439.6, ALogP 5.33, HBA 3, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): O=C1N(CC2CC2)CN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: DFUWOFTVSMOGGO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 451.61, ALogP 5.33, HBA 3, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): O=C1N(CC2CCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: PBWMYCSTSQYNFL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.64, ALogP 5.72, HBA 3, HBD 0, PSA 26.79, QED 0.47
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNCC2CCCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: ILOKCGSVWZJCQZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 528.79, ALogP 6.11, HBA 4, HBD 1, PSA 38.82, QED 0.44
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNCc2ccccc2)CN3c2ccccc2)c2ccccc21
InChIKey: GZSRIFUGJZDLKC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 522.74, ALogP 5.73, HBA 4, HBD 1, PSA 38.82, QED 0.4
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCCc4ccc(Cl)cc43)CC2)C1=O
InChIKey: BEBLFDYTZHKBFQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.11, ALogP 5.25, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): COc1cc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)c2ncccc2c1
InChIKey: VBRYMHVURZBROJ-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 515.59, ALogP 2.44, HBA 7, HBD 4, PSA 161.74, QED 0.27
Compound (SMILES): Cc1csc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3C2)n1
InChIKey: LXROHYSWUUGKNY-DEOSSOPVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.61, ALogP 6.96, HBA 4, HBD 2, PSA 54.02, QED 0.29
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2scnc2C)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: CVZLQNNEWOTLBK-DEOSSOPVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 521.61, ALogP 6.96, HBA 4, HBD 2, PSA 54.02, QED 0.29
Compound (SMILES): Cc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3C2)o1
InChIKey: SRVDVWZPQCJMEN-VWLOTQADSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.55, ALogP 7.09, HBA 3, HBD 2, PSA 54.27, QED 0.29
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCC2CCOC2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: KKMZOCANRLBARO-BIAFCPFJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 494.56, ALogP 6.03, HBA 3, HBD 2, PSA 50.36, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)C2C(C)(C)C2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: JUQFVKJYAGSDTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.51, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)C2(C)CCCCC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: KLRDRQKZOQEROV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.51, ALogP 2.92, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: SRDPEKPDHOEKFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.48, ALogP 2.53, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: YHQNHNDKRMKNNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.45, ALogP 2, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: AJKVRKMIQJHUGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 394.88, ALogP 2.92, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CC(F)(F)[C@H](CO)O1
InChIKey: CGYGOMSWJFPRIE-WDSKDSINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.23, ALogP 0.32, HBA 7, HBD 2, PSA 99.08, QED 0.82
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC(F)(F)[C@H](CO)O1
InChIKey: CGYGOMSWJFPRIE-NTSWFWBYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.23, ALogP 0.32, HBA 7, HBD 2, PSA 99.08, QED 0.82
Compound (SMILES): N#Cc1c(Cl)cc(Cl)cc1COc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: MEQDIUOJGGEZBN-IDUWFGFVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Binding affinity to HCV NS5B polymerase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.19, ALogP 4.15, HBA 5, HBD 2, PSA 107.62, QED 0.43
Compound (SMILES): CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-]
InChIKey: GBVSNIYQERCVHL-CNYIRLTGSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.32, ALogP -1.11, HBA 7, HBD 5, PSA 185.08, QED 0.22
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1nscc1NCc1ccncc1
InChIKey: HPQJCFJZSWQYAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 394.38, ALogP 4.3, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nscc1NCc1ccncc1
InChIKey: CKMJCWOLHVFHHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 394.38, ALogP 4.3, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1
InChIKey: ZMVIIRCGNJMLDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.49, ALogP 4.7, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1
InChIKey: SLKBRIIMEDRSRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 366.49, ALogP 4.7, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nscc1NCc1ccncc1
InChIKey: NYEXDGYOBOWOIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.83, ALogP 4.06, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc2c1CN(CNC(=O)[C@H](C)N)C2
InChIKey: KDOOOBMZRDBBAG-HNNXBMFYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.52, ALogP 2.57, HBA 7, HBD 3, PSA 114.51, QED 0.42
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc2cc(CNC(=O)[C@H](C)N)oc12
InChIKey: PVFDWCOBVPZKGI-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.49, ALogP 3.54, HBA 7, HBD 3, PSA 124.41, QED 0.33
Compound (SMILES): C[C@H](N)C(=O)NCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2F)cs1
InChIKey: LUIATCVINAJGQR-NSHDSACASA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.46, ALogP 2.99, HBA 6, HBD 3, PSA 102.04, QED 0.46
Compound (SMILES): C[C@H](N)C(=O)NCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)cs1
InChIKey: MNESFLXWDRHBTN-LBPRGKRZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 451.47, ALogP 2.85, HBA 6, HBD 3, PSA 102.04, QED 0.51
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIKey: LXUCNIAYEZWFKL-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 455.53, ALogP 5.16, HBA 3, HBD 4, PSA 107.53, QED 0.48
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: BIGDPUMSAKCSKE-NRFANRHFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 441.5, ALogP 4.85, HBA 3, HBD 4, PSA 107.53, QED 0.51
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: IVTWTRKNKDMKHF-WINIVTDRSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.63, ALogP 6.59, HBA 4, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)cc3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: XGTWUMJDHFUSBH-HRFSGMKKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 549.64, ALogP 6.45, HBA 4, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): O=C1N(CC2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: KBHDMWWWVBHMBD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 493.7, ALogP 6.5, HBA 3, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): C#CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: BCFWMJUOTGHXSO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 435.57, ALogP 4.55, HBA 3, HBD 0, PSA 26.79, QED 0.55