lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(-c2ccc(C(O)c3ccncc3)cc2)cc1
InChIKey: ABUNZHUAYBOXCN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 277.32, ALogP 3.54, HBA 3, HBD 2, PSA 53.35, QED 0.77
Compound (SMILES): Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1
InChIKey: DFRORZVGCQQRJH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 260.34, ALogP 3.92, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: HPYCSMRZVJTSRQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.38, ALogP 4.8, HBA 5, HBD 1, PSA 78.97, QED 0.52
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)CC2c2ccc(F)cc2)cc1
InChIKey: FXUCYRRIEXLTRF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.4, ALogP 4.49, HBA 5, HBD 1, PSA 85.39, QED 0.55
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)C[C@@H]2c2ccc(F)cc2)cc1
InChIKey: FXUCYRRIEXLTRF-OAQYLSRUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.4, ALogP 4.49, HBA 5, HBD 1, PSA 85.39, QED 0.55
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)C[C@H]2c2ccc(F)cc2)cc1
InChIKey: FXUCYRRIEXLTRF-NRFANRHFSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 398.4, ALogP 4.49, HBA 5, HBD 1, PSA 85.39, QED 0.55
Compound (SMILES): Cc1nc(C)c(C2=NN(c3ccc(C#N)cc3)[C@@H](c3ccc(F)cc3)C2)s1
InChIKey: FZNOPYJUXZVXAK-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.46, ALogP 5.13, HBA 5, HBD 0, PSA 52.28, QED 0.64
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIKey: WOLPGGGWZDXCNM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): c1cc2c(N3CCN(C4CC4)CC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1
InChIKey: AIDDIHXAPHOOIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.58, ALogP 4.72, HBA 6, HBD 1, PSA 57.18, QED 0.63
Compound (SMILES): NCC1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1
InChIKey: QWNXSMLOHRKBQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.57, ALogP 4.61, HBA 6, HBD 2, PSA 79.96, QED 0.63
Compound (SMILES): c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCOCC4)c3)cc2cn1
InChIKey: SEYQRQBRHJEPCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 390.49, ALogP 2.69, HBA 7, HBD 2, PSA 75.2, QED 0.71
Compound (SMILES): CC(C)CN1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: PQIBJTXBLUQNSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.6, ALogP 4.06, HBA 7, HBD 1, PSA 66.41, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(Oc2ccccc2)no[n+]1[O-]
InChIKey: UVZTYJQVZKHPTP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 318.31, ALogP 1.93, HBA 6, HBD 0, PSA 96.34, QED 0.68
Compound (SMILES): CCCCOc1nonc1S(=O)(=O)c1ccccc1
InChIKey: CMXONGPBKCJQEP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.32, ALogP 2.08, HBA 6, HBD 0, PSA 82.29, QED 0.75
Compound (SMILES): CCCCCCOc1nonc1S(=O)(=O)c1ccccc1
InChIKey: CAMISMQPACOCDV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 310.38, ALogP 2.86, HBA 6, HBD 0, PSA 82.29, QED 0.7
Compound (SMILES): C=CCOc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: IVWJPZOJCSQQNH-CXUHLZMHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 424.46, ALogP 4.82, HBA 5, HBD 1, PSA 81.42, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: MILASULEORRJGF-KGVSQERTSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)cc1-c1c(Cl)cnn1C
InChIKey: XKHWMPOANMCBHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 471.96, ALogP 4.28, HBA 5, HBD 1, PSA 62.63, QED 0.58
Compound (SMILES): O=C(Nc1n[nH]cc1Br)N1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UGJXHJIPJBYGQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.26, ALogP 2.7, HBA 3, HBD 2, PSA 64.26, QED 0.84
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CCc3ccc(F)cc3)CC2)n1
InChIKey: WFDXGNUMPMZZOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 395.28, ALogP 2.32, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CCc3ccccc3)CC2)n1
InChIKey: PWQGHDPHOSZSAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.29, ALogP 2.18, HBA 4, HBD 0, PSA 41.37, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1
InChIKey: MFLBKJKZOKLDTQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 302.38, ALogP 4.3, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: HURKLDLRCGKBKL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 302.38, ALogP 4.3, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Cc3ccncc3)cc2)cc1
InChIKey: IYXGEVQAAIDJAA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 288.35, ALogP 3.44, HBA 2, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): Fc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: NDUUGOAGHNLAIZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 263.31, ALogP 4.48, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1
InChIKey: WBHQYBZRTAEHRR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of human recombinant His-tagged Tip60 expressed in Escherichia coli BL21(DE3) cells using [14C]Ac-AoA and histone H4 as substrate after 5 mins by scintillation counting
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 340.46, ALogP 5.39, HBA 2, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(C2=NN(c3ccc(C#N)cc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: HKUKEMRCCWWBFD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 469.56, ALogP 4.69, HBA 5, HBD 0, PSA 62.94, QED 0.5
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)CC2c2ccc(C(=O)O)cc2)cc1
InChIKey: UCQQMFOVKKIDBJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.42, ALogP 4.05, HBA 6, HBD 2, PSA 122.69, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)CC2c2ccc(F)cc2)cc1
InChIKey: WEJFKQDHBKGIHH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 417.4, ALogP 4.31, HBA 5, HBD 2, PSA 98.9, QED 0.52
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: APLCVMGPRRUYPZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 385.4, ALogP 4.75, HBA 4, HBD 1, PSA 76.69, QED 0.7
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(Br)cccc21
InChIKey: BEZKFNRZGGBEQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccccc3)ccc21
InChIKey: FHOJGOWAGBEJGR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.49, ALogP 5.61, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(N)c3)ccc21
InChIKey: KDRRURQANSXWJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 390.5, ALogP 5.19, HBA 3, HBD 1, PSA 38.49, QED 0.59
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIKey: MLWGDFBBAVXEAS-MDZDMXLPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(C#N)c3)ccc21
InChIKey: MUNUEDYKNGNTCT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 400.5, ALogP 5.48, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): OCCNc1nc(-c2ccnc(NC3CCCCC3)c2)cc2cnccc12
InChIKey: ZXFOIAFJMMZVGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 363.47, ALogP 3.84, HBA 6, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): OC1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1
InChIKey: OUTRLMLUGPKALY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.53, ALogP 4.4, HBA 6, HBD 2, PSA 74.17, QED 0.67
Compound (SMILES): O=C1CN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CCN1
InChIKey: AFEHIEKUBMVKDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 4931 nM (pChEMBL 5.309999942779541)
Descriptors: MW 402.5, ALogP 3.37, HBA 6, HBD 2, PSA 83.04, QED 0.7
Compound (SMILES): CC(=O)C1CN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CCN1
InChIKey: FYZLYUHFDVVBDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.56, ALogP 3.8, HBA 7, HBD 2, PSA 83.04, QED 0.64
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: ZOMJAFZISWWVMJ-VGOFMYFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
InChIKey: SFDYASXFGZGOKV-JLHYYAGUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIKey: QSLPWAOQMDEDBC-MDWZMJQESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccc(I)cc3c2=O)c1
InChIKey: QBPZGYVYUHLYEE-IZZDOVSWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)c1
InChIKey: XOBQVSZXUIREJU-JXMROGBWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): COc1ccc2nc(/C=C/c3ccc([N+](=O)[O-])cc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: ILZHIKMHEYERHC-YIXHJXPBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
Compound (SMILES): COc1ccc2nc(/C=C/c3ccc([N+](=O)[O-])cc3)n(-c3cccc(C(=O)O)c3)c(=O)c2c1
InChIKey: QGELATWZMBBEFM-KPKJPENVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: VMIQHNLTGYOPMU-VARSZRCOSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 3116.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: DPKCGEUTNOZFLX-UHHARVACSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 2890.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: JKRBBXGKBLNJHJ-ACEBTPPHSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2686.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: JXEIUXCHCRAUMP-SRJRRBQKSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 2646.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: FKBWZKHROQMQSE-HHOBEPOFSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 2441.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: UDGZBBHEGKQNQU-JNVWVPGISA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded poly-(d-epsilonA) complex formation by fluorescence polarimetry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 2672.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: QDABHLQCDMOFIR-LNCJGMMUSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded poly-(d-epsilonA) complex formation by fluorescence polarimetry
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 2662.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: DAPJDQIJUHWVCP-LNCJGMMUSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded poly-(d-epsilonA) complex formation by fluorescence polarimetry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 2662.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: DHYHTDQJAKBYOW-JNVWVPGISA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded poly-(d-epsilonA) complex formation by fluorescence polarimetry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2680.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: HHEJEJNXLAWPSZ-XNZAUPJISA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded poly-(d-epsilonA) complex formation by fluorescence polarimetry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 2722.19
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: Ki = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): COC(=O)[C@]1(c2ccc(C)cc2)C[C@@H]1CN1CCC(O)(c2ccccc2)CC1
InChIKey: BDSYECBSUUOPCT-QPPBQGQZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig sigma1 opioid receptor by liquid scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 379.5, ALogP 3.41, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): COC(=O)[C@@]1(c2ccc(C)cc2)C[C@H]1CN1CCC(O)(c2ccccc2)CC1
InChIKey: BDSYECBSUUOPCT-XUZZJYLKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig sigma1 opioid receptor by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.5, ALogP 3.41, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): C#Cc1ccc2c(c1)c(=O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)cn2CCCCC
InChIKey: NGBHGZHDHPTUIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 4.87, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C#Cc3ccccc3)ccc21
InChIKey: VOFUENNZZZQQMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.66, ALogP 6.29, HBA 3, HBD 1, PSA 51.1, QED 0.32
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(/C=C/C(C)(C)C)ccc21
InChIKey: JHYKGBVUBGBCCH-ZHACJKMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.69, ALogP 6.95, HBA 3, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(-c4ccccc4)cc3)ccc21
InChIKey: XLCXHUYXHJSQJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.74, ALogP 8.22, HBA 3, HBD 1, PSA 51.1, QED 0.23
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3cnn(CC(C)C)c3)ccc21
InChIKey: CIULKVZBXUUNMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 245.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 514.71, ALogP 6.41, HBA 5, HBD 1, PSA 68.92, QED 0.34
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3cc(C)c(OC)c(C)c3)ccc21
InChIKey: FKDWSRCLKCUSQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 526.72, ALogP 7.18, HBA 4, HBD 1, PSA 60.33, QED 0.32
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc4cc(OC)ccc4c3)ccc21
InChIKey: RKQAKYKJKLZYRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 548.73, ALogP 7.72, HBA 4, HBD 1, PSA 60.33, QED 0.23
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(C#N)cc3)ccc21
InChIKey: YNRPMBSGOCKZJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.65, ALogP 6.43, HBA 4, HBD 1, PSA 74.89, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3c(C)noc3C)ccc21
InChIKey: HUMQXAQBYTVYGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.64, ALogP 6.16, HBA 5, HBD 1, PSA 77.13, QED 0.4
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(Cl)s3)ccc21
InChIKey: KTWRQMGUCGZIHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.12, ALogP 7.27, HBA 4, HBD 1, PSA 51.1, QED 0.34
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(OC)nc3)ccc21
InChIKey: BCGTVVSGKJYVTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.66, ALogP 5.96, HBA 5, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(F)cc3F)ccc21
InChIKey: GAPYDVKOGFLHNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.62, ALogP 6.84, HBA 3, HBD 1, PSA 51.1, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(Cl)cc3)ccc21
InChIKey: YHHGAMZNCYGKKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.09, ALogP 7.21, HBA 3, HBD 1, PSA 51.1, QED 0.35
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(O)cc3)ccc21
InChIKey: LTECOPCFMDYHKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.64, ALogP 6.26, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C3=CCCCC3)ccc21
InChIKey: WKAVEQJVTBXJAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.67, ALogP 6.85, HBA 3, HBD 1, PSA 51.1, QED 0.45
Compound (SMILES): O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIKey: RYWCQJDEHXJHRI-XJMXIVSISA-N
Target: P-selectin glycoprotein ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14242
Assay: Inhibition of P-selectin-mediated adhesion of HL60 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 862.92, ALogP 1.98, HBA 14, HBD 10, PSA 273.36, QED 0.06
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3cccs3)ccc21
InChIKey: WRECWDSLEWLXRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.67, ALogP 6.62, HBA 4, HBD 1, PSA 51.1, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: JAVXSEZBTVKAOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.6, ALogP 6.15, HBA 4, HBD 1, PSA 64.24, QED 0.43
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: HPVHUVXVOUDUCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.71, ALogP 5.72, HBA 5, HBD 1, PSA 85.24, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(I)ccc21
InChIKey: DMXPPFSOLOVIKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.44, ALogP 5.49, HBA 3, HBD 1, PSA 51.1, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Cc3ccc(Cl)cc3Cl)ccc21
InChIKey: NBOPEWLMUUDDKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 551.56, ALogP 7.79, HBA 3, HBD 1, PSA 51.1, QED 0.29
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc([S+]([O-])c3ccccc3)ccc21
InChIKey: PJBQLHXXQILOPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.71, ALogP 6.06, HBA 4, HBD 1, PSA 74.16, QED 0.29
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(/C=C/c3ccccc3)ccc21
InChIKey: DWXOHINHQVCIGG-ZHACJKMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.68, ALogP 7.06, HBA 3, HBD 1, PSA 51.1, QED 0.27
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-n3cccc3)ccc21
InChIKey: MGVPNNQPGPPABO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 457.62, ALogP 5.68, HBA 4, HBD 1, PSA 56.03, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-n3ccnc3)ccc21
InChIKey: GTCBSXYFQAQUGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 5.08, HBA 5, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C3CCCCC3)ccc21
InChIKey: ZSVWFIMIOMNHKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.69, ALogP 6.94, HBA 3, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(CC)ccc21
InChIKey: GGQDDJOKTVQNBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.6, ALogP 5.45, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(CCc3ccccc3)ccc21
InChIKey: OQBYHQSUGBQEEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.7, ALogP 6.68, HBA 3, HBD 1, PSA 51.1, QED 0.34
Compound (SMILES): C#CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21
InChIKey: PHNRPWAVVNJJKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 439.35, ALogP 4.1, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2cc(Br)ccc21
InChIKey: RCGMCIFWNJOPIY-GVHPLLPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 473.46, ALogP 5.9, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)NN2CCCCC2)c(=O)c2cc(Br)ccc21
InChIKey: AKOBEJUBLNQHMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 420.35, ALogP 4.08, HBA 4, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(Br)ccc21
InChIKey: ISUCVHDUSCKYMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.36, ALogP 5.02, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: ZKRYLXJTFDLHGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.53, ALogP 5.15, HBA 4, HBD 1, PSA 64.24, QED 0.57
Compound (SMILES): C=CCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: OOZQCQPBSOEZBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 5.54, HBA 4, HBD 1, PSA 64.24, QED 0.51
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: MFOCUTXGCSWPHV-AVBDLTBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.62, ALogP 6.4, HBA 4, HBD 1, PSA 64.24, QED 0.42
Compound (SMILES): CN1CCN(c2cccc(N(CC3CC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PLVZHOWVQHWPON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.59, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CN1CCN(c2cccc(N(CC3CCCC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: SDPZJMZIVPDJDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.65, ALogP 4.98, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): CCC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: REEWPGMYPPBRBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 437.61, ALogP 4.59, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): CN1CCN(c2cccc(N(Cc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PVAHGORZNPASFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.63, ALogP 4.99, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CC(C)C[C@@H](CC(=O)NCc1cccc(F)c1)n1c(N)nc2cc(Cl)ccc21
InChIKey: FFCRZVXHFYDIEM-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 402.9, ALogP 4.7, HBA 4, HBD 2, PSA 72.94, QED 0.6
Compound (SMILES): Cc1noc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)n1
InChIKey: DLZCZGZCBOABLZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.38, ALogP 4.01, HBA 7, HBD 1, PSA 94.05, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)c(-c2nc(C)no2)s1
InChIKey: YTYHMGOWKQWFEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 300.34, ALogP 3.13, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): Cc1noc(-c2sc(NC(=O)C3CC3)nc2-c2ccccc2)n1
InChIKey: LEMHEWSZQBDQCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 326.38, ALogP 3.52, HBA 6, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): Cc1noc(-c2sc(NC(=O)CC(C)C)nc2-c2ccccc2)n1
InChIKey: MLURKVCBYPYHPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 342.42, ALogP 4.15, HBA 6, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): Cc1noc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)n1
InChIKey: VXICBIKGZNYPSZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.41, ALogP 4.42, HBA 6, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C1
InChIKey: NMENKWADYNCEKW-CAYRAOEMSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.71, ALogP 4.84, HBA 6, HBD 2, PSA 85.22, QED 0.5
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](OC(C)=O)C[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C1
InChIKey: HARCSUAWZPMYFG-IXKUNMSQSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.75, ALogP 5.41, HBA 7, HBD 1, PSA 91.29, QED 0.46