lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)N=C(NCc2ccccc2)O[C@H]2CCCC[C@H]21
InChIKey: SWVNQYJGZJIKJL-QWHCGFSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 294.38, ALogP 1.8, HBA 4, HBD 1, PSA 67.76, QED 0.9
Compound (SMILES): O=S1(=O)N=C(NC23CCCC2CCC3)O[C@H]2CCCC[C@H]21
InChIKey: BYNOPQLWDDZIKL-SBEAFCBVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.44, ALogP 2.33, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): O=S1(=O)N=C(NC23CCC(CC2)CC3)O[C@H]2CCCC[C@H]21
InChIKey: QYRXNYVDNXONGZ-SBEAFCBVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 312.44, ALogP 2.33, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): O=S1(=O)N=C(NC23CCC(F)(CC2)CC3)O[C@H]2CCCC[C@H]21
InChIKey: DQSVYYZOGHXFTD-CZWNDGCPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 330.43, ALogP 2.42, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC23CCC(O)(CC2)CC3)O[C@H]2CCCC[C@H]21
InChIKey: KLWQGXGARVFZED-CZWNDGCPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 328.43, ALogP 1.44, HBA 5, HBD 2, PSA 87.99, QED 0.76
Compound (SMILES): O=S1(=O)N=C(NC23CC4CC(CC(C4)C2)C3)O[C@H]2CCCC[C@H]21
InChIKey: XSJDRUCQCVHRIX-ULRUDBTPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.47, ALogP 2.57, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC23CC4CC(CC(O)(C4)C2)C3)O[C@H]2CCCC[C@H]21
InChIKey: AHEKEXPSDHXIPA-GKNBTTNJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.47, ALogP 1.69, HBA 5, HBD 2, PSA 87.99, QED 0.75
Compound (SMILES): O=S1(=O)N=C(NCC23CC4CC(CC(C4)C2)C3)O[C@H]2CCCC[C@H]21
InChIKey: KPOACTOWCJUFIN-YRCZHWOXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.5, ALogP 2.82, HBA 4, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): CCCCc1ccc(/C=C/[C@H](O)[C@@H](CO)NC)cc1
InChIKey: KEGBVDMPVHPMAG-PCCNWKQFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 1.98, HBA 3, HBD 3, PSA 52.49, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)c2)n(C)n1
InChIKey: XYJONLOLMGUYBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf (unknown origin) in presence of [gamma-33P]-ATP
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) in presence of [gamma-33P]-ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c2)n(C)n1
InChIKey: UYWCBKUMESQOKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf (unknown origin) in presence of [gamma-33P]-ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.47, ALogP 3.77, HBA 7, HBD 2, PSA 102.55, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)c2)n(C)n1
InChIKey: ZSWBFDGBEZTJRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf (unknown origin) in presence of [gamma-33P]-ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.51, ALogP 4.13, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)cc1NC(=O)C1CCC1
InChIKey: CFOFCUAQALFPIW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate preincubated for 5 mins followed by ATP addition measured after overnight incubation under dark condition by AlphaScreen assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 405.46, ALogP 3.92, HBA 6, HBD 2, PSA 97.62, QED 0.65
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)c2)n(C)n1
InChIKey: WFMSTKDUQUETMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.52, ALogP 4.73, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: WILKYHMAWJKPAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.86, ALogP 5.52, HBA 4, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: KIBMHVXBZLTFFS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 4.87, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(NCc3ccccc3)n2)cc1
InChIKey: WGBNOTBPEPQFLQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 4.73, HBA 4, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(N3CCCCC3)n2)cc1
InChIKey: LAGYHIIWMHWNJA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 4.11, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(C3CCCC3)cs2)cc1
InChIKey: UMRSKZNPJDYHCD-UXHICEINSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 401.58, ALogP 3.9, HBA 6, HBD 3, PSA 68.62, QED 0.66
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: XIMGKTHOXDOTSY-MOPGFXCFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 478.45, ALogP 5.22, HBA 6, HBD 3, PSA 68.62, QED 0.43
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1
InChIKey: HLECVOVYAFPDGC-MSOLQXFVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 495.54, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.4
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3F)cs2)cc1
InChIKey: LWGVRMGYJJYXQR-MOPGFXCFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.54, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.4
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cc(C(F)(F)F)ccc3F)cs2)cc1
InChIKey: BJIKLEJWYCWXIR-MOPGFXCFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.54, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.4
Compound (SMILES): OCC1CCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: CPYIRTLNSVPIRY-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.62, ALogP 6.1, HBA 5, HBD 2, PSA 48.39, QED 0.36
Compound (SMILES): OCC1CCCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: JDWOTHRKWPXVAD-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 457.64, ALogP 6.49, HBA 5, HBD 2, PSA 48.39, QED 0.33
Compound (SMILES): OC1CCCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)C1
InChIKey: CNRBVGMQUDYZPO-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 429.59, ALogP 5.71, HBA 5, HBD 2, PSA 48.39, QED 0.41
Compound (SMILES): OC1CCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)CC1
InChIKey: HCYWXXMJYDZKIG-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 429.59, ALogP 5.71, HBA 5, HBD 2, PSA 48.39, QED 0.41
Compound (SMILES): OCCC1CCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: IYVMTKPTQPMQMJ-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.64, ALogP 6.49, HBA 5, HBD 2, PSA 48.39, QED 0.32
Compound (SMILES): CN1CCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)C(CO)C1
InChIKey: SWAMPJYZRSFGGO-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.63, ALogP 4.86, HBA 6, HBD 2, PSA 51.63, QED 0.41
Compound (SMILES): OCC1COCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: FUIQSFKKMFQWDO-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 445.59, ALogP 4.94, HBA 6, HBD 2, PSA 57.62, QED 0.42
Compound (SMILES): O=S1(=O)CCN(CCc2ccc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2)C(CO)C1
InChIKey: UXUPQSYCCGDSRM-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 512.48, ALogP 4.49, HBA 7, HBD 2, PSA 82.53, QED 0.49
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: CPYIRTLNSVPIRY-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.62, ALogP 6.1, HBA 5, HBD 2, PSA 48.39, QED 0.36
Compound (SMILES): OC[C@@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: CPYIRTLNSVPIRY-VWLOTQADSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.62, ALogP 6.1, HBA 5, HBD 2, PSA 48.39, QED 0.36
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: ACZJGLPLAZYYDS-RPBOFIJWSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.62, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.36
Compound (SMILES): OC[C@H]1C[C@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: ACZJGLPLAZYYDS-JWQCQUIFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.62, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.36
Compound (SMILES): OC[C@@H]1C[C@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: ACZJGLPLAZYYDS-LOSJGSFVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.62, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.36
Compound (SMILES): C[C@]1(O)CCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)[C@@H](CO)C1
InChIKey: NAYQKHMTNWTGHH-NAKRPHOHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 473.64, ALogP 5.46, HBA 6, HBD 3, PSA 68.62, QED 0.33
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: SQJKFWCRPARYPY-MOPGFXCFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.45, ALogP 5.22, HBA 6, HBD 3, PSA 68.62, QED 0.43
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: IVDWEBZEFZGECE-UXHICEINSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.47, ALogP 5.61, HBA 6, HBD 3, PSA 68.62, QED 0.38
Compound (SMILES): OC[C@H]1C[C@@H](O)CN1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: RCNOZNMHXCFQMD-QZTJIDSGSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.42, ALogP 4.83, HBA 6, HBD 3, PSA 68.62, QED 0.47
Compound (SMILES): OC[C@H]1C[C@@H](O)CN1CCCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: GMGHOLUNDWPBND-RTBURBONSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.45, ALogP 5.22, HBA 6, HBD 3, PSA 68.62, QED 0.41
Compound (SMILES): OC[C@H]1C[C@H](O)CN1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: RCNOZNMHXCFQMD-MSOLQXFVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.42, ALogP 4.83, HBA 6, HBD 3, PSA 68.62, QED 0.47
Compound (SMILES): OC[C@H]1C[C@H](O)CN1CCCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: GMGHOLUNDWPBND-MOPGFXCFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.45, ALogP 5.22, HBA 6, HBD 3, PSA 68.62, QED 0.41
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: MCWJXAIHBPPNSA-OAQYLSRUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.56, ALogP 4.94, HBA 5, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3F)cs2)cc1
InChIKey: MAMJKOKHRZECFG-LJQANCHMSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.55, ALogP 5.08, HBA 5, HBD 2, PSA 48.39, QED 0.57
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1
InChIKey: BQPUVTIMJZTEDW-LJQANCHMSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428, ALogP 5.6, HBA 5, HBD 2, PSA 48.39, QED 0.52
Compound (SMILES): Cc1ccccc1-c1csc(Nc2ccc(CCN3CCCC[C@@H]3CO)cc2)n1
InChIKey: ZEBIGVRZJLFCLG-OAQYLSRUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.58, ALogP 5.25, HBA 5, HBD 2, PSA 48.39, QED 0.56
Compound (SMILES): COc1ccccc1-c1csc(Nc2ccc(CCN3CCCC[C@@H]3CO)cc2)n1
InChIKey: QXEJCNASWQRBPC-HXUWFJFHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 423.58, ALogP 4.95, HBA 6, HBD 2, PSA 57.62, QED 0.54
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3C(F)(F)F)cs2)cc1
InChIKey: WZQDCTYECFSZIT-LJQANCHMSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 461.55, ALogP 5.96, HBA 5, HBD 2, PSA 48.39, QED 0.46
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1
InChIKey: HPBREIPMRAWRON-OAQYLSRUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428, ALogP 5.6, HBA 5, HBD 2, PSA 48.39, QED 0.52
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: VRGFDZRHFXOHFN-OAQYLSRUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428, ALogP 5.6, HBA 5, HBD 2, PSA 48.39, QED 0.52
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: CMBJCLHLCIYVRO-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 409.56, ALogP 3.91, HBA 6, HBD 3, PSA 68.62, QED 0.55
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3F)cs2)cc1
InChIKey: QRSGDELKVVKLLO-MOPGFXCFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.55, ALogP 4.05, HBA 6, HBD 3, PSA 68.62, QED 0.53
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1
InChIKey: IIVAMRJXZLTDKR-MOPGFXCFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444, ALogP 4.57, HBA 6, HBD 3, PSA 68.62, QED 0.5
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(F)c3)cs2)cc1
InChIKey: GDGDNJKYJBXPAM-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.55, ALogP 4.05, HBA 6, HBD 3, PSA 68.62, QED 0.53
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1
InChIKey: VPQJTFCFVWMFKD-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444, ALogP 4.57, HBA 6, HBD 3, PSA 68.62, QED 0.5
Compound (SMILES): Cc1cccc(-c2csc(Nc3ccc(CCN4CC[C@H](O)C[C@@H]4CO)cc3)n2)c1
InChIKey: IBHUFYAAAUYTER-YADHBBJMSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.58, ALogP 4.22, HBA 6, HBD 3, PSA 68.62, QED 0.53
Compound (SMILES): COc1cccc(-c2csc(Nc3ccc(CCN4CC[C@H](O)C[C@@H]4CO)cc3)n2)c1
InChIKey: OAMJOAOECFYPCZ-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 439.58, ALogP 3.92, HBA 7, HBD 3, PSA 77.85, QED 0.49
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIKey: JBIVMEZMEYVJHE-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.55, ALogP 4.93, HBA 6, HBD 3, PSA 68.62, QED 0.45
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: BQGRXROCLPXZRI-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.55, ALogP 4.05, HBA 6, HBD 3, PSA 68.62, QED 0.53
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: DGHASZVHKYOGMP-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444, ALogP 4.57, HBA 6, HBD 3, PSA 68.62, QED 0.5
Compound (SMILES): Cc1ccc(-c2csc(Nc3ccc(CCN4CC[C@H](O)C[C@@H]4CO)cc3)n2)cc1
InChIKey: XVUAWKMAHFBSFJ-YADHBBJMSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.58, ALogP 4.22, HBA 6, HBD 3, PSA 68.62, QED 0.53
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(CCN4CC[C@H](O)C[C@@H]4CO)cc3)n2)cc1
InChIKey: WEDUOLPYCMDXQH-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.58, ALogP 3.92, HBA 7, HBD 3, PSA 77.85, QED 0.49
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: FTJQNHOHUZLHRN-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.55, ALogP 4.93, HBA 6, HBD 3, PSA 68.62, QED 0.45
Compound (SMILES): CCCCc1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1
InChIKey: LNZAFNKZIXPDLJ-UXHICEINSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.57, ALogP 3.59, HBA 6, HBD 3, PSA 68.62, QED 0.61
Compound (SMILES): CC(C)(C)c1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1
InChIKey: JIMRDYGMQILKSP-MSOLQXFVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.57, ALogP 3.54, HBA 6, HBD 3, PSA 68.62, QED 0.7
Compound (SMILES): O=C1C=CC2C(=C1)Oc1cc(O)ccc1C2c1ccc(NC(=S)NCCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1C(=O)O
InChIKey: CPTDFIFLVWEGLY-PFVSQMSBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]ADAC from adenosine A1 receptor in rat cerebral cortical membranes after 120 mins
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 968.02, ALogP 3.58, HBA 16, HBD 10, PSA 291.64, QED 0.05
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: NBSYYLNUNTVGPG-WCDBERHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]ADAC from adenosine A1 receptor in rat cerebral cortical membranes after 120 mins
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 739.71, ALogP 1.58, HBA 17, HBD 7, PSA 277.84, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: NVXYFOZDDNUFQP-AGGZIRAGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 594.74, ALogP 3.13, HBA 10, HBD 3, PSA 143.37, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: HGGBYEHYTYZPQS-SSFWPFINSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 608.77, ALogP 3.52, HBA 10, HBD 3, PSA 143.37, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: KNRSFVWCPNVINE-GMQMBVSESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 636.82, ALogP 4.3, HBA 10, HBD 3, PSA 143.37, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: SZFIADCESWNCDQ-PASRKNOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to adenosine A3 receptor in rat testicular membranes
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 664.88, ALogP 5.08, HBA 10, HBD 3, PSA 143.37, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: HTHMELJUQYDPKF-PPMKIKMNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 692.93, ALogP 5.86, HBA 10, HBD 3, PSA 143.37, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: VNOHZWHFMFBFDA-CHKQUVACSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 720.98, ALogP 6.64, HBA 10, HBD 3, PSA 143.37, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AYDQZOJLBAJBEG-XYIJYTLJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 710.9, ALogP 3.7, HBA 12, HBD 5, PSA 183.83, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AGHBSDMIMVOTOO-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in human striatal membranes
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 514.46, ALogP -0.45, HBA 15, HBD 5, PSA 228.51, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SUIHHSFSJCVDHT-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in human striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.51, ALogP 0.33, HBA 15, HBD 5, PSA 228.51, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JEXFNNUDLKOIMC-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in human striatal membranes
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 570.57, ALogP 1.11, HBA 15, HBD 5, PSA 228.51, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XAZHRVUTEATTIV-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in human striatal membranes
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 598.62, ALogP 1.89, HBA 15, HBD 5, PSA 228.51, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZRVXKIGWMZOKNP-NLJXWPIHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in human striatal membranes
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 626.67, ALogP 2.67, HBA 15, HBD 5, PSA 228.51, QED 0.06
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccc(F)cc2)c2cscc2c(=O)n1C
InChIKey: IGZKHHOXFSBWRT-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 475.37, ALogP 5.99, HBA 4, HBD 0, PSA 42.31, QED 0.36
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: BMQBTHWVNBJSPS-NQLNTKRDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 399.62, ALogP 7.12, HBA 2, HBD 1, PSA 38.33, QED 0.22
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: VCMMYRWIEZCYDK-PDBXOOCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 expressed in CHO-K1 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 43960 nM (pChEMBL 4.360000133514404)
Descriptors: MW 367.58, ALogP 6.89, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: XKHCEDYSKNATME-YSTUJMKBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 expressed in CHO-K1 cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.6, ALogP 6.9, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCNC(=O)OCc1cccnc1
InChIKey: OQYCMOCYWBHSFE-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Irreversible inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 60 mins before substrate addition by fluorescence assay
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.6, ALogP 6.96, HBA 3, HBD 1, PSA 51.22, QED 0.23
Compound (SMILES): O=C(c1ccccc1)c1ccn(-c2cnn(O)c2)c1
InChIKey: LKQPKNURDGZJFO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 253.26, ALogP 2.14, HBA 5, HBD 1, PSA 60.05, QED 0.57
Compound (SMILES): COc1ccc(C(=O)c2ccn(-c3cnn(O)c3)c2)cc1
InChIKey: WFVQOYQVHDYDDF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.29, ALogP 2.15, HBA 6, HBD 1, PSA 69.28, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1ccn(-c2cnn(O)c2)c1
InChIKey: NFYILIDLVAQPNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 329.36, ALogP 3.81, HBA 5, HBD 1, PSA 60.05, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1cccn1-c1cnn(O)c1
InChIKey: HCSVAUFBMGWAEP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 2.14, HBA 5, HBD 1, PSA 60.05, QED 0.57
Compound (SMILES): COc1ccc(C(=O)c2cccn2-c2cnn(O)c2)cc1
InChIKey: VYNLJRDBKHRAEM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 15126 nM (pChEMBL 4.820000171661377)
Descriptors: MW 283.29, ALogP 2.15, HBA 6, HBD 1, PSA 69.28, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1cccn1-c1cnn(O)c1
InChIKey: NMBGJSKDLRUJKV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 9808 nM (pChEMBL 5.010000228881836)
Descriptors: MW 329.36, ALogP 3.81, HBA 5, HBD 1, PSA 60.05, QED 0.46
Compound (SMILES): COc1ccc(C(=O)c2cccn2CC(=O)O)cc1
InChIKey: BFWMHHBFLDTUTP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 4573 nM (pChEMBL 5.340000152587891)
Descriptors: MW 259.26, ALogP 1.81, HBA 4, HBD 1, PSA 68.53, QED 0.83
Compound (SMILES): O=C(O)Cn1cccc1C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BHGADYQNGVDASH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 7002 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.33, ALogP 3.47, HBA 3, HBD 1, PSA 59.3, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HOSVFPNCDYNYJQ-XWMTWEDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis relative to control
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 783.63
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YJBAYXSDBZXYFO-HDNARQLNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as Gi-mediated inhibition of forskolin-stimulated SPAP secretion incubated for 10 mins prior to forskolin challenge measured after 5 hrs by spectrophotometry
Measurement: IC50 = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 797.65
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JVRUTRKAZDDIER-QMHNBFRLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis relative to control
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 811.68
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MCVCRIWMUXLXDM-SDHVWJJFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cells coexpressing cAMP response element assessed as inhibition of agonist-induced response by SPAP reporter gene assay in presence of forskolin
Measurement: Kd = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 867.79
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HAICCPUFDLWAMK-RJRPRDJMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cells coexpressing cAMP response element assessed as inhibition of agonist-induced response by SPAP reporter gene assay in presence of forskolin
Measurement: Kd = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 909.87
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCOCCOCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RWBVODUGENEOTJ-CFOGERSUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as Gi-mediated inhibition of forskolin-stimulated SPAP secretion incubated for 10 mins prior to forskolin challenge measured after 5 hrs by spectrophotometry
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 871.73
Compound (SMILES): CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc(C5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)O)c4)cc3)=NC2N(CCC)C1=O
InChIKey: FTVIMBKQMLFHHU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]ADAC from adenosine A1 receptor in rat cerebral cortical membranes after 120 mins
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 821.91, ALogP 3.86, HBA 11, HBD 6, PSA 211.23, QED 0.1
Compound (SMILES): CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=O)NCC(=O)NCC(=O)NCC(=S)c4ccc(C5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)O)c4)cc3)=NC2N(CCC)C1=O
InChIKey: HDSSAWNNGHWUGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]ADAC from adenosine A1 receptor in rat cerebral cortical membranes after 120 mins
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 978.05, ALogP 1.83, HBA 14, HBD 8, PSA 286.5, QED 0.05
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
InChIKey: KISAJDBDJSTRDP-LFIBNONCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Kd = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 973.91
Compound (SMILES): N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCCC(=O)Nc5nc6ccc(Cl)cc6c6nc(-c7ccco7)nn56)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: OWAPJDQJQMNRHK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor expressed in CHO cells by flow cytometric analysis
Measurement: Kd = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1038.48
Compound (SMILES): Cn1cc2c(nc(NNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: XPLLPUWZQGCFTF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 661.66, ALogP 4.15, HBA 13, HBD 5, PSA 193.96, QED 0.13
Compound (SMILES): Cn1cc2c(nc(NCCCNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: SAJUEXZOKWRIGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 703.74, ALogP 4.63, HBA 13, HBD 5, PSA 193.96, QED 0.1
Compound (SMILES): Cn1cc2c(nc(NCCCCNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: INPOPWSUUIWRAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 717.77, ALogP 5.02, HBA 13, HBD 5, PSA 193.96, QED 0.09