lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC1OCCn2c1cc1cc(OCc3ccc(OC(CF)CF)c(Cl)c3)ccc12
InChIKey: UBFSSVINRBUTSJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 465.88, ALogP 5.11, HBA 5, HBD 1, PSA 69.92, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CCOC2CC(=O)O)cc1C(F)(F)F
InChIKey: OYVQAGMNSWQFQP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 497.9, ALogP 6.23, HBA 5, HBD 1, PSA 69.92, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CCOC2CC(=O)O)cc1C#N
InChIKey: HYVXPPQYQSOILH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 454.91, ALogP 5.08, HBA 6, HBD 1, PSA 93.71, QED 0.53
Compound (SMILES): O=C(O)CC1OCCn2c1c(Cl)c1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: JOZNBTAMWQQWLF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 507.94, ALogP 7.1, HBA 4, HBD 1, PSA 60.69, QED 0.39
Compound (SMILES): CC(C)Cc1ccc(COc2ccc3c(c2)cc2n3CCNC2CC(=O)O)cc1C(F)(F)F
InChIKey: VCRJAWFXKAHYAP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 460.5, ALogP 5.56, HBA 4, HBD 2, PSA 63.49, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCNC2CC(=O)O)cc1C(F)(F)F
InChIKey: DBBBVHUSWWCFQD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 462.47, ALogP 5.15, HBA 5, HBD 2, PSA 72.72, QED 0.51
Compound (SMILES): CN1CCn2c(c(Cl)c3cc(OCc4cc(C#N)cc(OC(F)(F)F)c4)ccc32)C1CC(=O)O
InChIKey: KTMUNOPAKWSHSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 493.87, ALogP 5.11, HBA 6, HBD 1, PSA 87.72, QED 0.51
Compound (SMILES): CN1CCn2c(c(Cl)c3cc(OCc4ccc(C5CCCC5)c(C(F)(F)F)c4)ccc32)C1CC(=O)O
InChIKey: CWBBZGIORLKODE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 520.98, ALogP 7.01, HBA 4, HBD 1, PSA 54.7, QED 0.38
Compound (SMILES): CCOC(=O)CCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIKey: RGYXCBXEKVLBLO-CPNJWEJPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.47, ALogP 2.55, HBA 5, HBD 2, PSA 85.94, QED 0.22
Compound (SMILES): CC(=O)Oc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIKey: QHVDCYMDKSTXFX-OQLLNIDSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 279.37, ALogP 1.75, HBA 4, HBD 2, PSA 76.71, QED 0.28
Compound (SMILES): C/C(CCc1ccc(OC(=O)C(C)C)cc1)=N\NC(N)=S
InChIKey: WGLKQBUCXLKZSC-GZTJUZNOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 307.42, ALogP 2.39, HBA 4, HBD 2, PSA 76.71, QED 0.28
Compound (SMILES): C/C(CCc1ccc(OC(=O)c2ccccc2)cc1)=N\NC(N)=S
InChIKey: MTZHHTFDRTWZOI-DEDYPNTBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 341.44, ALogP 3.05, HBA 4, HBD 2, PSA 76.71, QED 0.28
Compound (SMILES): C/C(CCc1ccc(OCC(=O)O)cc1)=N\NC(N)=S
InChIKey: HZTMSYZRLAHHIO-OQLLNIDSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 295.36, ALogP 1.29, HBA 4, HBD 3, PSA 96.94, QED 0.4
Compound (SMILES): C/C(CCc1ccc(OCCCC(=O)O)cc1)=N\NC(N)=S
InChIKey: DZVZWBOFFQMOKO-GZTJUZNOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 323.42, ALogP 2.07, HBA 4, HBD 3, PSA 96.94, QED 0.28
Compound (SMILES): C/C(Cc1ccc(O)cc1)=N\NC(N)=S
InChIKey: KKXXFLHHPWQIEX-KPKJPENVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 223.3, ALogP 1.14, HBA 3, HBD 3, PSA 70.64, QED 0.41
Compound (SMILES): CCCCCOc1ccc(C/C(C)=N/NC(N)=S)cc1
InChIKey: XZGDIOLLQLFREH-SFQUDFHCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 293.44, ALogP 3.01, HBA 3, HBD 2, PSA 59.64, QED 0.33
Compound (SMILES): C/C(Cc1ccc(OCc2ccccc2)cc1)=N\NC(N)=S
InChIKey: NWVJBUGMUYRZEE-CPNJWEJPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 313.43, ALogP 3.02, HBA 3, HBD 2, PSA 59.64, QED 0.49
Compound (SMILES): CCOC(=O)CCCOc1ccc(C/C(C)=N/NC(N)=S)cc1
InChIKey: AECYZNZNNMPZLK-LDADJPATSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 337.45, ALogP 2.16, HBA 5, HBD 2, PSA 85.94, QED 0.24
Compound (SMILES): COc1cc(/C=C2\NC(=S)NC2=O)ccc1OC(C)=O
InChIKey: IQXKQUBTXQWMTF-UITAMQMPSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length wild-type cystathionine beta-synthase (unknown origin) assessed as inhibition of H2S production by fluorescence assay in presence of S-adenosylmethionine
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 292.32, ALogP 0.97, HBA 5, HBD 2, PSA 76.66, QED 0.37
Compound (SMILES): COc1cc(/C=C2\N=C(SC)N(C)C2=O)ccc1O
InChIKey: JVOAUGFKAWZYFV-TWGQIWQCSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length wild-type cystathionine beta-synthase (unknown origin) assessed as inhibition of H2S production by fluorescence assay in presence of S-adenosylmethionine
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 278.33, ALogP 1.93, HBA 5, HBD 1, PSA 62.13, QED 0.84
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1ccccc1
InChIKey: HFVANGZKKLPTDI-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 462.51, ALogP 3.86, HBA 8, HBD 2, PSA 134.65, QED 0.46
Compound (SMILES): COc1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: QLGKYVWPTGEGNH-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.44, ALogP 4.47, HBA 7, HBD 2, PSA 109.74, QED 0.5
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(O)c1-c1ccccc1
InChIKey: HWQSOMYONXCKSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 400.42, ALogP 4.16, HBA 7, HBD 3, PSA 120.74, QED 0.47
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c([S+]([O-])CCO)c1-c1ccccc1
InChIKey: JWSCZYMLLWBUPY-NMFPIUAVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 476.54, ALogP 3.56, HBA 8, HBD 3, PSA 143.8, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccc1
InChIKey: FSLANARNWJMVIB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.43, ALogP 4.33, HBA 7, HBD 2, PSA 124.3, QED 0.51
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCO)c1-c1ccccc1
InChIKey: CLPVNBHEDIICDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 443.49, ALogP 3.86, HBA 8, HBD 4, PSA 132.77, QED 0.34
Compound (SMILES): COCCNc1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: INYPLABHSCEPJW-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 457.51, ALogP 4.52, HBA 8, HBD 3, PSA 121.77, QED 0.33
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCN(C)C)c1-c1ccccc1
InChIKey: PNMDXWGDOWDIEW-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 470.56, ALogP 4.43, HBA 8, HBD 3, PSA 115.78, QED 0.35
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2cc1-c1ccccn1
InChIKey: ZJFRHIYVCNDELB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 385.41, ALogP 3.85, HBA 7, HBD 2, PSA 113.4, QED 0.55
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(Cl)c1-c1ccccn1
InChIKey: MAOHFSJHSQPOIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 419.85, ALogP 4.51, HBA 7, HBD 2, PSA 113.4, QED 0.5
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N(C)C)c1-c1ccccn1
InChIKey: KCSHVKMBJVGPAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 428.48, ALogP 3.92, HBA 8, HBD 2, PSA 116.64, QED 0.49
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CC(O)C2)c1-c1ccccn1
InChIKey: YNAOPYZDLMBFOU-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.49, ALogP 3.03, HBA 9, HBD 3, PSA 136.87, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CCOCC2)c1-c1ccccn1
InChIKey: SDKFQQGWZJBBHR-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 470.51, ALogP 3.69, HBA 9, HBD 2, PSA 125.87, QED 0.45
Compound (SMILES): COCc1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: RQESIDXKZMPXML-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 429.46, ALogP 4, HBA 8, HBD 2, PSA 122.63, QED 0.47
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccn1
InChIKey: MWBABUBJXYMUNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 410.42, ALogP 3.72, HBA 8, HBD 2, PSA 137.19, QED 0.52
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1
InChIKey: OVNJQHQYLGJGEB-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.49, ALogP 4.91, HBA 8, HBD 2, PSA 126.29, QED 0.38
Compound (SMILES): Cc1cccnc1-c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: VXJBGHCGMXIXTO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.52, ALogP 5.22, HBA 8, HBD 2, PSA 126.29, QED 0.35
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)CSC1=O
InChIKey: RLPKTOXVEGWOGJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at Gal4-tagged LXRalpha (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 485.52, ALogP 5.57, HBA 6, HBD 0, PSA 76.82, QED 0.32
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)CN(C)C1=O
InChIKey: KANFQBHREKEGNX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at Gal4-tagged LXRalpha (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.5, ALogP 4.77, HBA 5, HBD 0, PSA 80.06, QED 0.28
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)CCC1=O
InChIKey: VYIFDGKVLJBZMT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.48, ALogP 5.02, HBA 5, HBD 0, PSA 76.82, QED 0.28
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1CCOC1=O
InChIKey: CLTFJECANIYRTE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 455.47, ALogP 5.33, HBA 5, HBD 0, PSA 68.98, QED 0.36
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)C(C)N(C)C1=O
InChIKey: IGHPSJPFOMUIQM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at Gal4-tagged LXRalpha (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 496.53, ALogP 5.16, HBA 5, HBD 0, PSA 80.06, QED 0.26
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)N(C)C(C)(C)C1=O
InChIKey: UWKFONJSQSWJAL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at Gal4-tagged LXRalpha (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 510.55, ALogP 5.55, HBA 5, HBD 0, PSA 80.06, QED 0.24
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)NC(C)C1=O
InChIKey: HYQWNQWOJIFRRP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at Gal4-tagged LXRalpha (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 482.5, ALogP 4.82, HBA 5, HBD 1, PSA 88.85, QED 0.3
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)NC(C)(c2ccccc2)C1=O
InChIKey: AJXCWDWFPSMPLC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 558.6, ALogP 6.34, HBA 5, HBD 1, PSA 88.85, QED 0.17
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(C)cc2)C1=O
InChIKey: GUPLTNNIGRFWDD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 572.62, ALogP 6.65, HBA 5, HBD 1, PSA 88.85, QED 0.16
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OC)cc2)C1=O
InChIKey: NKVYSNNVQZTVMZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 588.62, ALogP 6.35, HBA 6, HBD 1, PSA 98.08, QED 0.15
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O
InChIKey: PWPAZGUJZWHURL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 602.61, ALogP 6.07, HBA 7, HBD 1, PSA 107.31, QED 0.16
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: JJPMMOQSPNZDRD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 603.59, ALogP 6.25, HBA 7, HBD 1, PSA 131.99, QED 0.09
Compound (SMILES): CCCc1c(OCCCCN2C(=O)CN(C)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIKey: HLKCEDIORRRUOI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.42, ALogP 3.82, HBA 5, HBD 0, PSA 80.06, QED 0.35
Compound (SMILES): CCCc1c(OCCCCN2C(=O)N(C)C(C)(C)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIKey: AIPZKNVPWAZNKM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.47, ALogP 4.6, HBA 5, HBD 0, PSA 80.06, QED 0.32
Compound (SMILES): CCCc1c(OCCCCN2C(=O)NC(C)(c3ccccc3)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIKey: LOBXHRNVZRMZTO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 516.52, ALogP 5.39, HBA 5, HBD 1, PSA 88.85, QED 0.23
Compound (SMILES): CCCc1c(OCCCCN2C(=O)NC(C)(c3ccc(OC)cc3)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIKey: ABUHBGNGKQNACH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 546.54, ALogP 5.4, HBA 6, HBD 1, PSA 98.08, QED 0.21
Compound (SMILES): CCCc1c(OCCCCN2C(=O)NC(C)(c3ccc(OC)c(OC)c3)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIKey: WJDHPHKPELPXKW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 576.57, ALogP 5.41, HBA 7, HBD 1, PSA 107.31, QED 0.18
Compound (SMILES): CCCc1c(OCCCCN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIKey: LTOQZEOGGXZELX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 560.53, ALogP 5.12, HBA 7, HBD 1, PSA 107.31, QED 0.22
Compound (SMILES): CCCc1c(OCCCN2C(=O)CSC2=O)ccc2c(C(F)(F)F)noc12
InChIKey: YJVYOKPEHRXKEJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at Gal4-tagged LXRalpha (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.39, ALogP 4.26, HBA 6, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): Cc1c2c(n3c1CCOc1cc(C(N)=O)ccc1-3)CC(C)(C)CC2=O
InChIKey: CXFXSTHDYJQJAP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 338.41, ALogP 2.97, HBA 4, HBD 1, PSA 74.32, QED 0.87
Compound (SMILES): CCCC1Cc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc2O1)CC(C)(C)CC3=O
InChIKey: TXWPKOAVOIYSHT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 414.93, ALogP 4.8, HBA 4, HBD 1, PSA 74.32, QED 0.78
Compound (SMILES): Cc1c2c(n3c1CC(C)Oc1cc(C(N)=O)ccc1-3)CC(C)(C)CC2=O
InChIKey: AHEANBICJFPUJQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.43, ALogP 3.36, HBA 4, HBD 1, PSA 74.32, QED 0.86
Compound (SMILES): Cc1c2c(n3c1CCOc1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O
InChIKey: OAURDSXLNBKZDU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.85, ALogP 3.63, HBA 4, HBD 1, PSA 74.32, QED 0.83
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccccc3)nc2N(C)C)sc2c1CCCC2
InChIKey: CXMVMWOAQBDGKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 470.62, ALogP 5.32, HBA 8, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2C)sc2c1CCCC2
InChIKey: NOZMIGMIAJRIDQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.61, ALogP 5.87, HBA 7, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
InChIKey: AUUOKZGVLJVWKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.7, ALogP 7.54, HBA 7, HBD 2, PSA 80.32, QED 0.24
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(OC)cc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
InChIKey: IARLXKSRRREKCI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 547.7, ALogP 7.24, HBA 8, HBD 2, PSA 89.55, QED 0.23
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccccc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
InChIKey: DRBVIQVDWIPGLR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 517.68, ALogP 7.23, HBA 7, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2N(C)C)sc2c1CCCC2
InChIKey: UPSIRQTVGYTHEF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 484.65, ALogP 5.63, HBA 8, HBD 2, PSA 83.56, QED 0.42
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(NOC(C)=O)nc2N(C)C)sc2c1CCCC2
InChIKey: KTCOEYUYZKSGIQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 452.56, ALogP 3.47, HBA 10, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CN(C)c1nc(Nc2ccccc2)sc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: FCTOTFLVHVXGMI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.57, ALogP 5.02, HBA 7, HBD 2, PSA 81.05, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(N(C)C)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: HNJQGTQYLKHULB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 437.59, ALogP 5.33, HBA 7, HBD 2, PSA 81.05, QED 0.56
Compound (SMILES): Cc1ccc(Nc2nc(N(C)C)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)s2)cc1
InChIKey: MEMQHGHFQKPZOS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 455.61, ALogP 4.55, HBA 7, HBD 3, PSA 100.35, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccccc3)sc2C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: LNDGSFJHLKTPJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 488.64, ALogP 6.15, HBA 6, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: GJFKAFOYEBYJPS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.65, ALogP 7.23, HBA 6, HBD 2, PSA 77.81, QED 0.31
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C)cc3)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: BYGFFIKKTIKOJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.65, ALogP 6.94, HBA 7, HBD 2, PSA 87.04, QED 0.3
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C)cc3)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)s2)cc1
InChIKey: SWPZWSZSXBPZBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.66, ALogP 6.16, HBA 7, HBD 3, PSA 106.34, QED 0.27
Compound (SMILES): Cc1ccc(Nc2nc(C)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: RDCBVRBAGNXMMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.55, ALogP 5.57, HBA 6, HBD 2, PSA 77.81, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(OC)cc3)nc2N(C)C)sc(C(=O)OC)c1C
InChIKey: AOKQKJLVGCXOFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 518.62, ALogP 4.55, HBA 11, HBD 2, PSA 119.09, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2C)sc(C(=O)OC)c1C
InChIKey: ZBWOLBZUALFVNT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.58, ALogP 5.09, HBA 9, HBD 2, PSA 106.62, QED 0.46
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2N(C)C)sc(C(=O)OC)c1C
InChIKey: FCBHDSLDRNWTJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 502.62, ALogP 4.85, HBA 10, HBD 2, PSA 109.86, QED 0.42
Compound (SMILES): COc1ccc(OC)c(-c2ccc(NC(=O)c3ccncc3F)cc2)c1
InChIKey: GFEIWXNLDKUWIK-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.37, ALogP 4.16, HBA 4, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc2[nH]c(-c3c(F)cccc3Cl)cc2c1
InChIKey: LSFUYJPMJGSAKZ-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as inhibition of channel-mediated calcium current by electrophysiology assay in presence of 10 mM EGTA
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 394.76, ALogP 5.44, HBA 3, HBD 1, PSA 46.5, QED 0.46
Compound (SMILES): COc1cc(C)c(-c2cnc3[nH]c(-c4c(F)cccc4Cl)cc3c2)cn1
InChIKey: LKTNVFPJFKZIFM-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as inhibition of channel-mediated calcium current by electrophysiology assay in presence of 10 mM EGTA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 367.81, ALogP 5.4, HBA 3, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): COc1cc(OC)c(-c2cnc3[nH]c(-c4c(F)cccc4Cl)cc3c2)cn1
InChIKey: LGHQYQBHWZQKIB-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as inhibition of channel-mediated calcium current by electrophysiology assay in presence of 10 mM EGTA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.81, ALogP 5.1, HBA 4, HBD 1, PSA 60.03, QED 0.53
Compound (SMILES): O=C(NC(CO)c1ccc2ccccc2c1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZSCFETLRKPSUJK-MCOCGALXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 331.42, ALogP 3.79, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)cc2)cc1
InChIKey: FTJGKCRCBGQPIG-ACRUOGEOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 377.51, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: NXRNFNSEVHPWOH-JXFKEZNVSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.45, ALogP 3.67, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: WLNOCUMXGFHYHB-FIKGOQFSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 355.48, ALogP 4.06, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: GXJPLTPOMVKXAT-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.51, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2CCO2)cc1)c1ccccc1
InChIKey: UUOMXEMSTHLAMF-VBSNWNEZSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.43, ALogP 2.81, HBA 4, HBD 2, PSA 67.79, QED 0.76
Compound (SMILES): CO[C@@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: BRWPSTTYRIHGBA-FTRWYGJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 3.05, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): COCC(C)Oc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: GJLPLESHKCHSHK-LQGBDCMISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 3.05, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@H](C)c2ccccc2)cc1
InChIKey: GXJPLTPOMVKXAT-CZCIXBEGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.51, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: JRYLJLVWWQBUIH-KNFJIDDQSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.52, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)c2ccccc2)cc1
InChIKey: WFBXZWQTUSXOCC-FZCLLLDFSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 341.45, ALogP 3.97, HBA 3, HBD 2, PSA 58.56, QED 0.73
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)Cc2ccccc2)cc1
InChIKey: WKYNMPQSWSISJD-LFABVHOISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 3.89, HBA 3, HBD 2, PSA 58.56, QED 0.68
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)C(CO)c2ccccc2)cc1
InChIKey: VSLVWNLPPYDMFC-IVXJCAOYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 385.5, ALogP 3.43, HBA 4, HBD 3, PSA 78.79, QED 0.55
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](OC)c2ccccc2)cc1
InChIKey: WNZTYSXRFYQBCW-VNQANMTISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.5, ALogP 4.04, HBA 4, HBD 2, PSA 67.79, QED 0.61
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](NC)c2ccccc2)cc1
InChIKey: JLTAEUZQZRMWSH-VNQANMTISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.52, ALogP 3.61, HBA 4, HBD 3, PSA 70.59, QED 0.55
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)N(CC)Cc2ccccc2)cc1
InChIKey: VOMVMNHXCDLDMT-BVHINDKJSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.55, ALogP 4.77, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(C)(C)O)cc1
InChIKey: DTNWRNSQLZVGLW-HXCXSPQYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 397.56, ALogP 5.23, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FPSJEYDKDNQYJW-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 368.52, ALogP 4.42, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: HIRRPDKPLQSEIP-LZJVKYBRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 396.58, ALogP 5.02, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: WTGULUMCDDORRO-NKHIZBSDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.66, ALogP 4.71, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: GCJRVVAIMHFOAR-PAGQWHICSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 438.61, ALogP 4.79, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN2CCCC2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: BFUHIAUJINRVMX-PAGQWHICSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.61, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)c(C)c1
InChIKey: LKUYGWPUCZQCSW-ZJBJCVSYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.51, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)c(F)c1
InChIKey: BOUSYVRMDABSNL-QYWGDWMGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 373.47, ALogP 4.2, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)c(OC)c1
InChIKey: DOBDTYSXAJGHJQ-FIKGOQFSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.5, ALogP 4.07, HBA 4, HBD 2, PSA 67.79, QED 0.65