lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: SNEMRJZDOOLWPZ-LNIOHWKMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1856.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: QBPUPEUBMHTUDK-QGCUPYRHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1920.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BINHUIMAVHQSOM-QPGYUNECSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1495.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: JGBGNKDRAKSUHZ-QGCUPYRHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1919.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: LKIXKBAXFLOUEW-NVTOBUBFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1919.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: XPWIQGFRIVVHRC-PRBNVRAZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1989.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CNC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BEGFBZSFSWOZDK-UVBMYVOISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1961.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: JMNUTDPHHUFMOG-YCWAFEIYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1947.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: ZZWLTZIHMIAAFS-JLBOBACQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1997.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: QSMNQYOEIKDHHC-OEJFCFSPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 2024.36
Compound (SMILES): O=C(N1CCC2(c3c[nH]c4ncccc34)CC12)C1(c2ccc(F)cc2)CC1
InChIKey: VVJOKHURAIJLBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Enzyme Assay: The 11-β-HSD-1 enzyme assay was carried out in 96 well microtiter plates in a total volume of 100 μl containing 30 mM Hepes buffer, pH 7.4 with 1 mM EDTA, substrate mixture cortisone/NADPH (200 nM/200 μM), G-6-P (1 mM) and inhibitors in serial dilutions. Reactions were initiated by addition of 10 μl 11-β-HSD-1 (3 μg) from E. coli, either as microsome fractions from rat and mice liver (2.5 μg). Following mixing, the plates were shaken for 150 minutes at 37° C. The reactions were terminated with 10 μl Acid-18beta glycyrrhetinic stop solution. Determinations of cortisol levels in 11-β-HSD-1 preparations were monitored by HTRF (HTRF cortisol assay from Cis bio international).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.42, ALogP 3.68, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): O=C(N1CC2CC2(c2c[nH]c3ncccc23)C1)C1(c2ccc(F)cc2)CC1
InChIKey: NVEWYSISVYQERO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Enzyme Assay: The 11-β-HSD-1 enzyme assay was carried out in 96 well microtiter plates in a total volume of 100 μl containing 30 mM Hepes buffer, pH 7.4 with 1 mM EDTA, substrate mixture cortisone/NADPH (200 nM/200 μM), G-6-P (1 mM) and inhibitors in serial dilutions. Reactions were initiated by addition of 10 μl 11-β-HSD-1 (3 μg) from E. coli, either as microsome fractions from rat and mice liver (2.5 μg). Following mixing, the plates were shaken for 150 minutes at 37° C. The reactions were terminated with 10 μl Acid-18beta glycyrrhetinic stop solution. Determinations of cortisol levels in 11-β-HSD-1 preparations were monitored by HTRF (HTRF cortisol assay from Cis bio international).
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.42, ALogP 3.53, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): CN(c1ccc(C(O)(C#CC(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: JVONGVKVZXBCEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.36, ALogP 3.83, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CN(c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: DHNCBPDODFIQEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.46, ALogP 4.31, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C#Cc2ccc(F)cc2)C(F)(F)F)cc1
InChIKey: YLVSOZLTAZECTH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.45, ALogP 5.38, HBA 3, HBD 1, PSA 57.61, QED 0.36
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: AMTGRPHGLMMWGU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 487.54, ALogP 5.34, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#CC(C)(C)C)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: QZQJBNAIIAODJP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.55, ALogP 5.34, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#CCc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: JNRNFUXCVBFFDO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.57, ALogP 5.53, HBA 3, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#CC2=CCCCC2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: NNEYGSCCUBHPHI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.58, ALogP 5.79, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccccn2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: HMBODJGXCWBXQN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.53, ALogP 4.73, HBA 4, HBD 1, PSA 70.5, QED 0.51
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccnc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: YMCZPIAWBPMWLT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.53, ALogP 4.73, HBA 4, HBD 1, PSA 70.5, QED 0.51
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cncn2C)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: WIPLZYJMGYWIBT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.54, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.53
Compound (SMILES): Cc1noc(C)c1C#CC(O)(c1ccc(N(CC(C)C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: GNIXZJMDDPSKAJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.55, ALogP 4.94, HBA 5, HBD 1, PSA 83.64, QED 0.48
Compound (SMILES): CCn1cc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cn1
InChIKey: PIRHVCWFGBWSLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.56, ALogP 4.56, HBA 5, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: UPBQKZKPZNVPRI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 512.55, ALogP 5.21, HBA 4, HBD 1, PSA 81.4, QED 0.46
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: OPWASPRJSUBIAP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 556.43, ALogP 6.65, HBA 3, HBD 1, PSA 57.61, QED 0.35
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(Cl)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: DFDDEXIVIDCBJU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547, ALogP 5.86, HBA 4, HBD 1, PSA 81.4, QED 0.39
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccc(C(F)(F)F)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IPVOYRALYXDGRZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.54, ALogP 6.36, HBA 3, HBD 1, PSA 57.61, QED 0.28
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(C(F)(F)F)cc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: FAEPYFWSINNSSR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.54, ALogP 6.36, HBA 3, HBD 1, PSA 57.61, QED 0.28
Compound (SMILES): COc1cccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)c1
InChIKey: WGCDCIPOZNKVON-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.57, ALogP 5.35, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): COc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: SPBPFJHZPFDYNQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.57, ALogP 5.35, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): CCOc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: GUGYXTSGMDPJSE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.6, ALogP 5.74, HBA 4, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: MCJFEKJJFCZAHM-ULZYBQICSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 2005.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BGQGGVJRXUWNNU-UVBMYVOISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 2092.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC(F)(F)F)[C@@H](O)[C@H]1O
InChIKey: YZDMWFGIVFREQG-QMWPFBOUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by Liquid scintillation analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 362.27, ALogP -1.29, HBA 9, HBD 4, PSA 148.41, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCl)[C@@H](O)[C@H]1O
InChIKey: IYUQGUBOYOOQQC-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the presence of 1 mM of GTP
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.74, ALogP -1.62, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccccc5C(N)=O)cc4)SC3=S)cc2)CC1
InChIKey: KLRBTXKTXZJLEQ-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1
InChIKey: CDSCWARZCDEAKD-RRAHZORUSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: LPYRYZSEMBYMFP-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): CN1CCN(CCCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: OVHBVEUVOCMYEV-IADYIPOJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 602.78, ALogP 5.39, HBA 8, HBD 1, PSA 88.34, QED 0.18
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCC5)cc4)C3=O)cc2)cc1
InChIKey: WUMAAYUBQASNEQ-OOAXWGSJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 559.71, ALogP 5.85, HBA 7, HBD 1, PSA 85.1, QED 0.19
Compound (SMILES): NC(=O)c1cccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCCC5)cc4)C3=O)cc2)c1
InChIKey: RCMNKVHGBTYZCC-RRAHZORUSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 573.74, ALogP 6.24, HBA 7, HBD 1, PSA 85.1, QED 0.17
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCCC5)cc4)C3=O)cc2)cc1
InChIKey: NXIXNDMLAZRLJI-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 573.74, ALogP 6.24, HBA 7, HBD 1, PSA 85.1, QED 0.17
Compound (SMILES): CCN(CC)CCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(C(N)=O)cc4)cc3)SC2=S)cc1
InChIKey: VAEBUOVUQWFZTP-XHPQRKPJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 547.7, ALogP 5.7, HBA 7, HBD 1, PSA 85.1, QED 0.24
Compound (SMILES): NC(=O)c1cccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCC5)cc4)C3=O)cc2)c1
InChIKey: CNYQVDPYIMFPCJ-DIBXZPPDSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 559.71, ALogP 5.85, HBA 7, HBD 1, PSA 85.1, QED 0.19
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(Cl)cc4)cc3)SC2=S)cc1
InChIKey: DCQQCXFLALOWFO-OOAXWGSJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 553.15, ALogP 7.65, HBA 6, HBD 0, PSA 42.01, QED 0.14
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4cccc(C(N)=O)c4)cc3)SC2=S)cc1
InChIKey: URJDPGIUJCSXNU-DIBXZPPDSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 561.73, ALogP 6.09, HBA 7, HBD 1, PSA 85.1, QED 0.16
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(C(N)=O)cc4)cc3)SC2=S)cc1
InChIKey: KMSNWPLEJPDUJH-OOAXWGSJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 561.73, ALogP 6.09, HBA 7, HBD 1, PSA 85.1, QED 0.16
Compound (SMILES): Cc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: HOKWHENHZPOIMO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.57, ALogP 5.65, HBA 3, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): CCCCc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: XKVLTCFSICEGEB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.65, ALogP 6.68, HBA 3, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(F)cc2F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: YDKXCKPEVZQWEP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 523.52, ALogP 5.62, HBA 3, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1C#CC(O)(c1ccc(N(CC(C)C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: NGVQTVNPIHWYMH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 546.57, ALogP 5.56, HBA 5, HBD 1, PSA 100.75, QED 0.24
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccc(C#N)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: DQABSMGHWUOXTB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.55, ALogP 5.21, HBA 4, HBD 1, PSA 81.4, QED 0.46
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(C#N)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: WURQNCCSOKMJQO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.56, ALogP 5.08, HBA 5, HBD 1, PSA 105.19, QED 0.44
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccc(S(C)(=O)=O)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: WAORBOVWEZBARO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 565.64, ALogP 4.74, HBA 5, HBD 1, PSA 91.75, QED 0.42
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccc(S(C)(=O)=O)c2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: WYHNSMFWOKJJLK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 590.64, ALogP 4.61, HBA 6, HBD 1, PSA 115.54, QED 0.4
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: SVEVEXKUDJROGZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 565.64, ALogP 4.74, HBA 5, HBD 1, PSA 91.75, QED 0.42
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: MFQZKIZCIAGJJR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 590.64, ALogP 4.61, HBA 6, HBD 1, PSA 115.54, QED 0.4
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: SDOPOZOIFATKAJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.62, ALogP 5.5, HBA 6, HBD 1, PSA 115.54, QED 0.27
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: WFJUHKZIXXAQEK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.72, ALogP 6.04, HBA 6, HBD 1, PSA 115.54, QED 0.23
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccc(C(=O)O)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: JZDDMLSUAKIVJW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.55, ALogP 5.04, HBA 4, HBD 2, PSA 94.91, QED 0.42
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(C(=O)O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: BDTIEODGWNQJHA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 556.56, ALogP 4.91, HBA 5, HBD 2, PSA 118.7, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(N(CC(F)(F)F)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: KWVKCBHTUNENFK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 591.55, ALogP 4.65, HBA 5, HBD 1, PSA 91.75, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(N(CCC(F)(F)F)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: ABXFBIHMTMSADH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 605.58, ALogP 5.04, HBA 5, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): CC(C)(C)CN(c1ccc(C(O)(C#Cc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: ZATNJKHDTLHDQN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 579.66, ALogP 5.13, HBA 5, HBD 1, PSA 91.75, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(N(CC3CC3)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: NMMZNDAQGGNURI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 563.62, ALogP 4.5, HBA 5, HBD 1, PSA 91.75, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(N(CC3CCC3)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: AQIOHOLALGMEGV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 577.65, ALogP 4.89, HBA 5, HBD 1, PSA 91.75, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(N(CC3CCCC3)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: RXPXFGQFOCMGBP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta ligand binding domain expressed in HEK293 cells coexpressing GAL4 assessed as decrease in [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide-induced activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 591.67, ALogP 5.28, HBA 5, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3ccccn3)n2)c(Cl)c1
InChIKey: UFKYESYAQAUVNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38alpha
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 451.98, ALogP 6.2, HBA 7, HBD 1, PSA 72.82, QED 0.36
Compound (SMILES): CCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3ccccc3F)n2)c(Cl)c1
InChIKey: HWYBNQHAKKZVDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38alpha
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 468.99, ALogP 6.95, HBA 6, HBD 1, PSA 59.93, QED 0.32
Compound (SMILES): CCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3cnccn3)n2)c(Cl)c1
InChIKey: QKLYMIBONIYYAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38alpha
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.97, ALogP 5.6, HBA 8, HBD 1, PSA 85.71, QED 0.39
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(O)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: HGEMEBXHIFACIK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 424.92, ALogP 4.91, HBA 8, HBD 2, PSA 96.71, QED 0.45
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: APWWGLHVZKSZOE-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 438.94, ALogP 5.21, HBA 8, HBD 1, PSA 85.71, QED 0.42
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3cnc(NCCC)s3)nc(-c3cnccn3)n2)c(Cl)c1
InChIKey: XLVDNAJPINHYSI-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 1545 nM (pChEMBL 5.809999942779541)
Descriptors: MW 495.05, ALogP 6.77, HBA 8, HBD 1, PSA 85.71, QED 0.23
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: QWETWPHULIMRMN-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 495.05, ALogP 6.77, HBA 8, HBD 1, PSA 85.71, QED 0.26
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC4CCCC4)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: SOHUUAAKBLRJIV-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 493.04, ALogP 6.52, HBA 8, HBD 1, PSA 85.71, QED 0.3
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: VVKQZMUJMLYYGY-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.39, ALogP 5.86, HBA 8, HBD 1, PSA 85.71, QED 0.36
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OCCC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: XCZSICUSGXTGKT-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 501.44, ALogP 6.64, HBA 8, HBD 1, PSA 85.71, QED 0.28
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OC4CCCC4)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: BOOBTTZFNINJRN-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 527.48, ALogP 7.17, HBA 8, HBD 1, PSA 85.71, QED 0.26
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OC(CC)CC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: QPSPUIQBHBHIQQ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 529.5, ALogP 7.42, HBA 8, HBD 1, PSA 85.71, QED 0.23
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: BQIFRQYAMVYLOP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 1222 nM (pChEMBL 5.909999847412109)
Descriptors: MW 474.63, ALogP 6.42, HBA 8, HBD 1, PSA 85.71, QED 0.28
Compound (SMILES): CCCNc1ncc(-c2cc(-c3cc(OC)ccc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: MVJBIZDRJOFXBG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.94, ALogP 5.21, HBA 8, HBD 1, PSA 85.71, QED 0.42
Compound (SMILES): CCCNc1ncc(-c2cc(-c3cc(OCCC)ccc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: RJDOGMOZKFERKX-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467, ALogP 5.99, HBA 8, HBD 1, PSA 85.71, QED 0.32
Compound (SMILES): CCCNc1ncc(-c2cc(-c3cc(OCCC4CCCCC4)ccc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: BVUPEIDHNYSDAC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 535.12, ALogP 7.55, HBA 8, HBD 1, PSA 85.71, QED 0.22
Compound (SMILES): CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(=O)OC)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: UNMJHZVVYMTJHP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 504.62, ALogP 6.09, HBA 9, HBD 1, PSA 112.01, QED 0.31
Compound (SMILES): NCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JLQSFLXHRJZVNM-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by Liquid scintillation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP -2.51, HBA 10, HBD 5, PSA 174.43, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
InChIKey: CGYRWWMWNACLSU-AEISUSGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the presence of 1 mM of GTP
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 334.34, ALogP -1.3, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCC2)[C@@H](O)[C@H]1O
InChIKey: ISNMLOJARGEFLK-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the absence of GTP
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 348.36, ALogP -0.91, HBA 9, HBD 4, PSA 148.41, QED 0.56
Compound (SMILES): CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(C)=O)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: FFDIPAAUHNHALW-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 488.62, ALogP 5.87, HBA 8, HBD 1, PSA 102.78, QED 0.33
Compound (SMILES): CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(=O)C(C)C)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: WTRAMLNUHRBZEC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 516.67, ALogP 6.5, HBA 8, HBD 1, PSA 102.78, QED 0.27
Compound (SMILES): CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(=O)NC)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: RYXLLTGGHCFCFK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 503.63, ALogP 5.66, HBA 8, HBD 2, PSA 114.81, QED 0.32