lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: GLWYAZGVFPQERJ-DHDCSXOGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 303.29, ALogP 2.47, HBA 5, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): CC(=O)c1c(C(=O)O)n(C)c2cc3c(cc12)OCO3
InChIKey: MSQYFBOARCZQJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 261.23, ALogP 1.81, HBA 5, HBD 1, PSA 77.76, QED 0.83
Compound (SMILES): COc1ccccc1/C(O)=C/C(=O)/C=C(\O)C(=O)O
InChIKey: VBMMVOBSMVNEDI-SQXCDDPUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 264.23, ALogP 1.69, HBA 5, HBD 3, PSA 104.06, QED 0.55
Compound (SMILES): COC(=O)/C(O)=C/C(=O)/C=C(\O)c1ccccc1OC
InChIKey: UQWSSOBMGXYYND-OXAWKVHCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.26, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.48
Compound (SMILES): CCn1cc(-c2cc(C(=O)O)n[nH]2)c2ccccc21
InChIKey: HAMGTRPEYUYOQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 255.28, ALogP 2.75, HBA 3, HBD 2, PSA 70.91, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)[nH]n1
InChIKey: UMBNLHISMDBAOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 317.35, ALogP 3.78, HBA 3, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): COC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)[nH]n1
InChIKey: UGSLTXDALPGIBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 331.38, ALogP 3.87, HBA 4, HBD 1, PSA 59.91, QED 0.58
Compound (SMILES): O=C(O)/C(O)=C1/C(=O)Nc2ccccc21
InChIKey: AYXHTLYVLFBGFZ-FPLPWBNLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 205.17, ALogP 0.99, HBA 3, HBD 3, PSA 86.63, QED 0.47
Compound (SMILES): COC(=O)/C(O)=C1/C(=O)Nc2ccccc21
InChIKey: QTCJRPWPTSANPA-HJWRWDBZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 219.2, ALogP 1.08, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): COC(=O)/C(O)=C1/C(=O)N(c2ccccc2)c2ccccc21
InChIKey: SDXYEGNVVCKOFJ-PFONDFGASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.29, ALogP 2.81, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCn1cc(C2=C(O)C(=O)NC2=O)c2ccccc21
InChIKey: LZOXRRZQUWDFMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 256.26, ALogP 1.59, HBA 4, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TUBOBKVJOSIWIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.32, ALogP 1.96, HBA 5, HBD 6, PSA 125.81, QED 0.41
Compound (SMILES): O=C(N1CCC(c2c[nH]c3ncccc23)C1)C1(c2ccccc2)CC1
InChIKey: KONDYSYBNMOPRN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 3.61, HBA 2, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CC(C)(C(=O)N1CCC(c2c[nH]c3ncccc23)C1)c1ccc(Cl)cc1
InChIKey: VGKMTBSSNGZXKS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.88, ALogP 4.51, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FFHBJDQSGDNCIV-MFVUMRCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1025.18
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(C)=O)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: LMTCYYTZYVZVDJ-WCHRTOSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1510.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=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: XTFWFFODDNNYFQ-OCUCUBOXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1707.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)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: IVRFZQRHPFZUMZ-WGEDKLGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1543.75
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)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: UBKGFMZTCLCOLM-AVUNRILVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1740.13
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 2024.36
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of 3[H]R-PIA from rat A1 adenosine receptor expressed in CHO cells after 60 min by Liquid scintillation analysis
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells stably transfected with human adenosine A3 receptor cDNA
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
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(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1
InChIKey: CDSCWARZCDEAKD-RRAHZORUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38alpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38alpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCC5)cc4)C3=O)cc2)cc1
InChIKey: WUMAAYUBQASNEQ-OOAXWGSJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38alpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.71, ALogP 5.85, HBA 7, HBD 1, PSA 85.1, QED 0.19
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(O)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: HGEMEBXHIFACIK-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.04, ALogP 6.52, HBA 8, HBD 1, PSA 85.71, QED 0.3
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OCCC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: XCZSICUSGXTGKT-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.62, ALogP 6.09, HBA 9, HBD 1, PSA 112.01, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
InChIKey: CGYRWWMWNACLSU-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells stably transfected with human adenosine A3 receptor cDNA
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on rat striatal membrane
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 = 2013 nM (pChEMBL 5.699999809265137)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
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: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 503.63, ALogP 5.66, HBA 8, HBD 2, PSA 114.81, QED 0.32
Compound (SMILES): CNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: ZEMLGPJIQJHESM-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 447.52, ALogP 4.1, HBA 8, HBD 2, PSA 114.81, QED 0.47
Compound (SMILES): CCNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: WUCYRTXFXRZKSV-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 461.55, ALogP 4.49, HBA 8, HBD 2, PSA 114.81, QED 0.43
Compound (SMILES): COc1cc(C)c(-c2cc(-c3cnc(NC(C)=O)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: NSNKKSURBOMEKE-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.51, ALogP 4.31, HBA 8, HBD 1, PSA 102.78, QED 0.5
Compound (SMILES): COC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: MTHYJGOTWRWQBV-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 448.51, ALogP 4.53, HBA 9, HBD 1, PSA 112.01, QED 0.47
Compound (SMILES): CNC(=O)Nc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: VCVUTSJXFBAJEE-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.36, ALogP 4.79, HBA 8, HBD 2, PSA 114.81, QED 0.42
Compound (SMILES): COc1cc(Cl)c(-c2cc(-c3cnc(NC(C)=O)s3)nc(-c3cnccn3)n2)c(Cl)c1
InChIKey: XACSASLXEAYEEO-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Inhibition of TESK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.35, ALogP 5, HBA 8, HBD 1, PSA 102.78, QED 0.44
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: UEHYTJCPYRCAPM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A (unknown origin) expressed in baculovirus infected insect SF-21 cells using [3H]-cAMP as substrate after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 325.76, ALogP 3.31, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ccccc1Cl
InChIKey: FYALZEQZMVNQCR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 by fluorescence polarization assay in presence of 0.1 mM 2-mercaptoethanol
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 381.31, ALogP 6.98, HBA 1, HBD 2, PSA 27.82, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCNCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: QLHXAPRRXSENQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 = 2428 nM (pChEMBL 5.619999885559082)
Descriptors: MW 381.4, ALogP 1.14, HBA 9, HBD 3, PSA 127.2, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: WOZSWFRDVYBRCX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.43, ALogP 1.49, HBA 9, HBD 2, PSA 118.41, QED 0.54
Compound (SMILES): CCCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: AOPPYLPJMVDJIR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.48, ALogP 2.27, HBA 9, HBD 2, PSA 118.41, QED 0.51
Compound (SMILES): C=CCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: SHEGXBQWTASRIG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.47, ALogP 2.04, HBA 9, HBD 2, PSA 118.41, QED 0.47
Compound (SMILES): C#CCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OLHZYTQXINHKKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.45, ALogP 1.49, HBA 9, HBD 2, PSA 118.41, QED 0.48
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)NC3CCN(CC4CCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WALOLHHHMAIRRS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 477.57, ALogP 3.44, HBA 9, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OLGKBROKZWGHDW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 = 2061 nM (pChEMBL 5.690000057220459)
Descriptors: MW 471.53, ALogP 3.06, HBA 9, HBD 2, PSA 118.41, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(F)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: AJJJMOCUIZAGGG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.52, ALogP 3.2, HBA 9, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(Cl)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: CYGGZUHZUBBEKA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 505.97, ALogP 3.71, HBA 9, HBD 2, PSA 118.41, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: NQINUBQIGLPLLI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.55, ALogP 3.37, HBA 9, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: CGICUGKVZVFASU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.55, ALogP 3.07, HBA 10, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WLJHLZNFHMEDTP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.54, ALogP 2.93, HBA 10, HBD 2, PSA 142.2, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: FDCSDVKQACDISW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 516.52, ALogP 2.97, HBA 11, HBD 2, PSA 161.55, QED 0.26
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4cccnc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: KSQCZXMYYQTPPD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.51, ALogP 2.45, HBA 10, HBD 2, PSA 131.3, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccncc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: XPTHBBKLXZTNTM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.51, ALogP 2.45, HBA 10, HBD 2, PSA 131.3, QED 0.4
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: GHDIYQHGVKVLJX-RTBURBONSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin-k
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.48, ALogP 2.45, HBA 4, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1
InChIKey: ZZFJAPGUVYMXSJ-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.57, ALogP 2.92, HBA 6, HBD 1, PSA 89.33, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nccs3)CC2)CC1
InChIKey: OCPZAFIMVGSBSN-HUUCEWRRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.51, ALogP 1.77, HBA 6, HBD 1, PSA 89.33, QED 0.85
Compound (SMILES): Cc1nc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)sc1C
InChIKey: NQRGNZATXBCCQO-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.56, ALogP 2.39, HBA 6, HBD 1, PSA 89.33, QED 0.82
Compound (SMILES): CCc1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
InChIKey: LABRGLYROLKYDZ-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 415.56, ALogP 2.33, HBA 6, HBD 1, PSA 89.33, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C4CC4)cs3)CC2)CC1
InChIKey: DHJLVNDEWZLWNB-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.57, ALogP 2.65, HBA 6, HBD 1, PSA 89.33, QED 0.78
Compound (SMILES): CC(C)(C)c1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
InChIKey: JRNCUKITPWCDPD-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 443.62, ALogP 3.07, HBA 6, HBD 1, PSA 89.33, QED 0.77
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)CC1
InChIKey: QVMBVVATXDOAND-ZIAGYGMSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.51, ALogP 2.79, HBA 6, HBD 1, PSA 89.33, QED 0.75
Compound (SMILES): Cc1sc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)nc1C(F)(F)F
InChIKey: LQZGVZTWZJQLPS-HUUCEWRRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.53, ALogP 3.1, HBA 6, HBD 1, PSA 89.33, QED 0.73
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)c(Cl)s3)CC2)CC1
InChIKey: DFOVIXAHZKMWSO-CHWSQXEVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.95, ALogP 3.44, HBA 6, HBD 1, PSA 89.33, QED 0.7
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2)CC1
InChIKey: NEWCBLDMKSRBBC-WOJBJXKFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.61, ALogP 3.44, HBA 6, HBD 1, PSA 89.33, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)sc2c1
InChIKey: MSHULPIKNRKAQH-QZTJIDSGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 515.66, ALogP 2.33, HBA 8, HBD 1, PSA 123.47, QED 0.65
Compound (SMILES): CC(C)(C#N)c1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1
InChIKey: GVFZKOCFOOBUQV-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.6, ALogP 2.57, HBA 7, HBD 1, PSA 113.12, QED 0.73
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1
InChIKey: WIKIUJMLESFHCO-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccncc4s3)CC2)CC1
InChIKey: PKKSDDOTWDEHSA-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cnccc4s3)CC2)CC1
InChIKey: VSLVCMQLWKKHKL-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: OXQNLLVUVDAEHC-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.6, ALogP 4.31, HBA 6, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): CCOC(=O)CN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: HOZPVJIARMMPMI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.49, ALogP 1.42, HBA 11, HBD 2, PSA 144.71, QED 0.4
Compound (SMILES): CCNC(=O)N1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: MBUOUBRNUVNUIN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.48, ALogP 1.59, HBA 9, HBD 3, PSA 147.51, QED 0.43
Compound (SMILES): CC(C)NC(=O)N1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OIAUAPYXGOLUAM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.51, ALogP 1.97, HBA 9, HBD 3, PSA 147.51, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WWWLJTKHEJHDDV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.54, ALogP 2.51, HBA 9, HBD 3, PSA 147.51, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: TVCAGFFHIXOSGO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.57, ALogP 2.9, HBA 9, HBD 3, PSA 147.51, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: ROHJYJZXFAWJMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.6, ALogP 3.29, HBA 9, HBD 3, PSA 147.51, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: SLCQMPLIXDFFPV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 514.55, ALogP 2.77, HBA 9, HBD 3, PSA 147.51, QED 0.33
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: JONIAMPRFRZSLQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 528.58, ALogP 2.81, HBA 9, HBD 3, PSA 147.51, QED 0.31
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCCCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OGOXUHKBRMQKAY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 542.6, ALogP 3.2, HBA 9, HBD 3, PSA 147.51, QED 0.27
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccc(F)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: QLCUVXNMVMSRNX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 532.54, ALogP 2.91, HBA 9, HBD 3, PSA 147.51, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccc(Cl)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: VZKWWDWVHHXLRU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549, ALogP 3.42, HBA 9, HBD 3, PSA 147.51, QED 0.3