lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIKey: YMOPRQZMFXJLSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.98, ALogP 4.38, HBA 4, HBD 1, PSA 68.45, QED 0.56
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QTGLDSNZORTQEK-PIHYJXJMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UBWLAYRWNUNYHG-WEIIMGFKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=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](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CRWGRYHHKDTXFC-WJXGUONOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=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](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: BBJOQSQVKOIBHK-PIHYJXJMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UYKWHGIEHONMDL-STRGRRRESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DLVAKQPHOINITK-KBPLZZKXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AWLXWEMCGRJJAO-ABFVQYSZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: CQUKLRIOLMQYDE-STRGRRRESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CHPABUPLIAAUIT-GYZURFONSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WLYFDIRUCOZYRB-YAHXOJCFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 9.92 nM (pChEMBL 8)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: BLUHVPTUPSCCBC-PGMQRQGHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PIVHBXZYYYPXHW-PRXASQLMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1102.31
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase autophosphorylation at Thr288 in human HeLa Kyoto cells incubated for 20 hrs
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccc(C#N)cc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: LJRAXCSBVHQEAK-OTCZLQCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.5, ALogP 3.37, HBA 5, HBD 2, PSA 102.66, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: ZFAWZYKQRSYYLC-SWSMCDPZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 414.48, ALogP 3.63, HBA 4, HBD 2, PSA 78.87, QED 0.69
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: KRKYTJXTDCSSJS-PGMQRQGHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=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](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: HBAGIZNHOXCGJI-YAHXOJCFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UAISFSHHKXHKOI-JGNQAYRUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ONWSRSOVEDSAJV-PFOQGTFTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: WCVJJQCPIDBNFM-HEKKFFGGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YENCSZMEVJAKQJ-YMSCLFLVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: XMQSVPKHHVWBGS-SXZWXXKZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: UVCAZWPHVFRTMJ-PFOQGTFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LGJDLKCHZMGHIM-QROJCATNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JBPCVEBLPIKYKT-RTFQWTSCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: WPTWHZNTLXWKHC-HAGGNINDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1116.34
Compound (SMILES): Clc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIKey: KFIBFLUHCJZUTE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.01, ALogP 7.04, HBA 2, HBD 1, PSA 15.27, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: HSFWTAVXXXJJRW-CAOOACKPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.98, ALogP 6.64, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN(CCCc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(CN2CCCCC2)cc1
InChIKey: NIRCOASKORGSKJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.04, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): O=C(CCc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: VDTTVUDVHKAPMC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 433, ALogP 6.56, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): O=C(COc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: MHPRRIFCBPETQG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 434.97, ALogP 6.01, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CN(C(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(CN2CCCCC2)cc1
InChIKey: BEWRGASHJMEIJG-GIJQJNRQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.01, ALogP 6.67, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): O=C(NCc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: PNEQLTWPDVHRRF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.98, ALogP 6.31, HBA 2, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): Clc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: ODSPZLQLPQOLJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 420.99, ALogP 5.83, HBA 4, HBD 1, PSA 41.05, QED 0.47
Compound (SMILES): Fc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: CFIVGUWEJMEWCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.53, ALogP 5.31, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: UKHHETYTQCSWPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 416.57, ALogP 5.18, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: ULODTCAXRIIVLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.55, ALogP 5.05, HBA 5, HBD 1, PSA 64.84, QED 0.53
Compound (SMILES): Cc1oc(-c2ccccc2)nc1COc1ccc(CCC(=O)O)cc1
InChIKey: BVILYIQBHXIHEN-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at GPR43 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 4.25, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): Cc1ccc(-c2noc(COc3ccc(CCC(=O)O)cc3)n2)cc1
InChIKey: TXJLEBKEZJIHEF-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at GPR43 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.36, ALogP 3.64, HBA 5, HBD 1, PSA 85.45, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: LADPDPKGTWEYMD-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at GPR43 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.99, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): CC1CCN(CCOc2ccc(C#Cc3ncc(-c4ccc(Cl)cc4)cc3F)cc2)CC1
InChIKey: MABBTFRQYAXJAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.97, ALogP 6.05, HBA 3, HBD 0, PSA 25.36, QED 0.44
Compound (SMILES): OC[C@H]1CCCN1CCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1
InChIKey: GGTZHCUZWHTXIC-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 432.95, ALogP 4.64, HBA 4, HBD 1, PSA 45.59, QED 0.58
Compound (SMILES): Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC[C@H]1CO
InChIKey: ZOKQZJZIENINDP-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.98, ALogP 4.95, HBA 4, HBD 1, PSA 45.59, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCC4)cc3)nn2)cc1
InChIKey: HHCFMFBXBGMIMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 402.54, ALogP 4.79, HBA 5, HBD 1, PSA 50.28, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN(C)C)cc3)nn2)cc1
InChIKey: MOBSKCBBMWWXRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 376.5, ALogP 4.26, HBA 5, HBD 1, PSA 50.28, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCOCC4)cc3)nn2)cc1
InChIKey: BATJAOQOPVVCFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 4.03, HBA 6, HBD 1, PSA 59.51, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCC(O)C4)cc3)nn2)cc1
InChIKey: DZSBFILJNZKJGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 4.15, HBA 6, HBD 2, PSA 70.51, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(O)CC4)cc3)nn2)cc1
InChIKey: OPZGAKRVINWIHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.57, ALogP 4.15, HBA 6, HBD 2, PSA 70.51, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(NC(C)=O)CC4)cc3)nn2)cc1
InChIKey: SAYDHMAEZCXKDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.62, ALogP 4.3, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): OC1CCN(Cc2ccc(NCCCc3ccc(OCc4ccccc4)nn3)cc2)CC1
InChIKey: MJYOVAQKEPMTHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 4.06, HBA 6, HBD 2, PSA 70.51, QED 0.47
Compound (SMILES): OC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: FXIMXZUTJXQUOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 4.27, HBA 6, HBD 2, PSA 70.51, QED 0.51
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: FMANFSUOSWWJNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.41, HBA 6, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): O[C@@H]1CCCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)C1
InChIKey: KURYMMXNUSXWIX-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.97, ALogP 4.77, HBA 5, HBD 1, PSA 58.48, QED 0.51
Compound (SMILES): OCC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)CC1
InChIKey: MQOANKATOVPZEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452, ALogP 5.01, HBA 5, HBD 1, PSA 58.48, QED 0.46
Compound (SMILES): O[C@@H]1CCCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)C1
InChIKey: ZAJWCDMUELNBFR-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4.24, HBA 6, HBD 1, PSA 67.71, QED 0.52
Compound (SMILES): OC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)CC1
InChIKey: QOJATLFQZGUAPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 437.97, ALogP 4.77, HBA 5, HBD 1, PSA 58.48, QED 0.51
Compound (SMILES): OCC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: DARAALXZQWSOKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.55, ALogP 4.48, HBA 6, HBD 1, PSA 67.71, QED 0.48
Compound (SMILES): OC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1
InChIKey: XFYUYPSWQGVSKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 421.52, ALogP 4.25, HBA 5, HBD 1, PSA 58.48, QED 0.55
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1
InChIKey: MZYXOMZPGDOVJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.57, ALogP 4.39, HBA 5, HBD 1, PSA 67.35, QED 0.48
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Cc4ccccc4)nn3)cc2)CC1
InChIKey: LGZBYUKKHXYCMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 4.18, HBA 5, HBD 1, PSA 67.35, QED 0.46
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: HNLWHEXUEWHTOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 460.58, ALogP 4.38, HBA 6, HBD 1, PSA 76.58, QED 0.45
Compound (SMILES): O=C(C#Cc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: GBLQNGDWYYUAAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.35, ALogP 1.69, HBA 5, HBD 0, PSA 79.58, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccc2)CC1
InChIKey: YATZGLPZEVHKJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 319.36, ALogP 3.57, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccn2)CC1
InChIKey: YFKGKOJKLVSGSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 320.35, ALogP 2.96, HBA 5, HBD 0, PSA 72.16, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)n1
InChIKey: WYDQDVYUIYFOCH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 184.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 334.38, ALogP 3.27, HBA 5, HBD 0, PSA 72.16, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ccccc3[N+](=O)[O-])CC2)n1
InChIKey: GTADKUQSONAGQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 333.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIKey: ZBOXIAVGEVOBKQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 333.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIKey: NTDNSTJWFZRSLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(N2CCC(=CC#Cc3ccc(C#N)cn3)CC2)n1
InChIKey: XTUFFCCFMSPHIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 189.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.39, ALogP 3.14, HBA 6, HBD 0, PSA 95.95, QED 0.46
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncc(-c4ccccc4)cc3C#N)CC2)n1
InChIKey: RLYBUNYSHBYSGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 443.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 390.49, ALogP 4.9, HBA 4, HBD 0, PSA 52.81, QED 0.58
Compound (SMILES): Cc1cnc(N2CCC/C(=C\C#Cc3cccc(C)n3)C2)c([N+](=O)[O-])c1
InChIKey: OTCIZTDNRWBZJS-REZTVBANSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 3.58, HBA 5, HBD 0, PSA 72.16, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: FHIWKHKLAOPBDE-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR4
Assay: Antagonist activity at guinea pig CysLT2 expressed in CHOK1 cells assessed as inhibition of LTC4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 600.16, ALogP 7.99, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: AWYSEGZBFYYQQL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR4
Assay: Antagonist activity at guinea pig CysLT2 expressed in CHOK1 cells assessed as inhibition of LTC4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 618.15, ALogP 8.12, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(C#Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CCCC(=O)O
InChIKey: HUIIHFBKBWWWJM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR4
Assay: Antagonist activity at guinea pig CysLT2 expressed in CHOK1 cells assessed as inhibition of LTC4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 623.64, ALogP 7.58, HBA 4, HBD 2, PSA 88.76, QED 0.05
Compound (SMILES): Cc1c(CCCC(=O)O)c2c(F)ccc(C#Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CCCC(=O)O
InChIKey: HOXJOAWSVADHMC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR4
Assay: Antagonist activity at guinea pig CysLT2 expressed in CHOK1 cells assessed as inhibition of LTC4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 641.63, ALogP 7.72, HBA 4, HBD 2, PSA 88.76, QED 0.05
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: AGUZWUNQAJUHQG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR4
Assay: Antagonist activity at guinea pig CysLT2 expressed in CHOK1 cells assessed as inhibition of LTC4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 583.7, ALogP 7.47, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: SILHYVDKGHXGBL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR4
Assay: Antagonist activity at guinea pig CysLT2 expressed in CHOK1 cells assessed as inhibition of LTC4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 601.69, ALogP 7.61, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIKey: RRYFTJVIXONIOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 438.58, ALogP 4.72, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIKey: KRUWNGHFXJBYSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 454.57, ALogP 3.69, HBA 5, HBD 2, PSA 68.7, QED 0.45
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: AENWLGXTORARIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 452.99, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2[nH]1
InChIKey: PVDOYAVBGNHRBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.56, ALogP 4.65, HBA 3, HBD 2, PSA 51.37, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: FKBRVKLQNBDXPE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 434.54, ALogP 2.55, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): Fc1cc(Br)cc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: KYKKWYKMGWBEJU-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His6-Gbeta1-fused HIF-2alpha PAS-B domain S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.11, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: NHPQGZOBHSVTAQ-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX1 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 388.49, ALogP 3.1, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1nc(C(=O)N2CCCC[C@H]2CCOc2ccc(F)cc2)c(-c2ccccc2)s1
InChIKey: VDPZWYVAUUMDAS-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.54, ALogP 5.72, HBA 4, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1
InChIKey: SQOCEMCKYDVLMM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Binding affinity to rat OX2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1OCC1CCC1
InChIKey: IYXISBCRUGIJAV-GKOSEXJESA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 513.01, ALogP 6.34, HBA 5, HBD 1, PSA 76.46, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: JGJWPIOGJPAGQE-GKOSEXJESA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.01, ALogP 5.61, HBA 5, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCC1
InChIKey: JGWLJYUWJAGUIP-GKOSEXJESA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498, ALogP 5.76, HBA 5, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCCC1
InChIKey: CVPCMJOHHJOBAS-GKOSEXJESA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 512.03, ALogP 6.15, HBA 5, HBD 1, PSA 70.47, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1-c1ccccc1
InChIKey: ZNBMKAGWJCPLHL-GKOSEXJESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.99, ALogP 6.83, HBA 4, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CC4CC4C3)c2)n(C(C)C)n1
InChIKey: JGJWPIOGJPAGQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 510.01, ALogP 5.61, HBA 5, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(Cl)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: ZWHNWMJLCJLVSY-GKOSEXJESA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 526.47, ALogP 6.13, HBA 5, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(C)cccc1F)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: JTGPYKOMDSOGEO-VPYROQPTSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.6, ALogP 5.27, HBA 5, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: BVSYOQKSSURMLP-GKOSEXJESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 511, ALogP 5.01, HBA 6, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C2CCCC2)cc1N1CC2CC2C1
InChIKey: HLRDMFKUBGUXIF-BMSJAHLVSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.05, ALogP 6.15, HBA 5, HBD 1, PSA 70.47, QED 0.41
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2CC2CC2)cc1N1CC2CC2C1
InChIKey: OLKVAPHBBJHGSH-BMSJAHLVSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 522.02, ALogP 5.44, HBA 5, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C2CC2)cc1N1CC2CC2C1
InChIKey: UZBUSCTWIRRONO-HPRDVNIFSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.05, ALogP 6, HBA 5, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): CC(=O)Nc1cc(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)n(C(C)C)n1
InChIKey: CZCYKTLYAQHJOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 513.02, ALogP 5.54, HBA 6, HBD 1, PSA 83.36, QED 0.47
Compound (SMILES): CC(=O)Nc1nc(C(C)C)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)s1
InChIKey: SJHVCKKHMDJXRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.07, ALogP 6.35, HBA 6, HBD 1, PSA 78.43, QED 0.4
Compound (SMILES): C[C@@H](OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F
InChIKey: CRMDMXFYUNDUFA-RBSFLKMASA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0A8C0THM6
Assay: Agonist activity at canine GPR119 by HTRF cAMP assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 495.52, ALogP 3.14, HBA 8, HBD 0, PSA 107.92, QED 0.59
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1
InChIKey: DANLZOIRUUHIIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in Escherichia coli BL21(DE3) cell measured after 16 hrs by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 444.8, ALogP 5.76, HBA 4, HBD 1, PSA 72.19, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1
InChIKey: RUEKRLSPXAQNCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.8, ALogP 5.6, HBA 4, HBD 1, PSA 71.67, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1O
InChIKey: UAAUZNSONHHQQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.8, ALogP 5.31, HBA 5, HBD 2, PSA 91.9, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)c(F)c1
InChIKey: LTTBADSZQZHNMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.79, ALogP 5.74, HBA 4, HBD 1, PSA 71.67, QED 0.31
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2nc(I)n(Cc3ccccc3)c2I)C(=O)N2CCC[C@H]2C(N)=O)cn1
InChIKey: MGMBZWXSOMMHMC-HKUYNNGSSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 713.32, ALogP 2.06, HBA 7, HBD 2, PSA 136.1, QED 0.34