lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC3CC(C4)C5O)cc2)cc1
InChIKey: QDHGMTPFZHBZBU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.51, ALogP 3.65, HBA 5, HBD 2, PSA 98.48, QED 0.68
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccncc2)cc1
InChIKey: MINUVEQXKCWWNS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 387.49, ALogP 3.17, HBA 5, HBD 2, PSA 87.58, QED 0.72
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2cccnc2)cc1
InChIKey: BPRCZLSRKYOUKI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 387.49, ALogP 3.17, HBA 5, HBD 2, PSA 87.58, QED 0.72
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccccc2)nc1
InChIKey: BSLLQTQSGFPWIJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 387.49, ALogP 3.17, HBA 5, HBD 2, PSA 87.58, QED 0.72
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: VNHSUICDFSZGBI-BHALRHKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): Fc1ccc(C2(Cc3nnn[nH]3)C3CC4CC(C3)CC2C4)cc1
InChIKey: YNODJRWOUJABGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 312.39, ALogP 3.28, HBA 3, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): c1ccc(C2(Cc3nnn[nH]3)C3CC4CC(C3)CC2C4)cc1
InChIKey: HMPHJUPSRMYZBA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 294.4, ALogP 3.14, HBA 3, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): Clc1cccc(CC2(Cc3nnn[nH]3)C3CC4CC(C3)CC2C4)c1
InChIKey: OIINAVVSTZVZJY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 342.87, ALogP 4.08, HBA 3, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): c1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIKey: LRYNXQMWCWCCSO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.5, ALogP 4.8, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): OC12CC3CC(C1)C(Cc1nnn[nH]1)(c1ccc(-c4ccccc4)cc1)C(C3)C2
InChIKey: PVLOXEIPQWVTEY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.5, ALogP 3.92, HBA 4, HBD 2, PSA 74.69, QED 0.71
Compound (SMILES): COC12CC3CC(C1)C(Cc1nnn[nH]1)(c1ccc(-c4ccccc4)cc1)C(C3)C2
InChIKey: XKMLIUUJBQQYML-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.53, ALogP 4.57, HBA 4, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): OC12CC3CC(O)(CC(C1)C3(Cc1nnn[nH]1)c1ccc(-c3ccccc3)cc1)C2
InChIKey: ZOKXGCWJOPCNLR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1929 nM (pChEMBL 5.710000038146973)
Descriptors: MW 402.5, ALogP 3.03, HBA 5, HBD 3, PSA 94.92, QED 0.62
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1ccccc1)Cc1nnn[nH]1
InChIKey: OAENBRCDIOURBG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.43, ALogP 2.4, HBA 4, HBD 2, PSA 74.69, QED 0.91
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1ccc(-c2ccccc2)cc1)Cc1nnn[nH]1
InChIKey: AUSNZWCYYGAPIV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.53, ALogP 4.07, HBA 4, HBD 2, PSA 74.69, QED 0.68
Compound (SMILES): COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: FLMVDWVXPOTTFQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.25, ALogP 4.15, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: GHBIDKBUABPVHK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 381.26, ALogP 4.31, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): O=C(CC(CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl)NO
InChIKey: XQHQHZCIBXCRJA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 400.28, ALogP 4.76, HBA 3, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(Oc2ccccc2)cc1
InChIKey: RFBRZYADYUWOPB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.5, ALogP 3.9, HBA 5, HBD 2, PSA 83.92, QED 0.68
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: VNHSUICDFSZGBI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2cccc(F)c2)cc1
InChIKey: CASFYCGISPBAEB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccccc2F)cc1
InChIKey: OBQOXFSFXDYXRQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC3CC(C4)C5O)cc2)cc1
InChIKey: HHAOIVOAQIVISD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 400.53, ALogP 4.08, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HWVJXOOGAGEUPI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 454.5, ALogP 4.79, HBA 4, HBD 2, PSA 74.69, QED 0.59
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)c3c(c4c2OC(C(C)(C)O)C4)OC(C)(C)C=C3)cc1
InChIKey: ICFJHRYTUSANOL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 438.52, ALogP 4.47, HBA 6, HBD 2, PSA 85.22, QED 0.65
Compound (SMILES): COc1ccc(CCC(=O)c2ccc3c(c2O)CC(O)C(C)(C)O3)cc1
InChIKey: SXUATLUQEIRYSG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 356.42, ALogP 3.29, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)c(CC=C(C)C)c3c(c2O)CC(O)C(C)(C)O3)cc1
InChIKey: LZXJHEPXISBUNX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 440.54, ALogP 4.51, HBA 6, HBD 3, PSA 96.22, QED 0.43
Compound (SMILES): O=C(NO)[C@H](CO)O[C@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: PLLPDUZTERUWMZ-PKTZIBPZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate incubated for 30 mins prior to enzyme addition by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.5, ALogP 0.83, HBA 7, HBD 4, PSA 111.49, QED 0.27
Compound (SMILES): O=C(COCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO
InChIKey: QFKDCGAKZLTRIH-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate incubated for 30 mins prior to enzyme addition by fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 380.44, ALogP 1.94, HBA 5, HBD 2, PSA 71.03, QED 0.46
Compound (SMILES): O=C(CO[C@H](CO)c1ccc(C#Cc2ccccc2)cc1)NO
InChIKey: TUDHZAYBRVJBOP-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate incubated for 30 mins prior to enzyme addition by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 311.34, ALogP 1.64, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): O=C(CO[C@@H](CO)c1ccc(C#Cc2ccccc2)cc1)NO
InChIKey: TUDHZAYBRVJBOP-KRWDZBQOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate incubated for 30 mins prior to enzyme addition by fluorescence assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 1.64, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): O=C(CO[C@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO
InChIKey: MLLATUOIXNODML-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate incubated for 30 mins prior to enzyme addition by fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.47, ALogP 1.47, HBA 6, HBD 3, PSA 91.26, QED 0.36
Compound (SMILES): CC(=O)NCCc1c(-c2cccc(O)c2)oc2ccc3c(c12)CCCO3
InChIKey: TWVZCZJRRSBSIR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to MT2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 351.4, ALogP 3.81, HBA 4, HBD 2, PSA 71.7, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)O
InChIKey: COYHTDKFJAHHKD-OEZRQYMASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 2049.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: SUCPVKDAJVPVIR-HIDBJYRYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1656.91
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: GYKCLACFAZJLOM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 441.45, ALogP 6.66, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC1(C)CN(c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: ZAPYCZXUTQRITJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.44, ALogP 6.05, HBA 4, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): CC1(C)CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: WJDPSXIDDMFMPB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 455.48, ALogP 7.05, HBA 3, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): CC1(C)CCN(c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: WFBIIKCFAHENBM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 456.47, ALogP 6.44, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CCCc2ccccc21
InChIKey: BLHBKMAJQLLUEL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.43, ALogP 6.31, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): CC1CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: LOFVUPFIGBAWCL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.45, ALogP 6.87, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CCOc2ccccc21
InChIKey: QZHSNXPJBHKISL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.4, ALogP 5.76, HBA 4, HBD 2, PSA 62.83, QED 0.55
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2O1
InChIKey: XFIAOQQYXCGDIW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.45, ALogP 6.54, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: LUAFYSGRSJFMFG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.44, ALogP 5.82, HBA 4, HBD 2, PSA 56.84, QED 0.53
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CC2)c2ccccc21
InChIKey: DINOSKMIZHXYDP-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.44, ALogP 6.41, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCC2)c2ccccc21
InChIKey: KVIUSCYDZGOMCR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 453.46, ALogP 6.8, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCCC2)c2ccccc21
InChIKey: VLVYGPOBUIHHAE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 467.49, ALogP 7.19, HBA 3, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CCNC3=O)s1
InChIKey: KARLPBXTDWJLAV-MDWZMJQESA-N
Target: Perforin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P10820
Assay: Inhibition of mouse Perforin-1
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 355.44, ALogP 2.05, HBA 4, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OC[C@H](O)CO
InChIKey: SFKPJILZOMUVFB-SFGWALBWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 428.59, ALogP 4.52, HBA 5, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(CO)CO
InChIKey: FMQLRTFZDROBJI-NFBKMPQASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.62, ALogP 4.76, HBA 5, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCN
InChIKey: PEBUTBPJNCANFC-WIYYLYMNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.58, ALogP 5.12, HBA 4, HBD 1, PSA 52.32, QED 0.66
Compound (SMILES): Cc1sc(C(=O)NCc2ccc(OCCO)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: ALJDIWOHGISZTH-SJLPKXTDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.5, ALogP 3.65, HBA 4, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): COc1cc(OCCO)ccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: OVWGQPJDVSWPDG-VQIMIIECSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.53, ALogP 3.66, HBA 5, HBD 2, PSA 67.79, QED 0.74
Compound (SMILES): Cc1sc(C(=O)CCc2ccc(OCCO)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: YHHSIONBACSDEW-YLJYHZDGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.51, ALogP 4.54, HBA 4, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COc1cc(OCCO)ccc1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: DKBBGBRLXWNOHV-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 400.54, ALogP 4.55, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): Cc1sc(C(=O)CCc2ccc(OCCO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: AARLLBMOTZFNIP-OXQOHEQNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 404.96, ALogP 5.19, HBA 4, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): COc1cc(OCCO)cc(OC)c1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: QNUZJSWZRAWSCZ-VGOFRKELSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 430.57, ALogP 4.56, HBA 6, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): Cc1cc(OCCO)cc(C)c1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: VGGPMFIMQJSCIM-DENIHFKCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.57, ALogP 5.16, HBA 4, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): COc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1OCCO
InChIKey: DHNROHLTOMTHLE-IIBYNOLFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 400.54, ALogP 4.55, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1OCCO
InChIKey: FWYNMEPMLJULGR-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 384.54, ALogP 4.85, HBA 4, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): Cc1sc(C(=O)CCc2ccc(OCCO)c(Cl)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: AYUVQBYXBMAVRT-FOIQADDNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 404.96, ALogP 5.19, HBA 4, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): COc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(OC)c1OCCO
InChIKey: KIXRTBHYSNXMFM-IIBYNOLFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 430.57, ALogP 4.56, HBA 6, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): COc1ccccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: UQKFMYNAWZIXRR-RHSMWYFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.48, ALogP 4.29, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cccc(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)c1OC
InChIKey: XRGVDPCVXWRNCM-RHSMWYFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 371.5, ALogP 4.3, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)c(OC)c1
InChIKey: SXWIMVAWPJAILW-CRAIPNDOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.5, ALogP 4.3, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)c1
InChIKey: LEVHNHDKFUIBQQ-CRAIPNDOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 371.5, ALogP 4.3, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: YDJSMBUXIVDGDF-RDTXWAMCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 4.3, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1cc(OCC(=O)O)ccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: CPBGSJVQZNCPOA-DNVCBOLYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.51, ALogP 3.75, HBA 5, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): Cc1sc(C(=O)NCc2ccccc2OCCO)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: YWBLDLYIZHCUOL-CRAIPNDOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 3.65, HBA 4, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): Cc1sc(C(=O)NCc2cccc(OCCO)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: QZPHFQWZZYZMHP-SJLPKXTDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 3.65, HBA 4, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): COc1ccc(-c2nc(SC)nnc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ATDQDQLMBRWASH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by chemiluminescence assay
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.49, ALogP 3.34, HBA 7, HBD 0, PSA 82.04, QED 0.62
Compound (SMILES): CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: ODAPOIHAXWDMLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by chemiluminescence assay
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.91, ALogP 3.98, HBA 6, HBD 0, PSA 72.81, QED 0.63
Compound (SMILES): CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n1
InChIKey: BFZUEWTTWCIRBM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by chemiluminescence assay
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 375.45, ALogP 3.47, HBA 6, HBD 0, PSA 72.81, QED 0.65
Compound (SMILES): CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C)cc2)n1
InChIKey: PKNUPUGKNKCISE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by chemiluminescence assay
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 371.49, ALogP 3.64, HBA 6, HBD 0, PSA 72.81, QED 0.65
Compound (SMILES): CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)n1
InChIKey: BBTYLLKCHFAWIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by chemiluminescence assay
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 357.46, ALogP 3.33, HBA 6, HBD 0, PSA 72.81, QED 0.67
Compound (SMILES): COc1cccc2c1C(=O)C1=C(C[C@H](Cn3cc(-c4ccccc4)nn3)O[C@@H]1C)C2=O
InChIKey: RHGXPWJMJQUARQ-GDBMZVCRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in mouse LLTC cell line
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.45, ALogP 3.51, HBA 7, HBD 0, PSA 83.31, QED 0.65
Compound (SMILES): Nc1nccnc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: PKUDLMDWOHMCHC-JTQLQIEISA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 313.37, ALogP 0.63, HBA 7, HBD 3, PSA 123.05, QED 0.76
Compound (SMILES): Nc1cccnc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: CXGNKWVDMVOVTL-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.38, ALogP 1.24, HBA 6, HBD 3, PSA 110.16, QED 0.79
Compound (SMILES): Nc1ccc(Oc2ccccc2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: ITEIREYZTCHMHP-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 404.47, ALogP 3.03, HBA 7, HBD 3, PSA 119.39, QED 0.6
Compound (SMILES): Nc1ccc(-c2ccccn2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: KYSZTDYOKABQLB-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.46, ALogP 2.3, HBA 7, HBD 3, PSA 123.05, QED 0.63
Compound (SMILES): Nc1ccc(-c2cccnc2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: VNHNIGCSETXKQL-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.46, ALogP 2.3, HBA 7, HBD 3, PSA 123.05, QED 0.63
Compound (SMILES): Nc1ccc(-c2ccncc2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: BBACLPBEICBLTD-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.46, ALogP 2.3, HBA 7, HBD 3, PSA 123.05, QED 0.63
Compound (SMILES): Nc1nccc(-c2ccc(N)c(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)n2)n1
InChIKey: SOVGWUJZYLFKDZ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.47, ALogP 1.28, HBA 9, HBD 4, PSA 161.96, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc(N)c(C(=O)Nc2cnccc2N2CCC[C@H](N)C2)n1
InChIKey: NHSQXBFITOTDBX-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by Kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 418.5, ALogP 2.91, HBA 7, HBD 3, PSA 119.39, QED 0.58
Compound (SMILES): Nc1ccc(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: QYEZWOQHLCHEFN-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.47, ALogP 3.92, HBA 6, HBD 3, PSA 110.16, QED 0.55
Compound (SMILES): Nc1ccc(-c2ccccc2Cl)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: JCWUIMPQKHQJKS-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by Kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 3, PSA 110.16, QED 0.59
Compound (SMILES): Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: XFUKFDJFEAQRRG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by Kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 406.47, ALogP 3.04, HBA 6, HBD 3, PSA 110.16, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ncc[nH]1
InChIKey: NWRWDHNONGEXRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 270.34, ALogP 2.65, HBA 3, HBD 2, PSA 61.02, QED 0.9
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2ccncc2N2CCCCC2)cs1
InChIKey: HGGDKROMZVBKPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.43, ALogP 2.74, HBA 6, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cnccc2N2CCCCC2)cs1
InChIKey: MEEVFCYRSMGEPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 345.43, ALogP 2.74, HBA 6, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cncnc2N2CCCCC2)cs1
InChIKey: MXXFUFZWJWCBPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 346.42, ALogP 2.13, HBA 7, HBD 2, PSA 100.11, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cnc(N)nc2N2CCCCC2)cs1
InChIKey: QMAUIDNRKFKVLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 361.43, ALogP 1.72, HBA 8, HBD 3, PSA 126.13, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cnc(N)cc2N2CCCCC2)cs1
InChIKey: AFFOABSVCODFGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 360.44, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.77
Compound (SMILES): Nc1nccnc1C(=O)Nc1cnccc1N1CCCCC1
InChIKey: UGOKMGYEFGBJST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.35, ALogP 1.7, HBA 6, HBD 2, PSA 97.03, QED 0.89
Compound (SMILES): Nc1nccnc1C(=O)Nc1cnccc1N1CCNCC1
InChIKey: RFSBAWKLQHFSAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 299.34, ALogP 0.12, HBA 7, HBD 3, PSA 109.06, QED 0.74
Compound (SMILES): NCC(=O)N1CCN(c2ccncc2NC(=O)c2nccnc2N)CC1
InChIKey: PKIUWBSGVDRYIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.39, ALogP -0.69, HBA 8, HBD 3, PSA 143.36, QED 0.65
Compound (SMILES): NCCC(=O)N1CCN(c2ccncc2NC(=O)c2nccnc2N)CC1
InChIKey: RXDFGEFKYADZNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 370.42, ALogP -0.3, HBA 8, HBD 3, PSA 143.36, QED 0.65
Compound (SMILES): NCC1CCCN(c2ccncc2NC(=O)c2nccnc2N)C1
InChIKey: DBFVYHGYASQAJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.39, ALogP 0.88, HBA 7, HBD 3, PSA 123.05, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2ccccc2N2CCCCC2)cs1
InChIKey: XPDNPGNUQDMFOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 344.44, ALogP 3.34, HBA 5, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1cscn1
InChIKey: XPNBGSHOJNOMGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 287.39, ALogP 3.39, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccccc1N1CCCCC1
InChIKey: MDGJOWGDDYFJQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 297.36, ALogP 2.3, HBA 5, HBD 2, PSA 84.14, QED 0.91
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccccc1N1CCCCC1
InChIKey: JCMQIUWGKBKFOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 296.37, ALogP 2.91, HBA 4, HBD 2, PSA 71.25, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ncccc1O
InChIKey: UYJIMPVIEJBDQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 297.36, ALogP 3.03, HBA 4, HBD 2, PSA 65.46, QED 0.91
Compound (SMILES): Nc1cccc(C(=O)Nc2ccccc2N2CCCCC2)n1
InChIKey: BTQRRBWVDQCYKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 296.37, ALogP 2.91, HBA 4, HBD 2, PSA 71.25, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: NXGRAQOSEQTSEW-RTUHYFNTSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1682.95
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: QHCLAYATIWWFON-UTAWMEMYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1717.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: YGHCTTWHYTWQMA-AWOHZGQWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1732.96