lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCc1cn(Cc2ccccc2Cn2cc(CCCCC(=O)NO)nn2)nn1)NO
InChIKey: IGXZEGHDBHOKPT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.53, ALogP 1.4, HBA 10, HBD 4, PSA 160.08, QED 0.16
Compound (SMILES): O=C(CCCCc1cn(Cc2ccccc2)nn1)NO
InChIKey: NBFIAILYHAZJFH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 274.32, ALogP 1.54, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): O=C(CCCCc1cn(Cc2ccccc2Br)nn1)NO
InChIKey: SPFWXZLXTXXJDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.22, ALogP 2.31, HBA 5, HBD 2, PSA 80.04, QED 0.45
Compound (SMILES): O=C(CCCCc1cn(Cc2ccccc2F)nn1)NO
InChIKey: KCIAQABKAMJZJT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 292.31, ALogP 1.68, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): Cc1ccccc1Cn1cc(CCCCC(=O)NO)nn1
InChIKey: OMXWHCRTGLPBDQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 288.35, ALogP 1.85, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc(Cl)cc2)nn1)NO
InChIKey: OZRNOOQSHLVGKW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 308.77, ALogP 2.2, HBA 5, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc(Br)cc2)nn1)NO
InChIKey: FWSYBRDUVQKLRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.22, ALogP 2.31, HBA 5, HBD 2, PSA 80.04, QED 0.45
Compound (SMILES): COc1ccc(Cn2cc(CCCCC(=O)NO)nn2)cc1
InChIKey: IQNCZJNWKJCELX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 304.35, ALogP 1.55, HBA 6, HBD 2, PSA 89.27, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(CCCCC(=O)NO)nn2)cc1
InChIKey: OJBKBTKOMAPVTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 330.43, ALogP 2.84, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): Cc1ccc(Cn2cc(CCCCC(=O)NO)nn2)cc1
InChIKey: YQPSZFIHNFUWOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 288.35, ALogP 1.85, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)NO
InChIKey: HKUDMROZKVACRO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 342.32, ALogP 2.56, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc(F)cc2)nn1)NO
InChIKey: DITDSCIRTVPFSL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 292.31, ALogP 1.68, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): CCCCCCCCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: CTYRXMVWPLIBKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 491.6, ALogP 5.06, HBA 10, HBD 2, PSA 133.46, QED 0.14
Compound (SMILES): CCOC(=O)CCCOc1ccc(CCNc2nc(N)c3nc(-n4nccn4)n(C)c3n2)cc1
InChIKey: PTPCMPUNFKHVCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 465.52, ALogP 1.9, HBA 12, HBD 2, PSA 147.89, QED 0.25
Compound (SMILES): CCCC(=O)Oc1ccc(CCNc2nc(N)c3nc(-n4nccn4)n(C)c3n2)cc1
InChIKey: CCZBDBDBWNEMRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 421.47, ALogP 1.89, HBA 11, HBD 2, PSA 138.66, QED 0.32
Compound (SMILES): Nc1nc(NCCc2ccc(Br)cc2)nc2nc(-c3ccco3)nn12
InChIKey: DNEPITSMRAOVOO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 400.24, ALogP 2.78, HBA 8, HBD 2, PSA 107.16, QED 0.53
Compound (SMILES): Nc1nc(OCCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: HWCWCJCMDSZBPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 322.33, ALogP 1.98, HBA 8, HBD 1, PSA 104.36, QED 0.6
Compound (SMILES): Cn1c(-c2ccco2)nc2c(N)nc(NCCc3ccc(O)cc3)nc21
InChIKey: OWPXMWZRGCOTOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.38, ALogP 2.57, HBA 8, HBD 3, PSA 115.02, QED 0.51
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nc(NCCc3ccc(O)cc3)nc21
InChIKey: GDODELDMHFKBJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 351.37, ALogP 0.89, HBA 10, HBD 3, PSA 132.59, QED 0.48
Compound (SMILES): Cn1c(-n2ccnn2)nc2c(N)nc(NCCc3ccc(O)cc3)nc21
InChIKey: VUIFWFMNHOKVCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.37, ALogP 0.89, HBA 10, HBD 3, PSA 132.59, QED 0.48
Compound (SMILES): Cn1cnc2c(N)nc(NCCc3ccc(O)cc3)nc21
InChIKey: WGAKQGDHUAFLTM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 1.31, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(O)c(OC)c3)n2C)n(CC)c1=O
InChIKey: OHGCYFOMTIEDMR-CSKARUKUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 1.82, HBA 8, HBD 1, PSA 91.28, QED 0.74
Compound (SMILES): CCOC(=O)CCCOc1ccc(/C=C/c2nc3c(c(=O)n(CC)c(=O)n3CC)n2C)cc1OC
InChIKey: KTZQUJCYNZBBFO-WYMLVPIESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 484.55, ALogP 2.84, HBA 10, HBD 0, PSA 106.58, QED 0.3
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OCCCC(=O)NCCCCCC(=O)OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: TZYHSSARPAHISC-BMRADRMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.69, ALogP 3.12, HBA 11, HBD 1, PSA 135.68, QED 0.2
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OCCCC(=O)NCCCCCCCCCCCC(=O)OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: HDOFRXNQBLAGEL-XTQSDGFTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 667.85, ALogP 5.46, HBA 11, HBD 1, PSA 135.68, QED 0.11
Compound (SMILES): CCOC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: SCPKILBHPXAEEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.49, ALogP 2.74, HBA 11, HBD 2, PSA 142.69, QED 0.26
Compound (SMILES): CCOC(=O)CCCNc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: SNQOGHQDUHMEKD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 2.89, HBA 11, HBD 3, PSA 139.7, QED 0.23
Compound (SMILES): CCOC(=O)CCCNc1nc(NCCc2ccc(OCCCC(=O)OCC)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PYQLYCZMHJUUFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.63, ALogP 3.91, HBA 13, HBD 2, PSA 155, QED 0.14
Compound (SMILES): CC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: JJGNQMWLQQRWSF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 379.38, ALogP 1.94, HBA 10, HBD 2, PSA 133.46, QED 0.38
Compound (SMILES): CCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: HVJWDKVKNDHCQO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.43, ALogP 2.72, HBA 10, HBD 2, PSA 133.46, QED 0.33
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccoc3)cc12
InChIKey: PJMSYDVTAXLHFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 448.57, ALogP 4.64, HBA 6, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cccs3)cc12
InChIKey: ZSTZBZQMQRXLFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 464.64, ALogP 5.11, HBA 6, HBD 1, PSA 68.4, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cc(C)cs3)cc12
InChIKey: XBSYNVHREULTTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.66, ALogP 5.42, HBA 6, HBD 1, PSA 68.4, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(C)s3)cc12
InChIKey: PHBINUYTXKBMBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 478.66, ALogP 5.42, HBA 6, HBD 1, PSA 68.4, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(Br)c12
InChIKey: VZYNEVSTJOMLFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 475.43, ALogP 4.46, HBA 5, HBD 1, PSA 68.4, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(-c3ccccc3)c12
InChIKey: MBVAYSNOUKPZOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 472.63, ALogP 5.36, HBA 5, HBD 1, PSA 68.4, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(-c3ccc(OC)cc3)c12
InChIKey: SEHSPYABKBQZIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 502.66, ALogP 5.37, HBA 6, HBD 1, PSA 77.63, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3)cc12
InChIKey: JZOCGPUEPAWZNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 406.53, ALogP 4.42, HBA 5, HBD 1, PSA 68.4, QED 0.59
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3)cc12
InChIKey: SLQJDOXEUFHUGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.56, ALogP 4.81, HBA 5, HBD 1, PSA 68.4, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)cc12
InChIKey: JEUUPPZWHDFNDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cell membrane assessed as increase in forskolin-stimulated cAMP production by scintillation counting analysis
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 458.61, ALogP 5.05, HBA 5, HBD 1, PSA 68.4, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3C)cc12
InChIKey: BRARCMIUSRQKHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.56, ALogP 4.72, HBA 5, HBD 1, PSA 68.4, QED 0.56
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3C)cc12
InChIKey: RGMVASKKVQANJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.58, ALogP 5.11, HBA 5, HBD 1, PSA 68.4, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3C)cc12
InChIKey: MISAUEYTHAYICN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 472.63, ALogP 5.36, HBA 5, HBD 1, PSA 68.4, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(C)cc3)cc12
InChIKey: AMGJQOOMWKAPNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.56, ALogP 4.72, HBA 5, HBD 1, PSA 68.4, QED 0.56
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(C)cc3)cc12
InChIKey: WKNAGULJPIOHGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 434.58, ALogP 5.11, HBA 5, HBD 1, PSA 68.4, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(C)cc3)cc12
InChIKey: AFLFDWFMPIVDTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 472.63, ALogP 5.36, HBA 5, HBD 1, PSA 68.4, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3Cl)cc12
InChIKey: HSJNURVDTMNEII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.98, ALogP 5.07, HBA 5, HBD 1, PSA 68.4, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3Cl)cc12
InChIKey: BEVZFANGLKCLRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 455, ALogP 5.46, HBA 5, HBD 1, PSA 68.4, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3Cl)cc12
InChIKey: MSPPSJRSMHWSIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 493.05, ALogP 5.71, HBA 5, HBD 1, PSA 68.4, QED 0.43
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)cc12
InChIKey: ZVQRGTNXPYHJBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.98, ALogP 5.07, HBA 5, HBD 1, PSA 68.4, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)cc12
InChIKey: LZADLJBNKIHWSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 455, ALogP 5.46, HBA 5, HBD 1, PSA 68.4, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(Cl)cc3)cc12
InChIKey: YXMNHAHXIRAMLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 493.05, ALogP 5.71, HBA 5, HBD 1, PSA 68.4, QED 0.43
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3Cl)cc12
InChIKey: STUZQYFLKGLLHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 475.42, ALogP 5.72, HBA 5, HBD 1, PSA 68.4, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3Cl)cc12
InChIKey: MWPBOJNFACFIRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489.45, ALogP 6.11, HBA 5, HBD 1, PSA 68.4, QED 0.32
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(Cl)cc3Cl)cc12
InChIKey: WDTACHWUGYMONQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527.5, ALogP 6.36, HBA 5, HBD 1, PSA 68.4, QED 0.36
Compound (SMILES): CS(=O)(=O)O.Cc1c(C(=O)c2ccc3ccccc3c2)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: QGTFGFCXQPEMPW-VZYDHVRKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(C)cc12
InChIKey: WQNAMSABBJVDIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 344.46, ALogP 3.06, HBA 5, HBD 1, PSA 68.4, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(C)cc12
InChIKey: DDHXSHRUWMYUJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 358.49, ALogP 3.45, HBA 5, HBD 1, PSA 68.4, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)cc12
InChIKey: VYMLJPCBWASBSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 396.54, ALogP 3.69, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccccc2)c(=O)n2nc(C)cc12
InChIKey: ZHHCPRULJVHILG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 352.44, ALogP 2.92, HBA 5, HBD 1, PSA 68.4, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCC(C)CC2)c(=O)n2nc(C)cc12
InChIKey: RIKFEZIZTBXQAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 358.49, ALogP 3.3, HBA 5, HBD 1, PSA 68.4, QED 0.81
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(CC)cc12
InChIKey: RCICCLVZETTYAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 358.49, ALogP 3.31, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(CC)cc12
InChIKey: FDWXWGMBMDDQLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 372.51, ALogP 3.7, HBA 5, HBD 1, PSA 68.4, QED 0.6
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(CC)cc12
InChIKey: DVFWRDGEWDQGNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cell membrane assessed as increase in forskolin-stimulated cAMP production by scintillation counting analysis
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.56, ALogP 3.95, HBA 5, HBD 1, PSA 68.4, QED 0.7
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(C(C)(C)C)cc12
InChIKey: DEHLXCFASOTFAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 386.54, ALogP 4.05, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(C(C)(C)C)cc12
InChIKey: MWWIATPRPDJBIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cell membrane assessed as increase in forskolin-stimulated cAMP production by scintillation counting analysis
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.57, ALogP 4.44, HBA 5, HBD 1, PSA 68.4, QED 0.58
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C(C)(C)C)cc12
InChIKey: YUHLXGUDTIIRKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.62, ALogP 4.68, HBA 5, HBD 1, PSA 68.4, QED 0.67
Compound (SMILES): CCCC(Nc1ccc(-n2cnc(C(F)(F)F)c2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: KOOPCTFMWRZFNU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 474.48, ALogP 5.05, HBA 5, HBD 3, PSA 96.25, QED 0.38
Compound (SMILES): CCCC(Nc1ccc(-n2cc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: GYZDIMGUJHYIKL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.48, ALogP 5.05, HBA 5, HBD 3, PSA 96.25, QED 0.38
Compound (SMILES): CCCC(Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: KBTXZIXVSUVLMF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 475.47, ALogP 4.44, HBA 6, HBD 3, PSA 109.14, QED 0.4
Compound (SMILES): CCCC(Nc1cnc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: JYBVCXGFJLXTCP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 476.46, ALogP 3.84, HBA 7, HBD 3, PSA 122.03, QED 0.41
Compound (SMILES): CCCC(Oc1ccc(-n2cc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: JPLBUHMFFMGORX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.47, ALogP 5.02, HBA 5, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): CCCC(Oc1ccc(-n2cc3ccccc3n2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: FNTGKGUQJOVZES-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 457.53, ALogP 5.15, HBA 5, HBD 2, PSA 93.45, QED 0.34
Compound (SMILES): CCCC(Nc1ccc(-n2cc(C(F)(F)F)cn2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: DQYXONNTTYTPPD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 475.47, ALogP 4.44, HBA 6, HBD 3, PSA 109.14, QED 0.4
Compound (SMILES): CCCC(Nc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: ZMVDPNZXYJQAIH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.54, ALogP 5.67, HBA 5, HBD 3, PSA 96.25, QED 0.33
Compound (SMILES): CCCC(Oc1ccc(-n2cnc(C(F)(F)F)c2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: QLZKWKBLADHIBI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 475.47, ALogP 5.02, HBA 5, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): CCCC(Oc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: WABICJZHMMDLSC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.46, ALogP 4.41, HBA 6, HBD 2, PSA 106.34, QED 0.45
Compound (SMILES): CCCC(Oc1cnc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: QKPODRJBMIGXRD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.44, ALogP 3.81, HBA 7, HBD 2, PSA 119.23, QED 0.46
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(Oc2ccc(-n3cc(C(F)(F)F)cn3)cc2)C2CCC2)cc1
InChIKey: CNRRLGBENJFDLP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 487.48, ALogP 5.02, HBA 5, HBD 2, PSA 93.45, QED 0.44
Compound (SMILES): CC(C)CC(Oc1ccc(-n2cc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: ANNYTDWZCHPDFI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 489.49, ALogP 5.26, HBA 5, HBD 2, PSA 93.45, QED 0.41
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(Oc2ccc(-n3cc(C(F)(F)F)cn3)cc2)C2CCCC2)cc1
InChIKey: GWULXZDUQGZXSI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 501.51, ALogP 5.41, HBA 5, HBD 2, PSA 93.45, QED 0.41
Compound (SMILES): CC(C)(C)C(Oc1ccc(-n2cc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: NCBRVONCIWSXOQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 489.49, ALogP 5.26, HBA 5, HBD 2, PSA 93.45, QED 0.45
Compound (SMILES): CC(C)C(Oc1ccc(-n2cc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SXVDDXOSHHBHNB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 475.47, ALogP 4.87, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(Oc2ccc(-n3cc(C(F)(F)F)cn3)cc2)C2CC2)cc1
InChIKey: HKLKMEZSUSCBQF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 473.45, ALogP 4.63, HBA 5, HBD 2, PSA 93.45, QED 0.47
Compound (SMILES): CCC(Oc1ccc(-n2cc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: PKEUIGCTLXJDFR-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.44, ALogP 4.63, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): CCCC(Oc1ccc(-n2cc(Cl)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: LLEFRKRVFNBTLZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.92, ALogP 4.65, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): CCCC(Oc1ccc(-n2cc(C)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SZPWPGPIJSPDNT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 421.5, ALogP 4.31, HBA 5, HBD 2, PSA 93.45, QED 0.51
Compound (SMILES): CCCC(Oc1ccc(-n2cc(F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: BSIHWVZFJPPICH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.46, ALogP 4.14, HBA 5, HBD 2, PSA 93.45, QED 0.51
Compound (SMILES): CCCC(Oc1ccc(-n2cccn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: HORKZCCQSNMYFA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 407.47, ALogP 4, HBA 5, HBD 2, PSA 93.45, QED 0.53
Compound (SMILES): CCCC(Oc1ccc(-n2cc(C#N)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SQDDLJQDVVZADI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 432.48, ALogP 3.87, HBA 6, HBD 2, PSA 117.24, QED 0.5
Compound (SMILES): CCCC(Oc1ccc(-n2cc(OC)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: YXYARMJKOQLONY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 437.5, ALogP 4.01, HBA 6, HBD 2, PSA 102.68, QED 0.47
Compound (SMILES): CCCC(Oc1ccc(-n2cc(C(=O)N(C)C)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: OVGFVYLTFABSHR-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.55, ALogP 3.7, HBA 6, HBD 2, PSA 113.76, QED 0.43
Compound (SMILES): CCCC(Oc1ccc(-n2cc(C(F)(F)F)c(C)n2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: ZAIRUXMQGGVIBC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 489.49, ALogP 5.32, HBA 5, HBD 2, PSA 93.45, QED 0.4
Compound (SMILES): CCCC(Oc1ccc(-n2cc3c(n2)CCCC3)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: BFFBGZWQVKRFRU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.56, ALogP 4.88, HBA 5, HBD 2, PSA 93.45, QED 0.45
Compound (SMILES): CCCC(Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: IBDYYOQKQCCSDP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 503.52, ALogP 5.63, HBA 5, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: IBDYYOQKQCCSDP-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to GLP-1 receptor (unknown origin)
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 503.52, ALogP 5.63, HBA 5, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): CCC[C@@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: IBDYYOQKQCCSDP-JOCHJYFZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503.52, ALogP 5.63, HBA 5, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): CCCC(Oc1ccc(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: RCRLRZAUQKXAAX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon-cex from human glucagon receptor by cell based assay in presence of 0.2% bovine serum albumin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.49, ALogP 5.32, HBA 5, HBD 2, PSA 93.45, QED 0.4
Compound (SMILES): O=C(NCc1cn(-c2ccc3cn[nH]c3c2)nn1)Nc1cccc(CCl)c1
InChIKey: ZRTNXMFRCIIMEV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in insect cells using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 to 60 mins by fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 381.83, ALogP 3.2, HBA 5, HBD 3, PSA 100.52, QED 0.46
Compound (SMILES): COCC1(c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1
InChIKey: GNPONBNGLYCGLN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.56, ALogP 6.49, HBA 4, HBD 2, PSA 72.48, QED 0.44
Compound (SMILES): COC(=O)C1(c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1
InChIKey: PVTKCGCWROMNNL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.55, ALogP 6.02, HBA 5, HBD 2, PSA 89.55, QED 0.44
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C2(CO)CC2)cc1
InChIKey: UVSUNVZNTGPDOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 431.54, ALogP 5.84, HBA 4, HBD 3, PSA 83.48, QED 0.46
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C2(CN3CCCC3)CC2)cc1
InChIKey: XKWOTGBGQSJDNY-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 484.64, ALogP 6.94, HBA 4, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2ccccc2CO)cc1F
InChIKey: ZVJRESHGXPQJRG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 485.56, ALogP 7.11, HBA 4, HBD 3, PSA 83.48, QED 0.27
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCNCC2)cc1
InChIKey: GOUCINWZTCZKDS-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 8041 nM (pChEMBL 5.090000152587891)
Descriptors: MW 445.57, ALogP 5.23, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1
InChIKey: JXMYLPCAHJXLOA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 459.59, ALogP 5.57, HBA 5, HBD 2, PSA 69.73, QED 0.52
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QOSLZXBFHVKKRI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.69, ALogP 7.14, HBA 5, HBD 2, PSA 69.73, QED 0.26
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: ICIKLYFRSARBSE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.58, ALogP 6.81, HBA 4, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCOCC2)cc1F
InChIKey: AVTIUHMIDMYSCF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.54, ALogP 5.79, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): CN(C)Cc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
InChIKey: ONQDESOFKJMXHM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 436.53, ALogP 6.02, HBA 4, HBD 2, PSA 66.49, QED 0.5