lovingscience/chembl-v37-raw-activities huggingface dataset:
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 = 4365.16 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 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 583.69, ALogP 3.12, HBA 11, HBD 1, PSA 135.68, QED 0.2
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 = 50.12 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 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 451.49, ALogP 2.89, HBA 11, HBD 3, PSA 139.7, QED 0.23
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 = 38.9 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 = 29.51 nM (pChEMBL 7.53000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 2.56 nM (pChEMBL 8.59000015258789)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 1278 nM (pChEMBL 5.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 1118 nM (pChEMBL 5.949999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 2432 nM (pChEMBL 5.610000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 7.22 nM (pChEMBL 8.140000343322754)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.62, ALogP 4.68, HBA 5, HBD 1, PSA 68.4, QED 0.67
Compound (SMILES): CCCC(Nc1cnc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: JYBVCXGFJLXTCP-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.46, ALogP 3.84, HBA 7, HBD 3, PSA 122.03, QED 0.41
Compound (SMILES): CCCC(Oc1ccc(-n2cc3ccccc3n2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: FNTGKGUQJOVZES-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.53, ALogP 5.15, HBA 5, HBD 2, PSA 93.45, QED 0.34
Compound (SMILES): CCCC(Oc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: WABICJZHMMDLSC-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
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: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 477.44, ALogP 3.81, HBA 7, HBD 2, PSA 119.23, QED 0.46
Compound (SMILES): CCCC(Oc1ccc(-n2cc(F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: BSIHWVZFJPPICH-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 425.46, ALogP 4.14, HBA 5, HBD 2, PSA 93.45, QED 0.51
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 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 = 14 nM (pChEMBL 7.849999904632568)
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: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 489.49, ALogP 5.32, HBA 5, HBD 2, PSA 93.45, QED 0.4
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
InChIKey: MDNZIGDKCDGDNH-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to factor-11a (unknown origin)
Measurement: Ki > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 512.63, ALogP 7.68, HBA 4, HBD 2, PSA 66.49, QED 0.27
Compound (SMILES): CC(C)CN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)CC1
InChIKey: YOLYNCYHXFKXEH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 548.7, ALogP 7.7, HBA 5, HBD 2, PSA 75.72, QED 0.29
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3cccc4cccnc34)CC2)[C@H]1c1ccccc1
InChIKey: REUQDXNRIHMJKE-HFMPRLQTSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.55, ALogP 5.25, HBA 4, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccnc4cccnc34)CC2)[C@H]1c1ccccc1
InChIKey: HJUQWFCFPAEZGB-YDHSSHFGSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 444.54, ALogP 4.64, HBA 5, HBD 1, PSA 84.42, QED 0.63
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccnc4cc(F)cnc34)CC2)[C@H]1c1ccccc1
InChIKey: NKPDQKILCAOJCZ-YDHSSHFGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by luminescence assay
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 462.53, ALogP 4.78, HBA 5, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cccnc43)CC2)[C@H]1c1ccccc1
InChIKey: VERJHOAQBPYQNX-LNLFQRSKSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.49, ALogP 4.18, HBA 5, HBD 1, PSA 80.22, QED 0.71
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)ccc43)CC2)[C@H]1c1ccccc1
InChIKey: JLUWGYRKHZWQDW-IPJJNNNSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.51, ALogP 4.66, HBA 5, HBD 1, PSA 91.12, QED 0.65
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(C#N)cccc43)CC2)[C@H]1c1ccccc1
InChIKey: VJWOVHIEGPXVQC-IPJJNNNSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 430.51, ALogP 4.66, HBA 5, HBD 1, PSA 91.12, QED 0.65
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)c(F)cc43)CC2)[C@H]1c1ccccc1
InChIKey: KOIGSPGBVAOKRC-SPEDKVCISA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) using histone as substrate after 1 hr by luminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.5, ALogP 4.8, HBA 5, HBD 1, PSA 91.12, QED 0.62
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(F)c(C#N)ccc43)CC2)[C@H]1c1ccccc1
InChIKey: GTRSBOPVOQICBF-SPEDKVCISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 448.5, ALogP 4.8, HBA 5, HBD 1, PSA 91.12, QED 0.62
Compound (SMILES): CC1(C)OC(=O)N(c2ccc(C(=O)Nc3cccc4cccnc34)cc2)[C@H]1c1ccccc1
InChIKey: LUYWAGVRXKSNLL-DEOSSOPVSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin) using histone as substrate after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 5.96, HBA 4, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): CC1(C)OC(=O)N(c2ccc(C(=O)Nc3ccnc4cccnc34)cc2)[C@H]1c1ccccc1
InChIKey: ZNAKJYRBQMWNHT-QHCPKHFHSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.49, ALogP 5.36, HBA 5, HBD 1, PSA 84.42, QED 0.46
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](C(=O)Nc3cccc4cccnc34)CC2)[C@H]1c1ccccc1
InChIKey: AMYVNCAWBFVJCR-HFMPRLQTSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 443.55, ALogP 5.7, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: LNENLABLFGGAFF-BHIFYINESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabilization by sypro orange dye based thermal shift assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 446.5, ALogP 3.3, HBA 4, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(S(C)(=O)=O)CC3)n2)n[nH]1
InChIKey: OEQWYBMMCJIJKN-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.54, ALogP 2.18, HBA 9, HBD 3, PSA 132.03, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCNCC3)n2)n[nH]1
InChIKey: DLAKFNPHZDVWQL-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.45, ALogP 2.51, HBA 8, HBD 4, PSA 106.68, QED 0.49
Compound (SMILES): Cc1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)s1
InChIKey: BGCLPDIMXFCTKK-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.48, ALogP 3.06, HBA 10, HBD 2, PSA 100.98, QED 0.61
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: TXSZBYPJUSXOFM-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 433.42, ALogP 2.03, HBA 10, HBD 3, PSA 126, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: HHTFIAAQLAURTD-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.42, ALogP 2.33, HBA 9, HBD 3, PSA 116.77, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: NFYAORHLODKCQX-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.41, ALogP 2.3, HBA 9, HBD 2, PSA 113.97, QED 0.62
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: GRFHCJSWTCLQRZ-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.44, ALogP 2.93, HBA 8, HBD 3, PSA 103.88, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: CYEHXFRTKYDPLR-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.42, ALogP 2.9, HBA 8, HBD 2, PSA 101.08, QED 0.63
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cc3F)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: DDRVJAFCXMDEJM-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 TEL domain (unknown origin) transfected in mouse Ba/F3 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.43, ALogP 3.07, HBA 8, HBD 3, PSA 103.88, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cc3F)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: CIYADEJAXJTPOH-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.41, ALogP 3.04, HBA 8, HBD 2, PSA 101.08, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)cc(N3CCOCC3)n2)n[nH]1
InChIKey: FSGWUHMHSBTDLW-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.43, ALogP 2.19, HBA 9, HBD 3, PSA 116.77, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(Cl)c(N3CCOCC3)n2)n[nH]1
InChIKey: CAVXKRYGYMMNGC-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.89, ALogP 3.45, HBA 8, HBD 3, PSA 103.88, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCS(=O)(=O)CC3)n2)n[nH]1
InChIKey: VUTANNSKXVAAIF-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.5, ALogP 2.33, HBA 9, HBD 3, PSA 128.79, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(C)CC3)n2)n[nH]1
InChIKey: LIBIKEQDGUDLLZ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.48, ALogP 2.85, HBA 8, HBD 3, PSA 97.89, QED 0.55
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: FDQAIYCCCNPFJT-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant cathepsin-K (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 426.52, ALogP 1.62, HBA 5, HBD 4, PSA 136.54, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: NKQIXAJNNAGYCR-UIOOFZCWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 502.62, ALogP 3.29, HBA 5, HBD 4, PSA 136.54, QED 0.27
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccc(N)c2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: CWWZUEUMWSLBBF-UIOOFZCWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 517.63, ALogP 2.87, HBA 6, HBD 5, PSA 162.56, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: APBQDXVAHFRLOH-UIOOFZCWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 537.06, ALogP 3.94, HBA 5, HBD 4, PSA 136.54, QED 0.25
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: BGXRPFLJHLPYPK-ACHIHNKUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 578.71, ALogP 4.96, HBA 5, HBD 4, PSA 136.54, QED 0.16
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: QVSGVZXBAFKBMA-GOTSBHOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin-S (unknown origin) using Z-Val-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.64, ALogP 3.35, HBA 6, HBD 4, PSA 136.54, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZAECRZKMCOYFJV-RQJUBWCJSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of GST-fused Csk (unknown origin) expressed in Escherichia coli using polyE4Y as substrate after 20 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1712.02
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1Br
InChIKey: PIYGEYCSIDQPBD-KRXBUXKQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.18, ALogP 4.06, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1Br
InChIKey: ISLGHLSSZNWKCG-QHHAFSJGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.18, ALogP 3.77, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(Br)c2)c(O)c1
InChIKey: PCFCHKZLDOEQDT-XVNBXDOJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.21, ALogP 4.07, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1Br
InChIKey: KTDRYXACAFZEBC-KRXBUXKQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.17, ALogP 4.49, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccs2)cc1Br
InChIKey: HTYUMEFJERFJPJ-GQCTYLIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.21, ALogP 4.42, HBA 3, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccco2)cc1Br
InChIKey: JNBYOHQMQXHSFL-GQCTYLIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.14, ALogP 3.95, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: HIPXDZALQQNVAB-IRXDYDNUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.48, ALogP 0.35, HBA 6, HBD 5, PSA 165.22, QED 0.31
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: JPXCEYCZUQKTHN-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 465.55, ALogP 2.1, HBA 5, HBD 5, PSA 152.33, QED 0.26
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: GSPQZQRTEUXRPA-DQEYMECFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.59, ALogP 2.79, HBA 4, HBD 4, PSA 127.31, QED 0.3
Compound (SMILES): CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: UBJQAFORORRPEQ-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.56, ALogP 1.19, HBA 5, HBD 4, PSA 130.55, QED 0.37
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(N)=O
InChIKey: RIUXOOXNMDPINR-WMZOPIPTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.48, ALogP 0.52, HBA 5, HBD 4, PSA 140.2, QED 0.41
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCN1)C(N)=O
InChIKey: IQNUYTLWMRXACS-RGBJRUIASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.53, ALogP -0.04, HBA 5, HBD 5, PSA 139.34, QED 0.33
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: SDYIIAPKIAEBGD-DTXPUJKBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 612.73, ALogP 2.83, HBA 6, HBD 6, PSA 181.43, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UJEVZHVDCODXMU-SDHOMARFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 539.68, ALogP 2.15, HBA 6, HBD 5, PSA 165.64, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YURMAOFMJXJEJG-HJOGWXRNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 582.71, ALogP 0.37, HBA 7, HBD 8, PSA 227.54, QED 0.07