lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1OC=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C
InChIKey: HEDVRZZOBZFHBU-QYQUYBGJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.6, ALogP 5.96, HBA 4, HBD 0, PSA 41.9, QED 0.57
Compound (SMILES): C=C1OC(CC)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)c(F)c3)C[C@@]12C
InChIKey: ZPVXFZZEEBNOSH-YVAAILABSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.6, ALogP 6.83, HBA 4, HBD 0, PSA 47.89, QED 0.48
Compound (SMILES): C=C1OC(C)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)c(F)c3)C[C@@]12C
InChIKey: DVIBYGTZNAJRGB-IOQHNNRJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activity
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 461.58, ALogP 6.43, HBA 4, HBD 0, PSA 47.89, QED 0.51
Compound (SMILES): N[C@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@H]1C(=O)N1CCCC1
InChIKey: XPDKADMHVWEDIP-CABCVRRESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 355.4, ALogP -0.32, HBA 7, HBD 1, PSA 110.24, QED 0.81
Compound (SMILES): N[C@H]1CN(C(=O)c2ccc3ncccc3c2)C[C@H]1C(=O)N1CCCC1
InChIKey: PJNRCHOZYOKCRO-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 338.41, ALogP 1.26, HBA 4, HBD 1, PSA 79.53, QED 0.89
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: HQBHTMAZUORBNX-WDZFZDKYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.35, ALogP 2.25, HBA 5, HBD 2, PSA 83.03, QED 0.71
Compound (SMILES): N[C@H]1CN(C(=O)c2ccc(-n3cncn3)cc2)C[C@H]1C(=O)N1CCCC1
InChIKey: SRZMXUXMNPIUQE-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.41, ALogP 0.29, HBA 6, HBD 1, PSA 97.35, QED 0.85
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2ccccc12
InChIKey: VVGVKIOAKXRIHZ-GHXNOFRVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 323.38, ALogP 2.26, HBA 6, HBD 1, PSA 72.17, QED 0.74
Compound (SMILES): N[C@H]1CN(C(=O)c2ccc3ncsc3c2)C[C@H]1C(=O)N1CCCC1
InChIKey: ZAUSYVOHDJOJCH-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.44, ALogP 1.32, HBA 5, HBD 1, PSA 79.53, QED 0.89
Compound (SMILES): N[C@H]1CN(C(=O)c2cc3ccccc3cn2)C[C@H]1C(=O)N1CCCC1
InChIKey: GDAWAZUHXHQFEX-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 338.41, ALogP 1.26, HBA 4, HBD 1, PSA 79.53, QED 0.89
Compound (SMILES): N[C@H]1CN(C(=O)c2cnc3ccccc3c2)C[C@H]1C(=O)N1CCCC1
InChIKey: KNISHLONFNCZED-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 338.41, ALogP 1.26, HBA 4, HBD 1, PSA 79.53, QED 0.89
Compound (SMILES): N[C@H]1CN(C(=O)c2cc3ccccc3s2)C[C@H]1C(=O)N1CCCC1
InChIKey: BKWROXBEEWYTNI-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 343.45, ALogP 1.92, HBA 4, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): N[C@H]1CN(C(=O)c2ccc3ccccc3c2)C[C@H]1C(=O)N1CCCC1
InChIKey: VTADTKXFQBWRPB-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.42, ALogP 1.86, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): N[C@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)C[C@H]1C(=O)N1CCCC1
InChIKey: OXMNNXNJYBRVAW-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 361.83, ALogP 2.11, HBA 4, HBD 1, PSA 79.78, QED 0.89
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2ccc(F)cc12
InChIKey: XFGZORPCJCTYDR-XGICHPGQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 341.37, ALogP 2.39, HBA 6, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2ccc(Cl)cc12
InChIKey: PKBGHIWSNWAEPU-XGICHPGQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.83, ALogP 2.91, HBA 6, HBD 1, PSA 72.17, QED 0.72
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1c[nH]c2ccc(Cl)cc12
InChIKey: PUSFJFQVIPADDX-WCIBSUBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 343.8, ALogP 2.9, HBA 5, HBD 2, PSA 83.03, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: SLKNSIZGOKRHHJ-MLPAPPSSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.41, ALogP 2.26, HBA 7, HBD 1, PSA 81.4, QED 0.73
Compound (SMILES): O=C(O)Cn1cc(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: DZTFJQARHHRPJX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 466.53, ALogP 4.3, HBA 4, HBD 1, PSA 79.61, QED 0.4
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2ccc(C#N)cc12
InChIKey: QZAGARZFFJBVAX-MLPAPPSSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 348.39, ALogP 2.13, HBA 7, HBD 1, PSA 95.96, QED 0.72
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(F)c12
InChIKey: ADIQIFNAYVHQDY-POHAHGRESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 341.37, ALogP 2.39, HBA 6, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): [3H]c1cc([3H])cc(CN(CCc2cn(CC(=O)O)c3ccccc23)S(=O)(=O)c2ccc(F)cc2)c1
InChIKey: DZTFJQARHHRPJX-IPKYPDTESA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]TRQ11238 from human CRTH2 receptor expressed in HEK293 cells
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 466.53, ALogP 4.3, HBA 4, HBD 1, PSA 79.61, QED 0.4
Compound (SMILES): N[C@H]1CN(Cc2cnc3ccccc3c2)C[C@H]1C(=O)N1CCCC1
InChIKey: NLRRGTULLCRUNA-SJORKVTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 324.43, ALogP 1.62, HBA 4, HBD 1, PSA 62.46, QED 0.93
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(Cl)c12
InChIKey: NQFAOFPAXDMZDA-POHAHGRESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 357.83, ALogP 2.91, HBA 6, HBD 1, PSA 72.17, QED 0.72
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(Br)c12
InChIKey: YAOBOBHCXFOLTN-POHAHGRESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.28, ALogP 3.02, HBA 6, HBD 1, PSA 72.17, QED 0.67
Compound (SMILES): COc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: GZJNVFRUBWTLHR-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.41, ALogP 2.26, HBA 7, HBD 1, PSA 81.4, QED 0.73
Compound (SMILES): N[C@H]1CN(Cc2ccc(-n3cnnn3)cc2)C[C@H]1C(=O)N1CCCC1
InChIKey: ZMVRUCRGLAMXCW-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.42, ALogP 0.04, HBA 7, HBD 1, PSA 93.17, QED 0.84
Compound (SMILES): CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: HELZIKAUHCHWMC-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 367.43, ALogP 2.65, HBA 7, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(C)c12
InChIKey: WPMQUOZBXYBLOJ-GHXNOFRVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 337.41, ALogP 2.56, HBA 6, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): COc1ccc2c(c(/C=C3\C(=O)NN=C3c3snnc3C)cn2C)c1Br
InChIKey: YNRNVJNBIDFYIU-POHAHGRESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.3, ALogP 3.03, HBA 7, HBD 1, PSA 81.4, QED 0.65
Compound (SMILES): COc1cccc2c(/C=C3\C(=O)NN=C3c3snnc3C)cn(C)c12
InChIKey: UJVHNUWHGXOPPU-GHXNOFRVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.41, ALogP 2.26, HBA 7, HBD 1, PSA 81.4, QED 0.73
Compound (SMILES): COc1ccc(OC)c2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: FFERGHVGBWVHKE-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.43, ALogP 2.27, HBA 8, HBD 1, PSA 90.63, QED 0.7
Compound (SMILES): N[C@H]1CN(Cc2ccc(-n3cncn3)cc2)C[C@H]1C(=O)N1CCCC1
InChIKey: FMAPRDREHYFIMQ-SJORKVTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 340.43, ALogP 0.65, HBA 6, HBD 1, PSA 80.28, QED 0.88
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2cc(F)ccc21
InChIKey: NCLSDCBRNPUAOD-WCIBSUBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 327.34, ALogP 2.09, HBA 6, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2cc(Cl)ccc21
InChIKey: NVTQMOXCVPJULX-WCIBSUBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 343.8, ALogP 2.6, HBA 6, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2cc(C#N)ccc21
InChIKey: FWORIRVHTUHCLZ-XGICHPGQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 334.36, ALogP 1.82, HBA 7, HBD 1, PSA 95.96, QED 0.72
Compound (SMILES): COC(=O)c1ccc2c(c1)c(/C=C1\C(=O)NN=C1c1cnns1)cn2C
InChIKey: LKPKISSGUDOKQE-SDQBBNPISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 367.39, ALogP 1.73, HBA 8, HBD 1, PSA 98.47, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)NN=C1c1cnns1)cn2C
InChIKey: XVIMHCDAWLQYMQ-XGICHPGQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 339.38, ALogP 1.96, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2cc(Br)ccc21
InChIKey: YTWDDCKDXYRRKH-WCIBSUBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.25, ALogP 2.71, HBA 6, HBD 1, PSA 72.17, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)c(/C=C1\C(=O)NN=C1c1cnns1)cn2C
InChIKey: CRSNPMQYYRHGKV-SDQBBNPISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 323.38, ALogP 2.26, HBA 6, HBD 1, PSA 72.17, QED 0.74
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2c(F)cccc21
InChIKey: ANIQYBXNDQTDDI-UITAMQMPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.34, ALogP 2.09, HBA 6, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(C2SCC(=O)N2c2ccccc2)cc1
InChIKey: RUZSSDOKRZZSMH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 96100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 333.43, ALogP 2.87, HBA 4, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(C2SCC(=O)N2c2ccc(F)cc2)cc1
InChIKey: LONXUDVWONZAOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.42, ALogP 3.01, HBA 4, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)CSC2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HYUCGYXDBKSSCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 347.46, ALogP 3.18, HBA 4, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2c(Cl)cccc21
InChIKey: GALKTCBMIDPLTN-UITAMQMPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.8, ALogP 2.6, HBA 6, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)CSC2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: WZFFYRKWUPDJEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 2.88, HBA 5, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2c(Br)cccc21
InChIKey: MNWXBITVQKJCIF-UITAMQMPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.25, ALogP 2.71, HBA 6, HBD 1, PSA 72.17, QED 0.69
Compound (SMILES): COc1cccc2c1c(/C=C1\C(=O)NN=C1c1cnns1)cn2C
InChIKey: BEMKTIRWTGKWRB-POHAHGRESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.38, ALogP 1.96, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1cnns1)cn2C
InChIKey: WWDMPUVOBXDTKG-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.41, ALogP 2.35, HBA 7, HBD 1, PSA 81.4, QED 0.73
Compound (SMILES): COC(=O)c1cccc2c1c(/C=C1\C(=O)NN=C1c1cnns1)cn2C
InChIKey: CHHYWVYIXCYGNO-WDZFZDKYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 367.39, ALogP 1.73, HBA 8, HBD 1, PSA 98.47, QED 0.56
Compound (SMILES): N#Cc1cc(CN2C[C@H](N)[C@H](C(=O)N3CCCC3)C2)ccc1F
InChIKey: RAUXJRPTFVFYJX-ZBFHGGJFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 316.38, ALogP 1.08, HBA 4, HBD 1, PSA 73.36, QED 0.91
Compound (SMILES): N[C@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1C(=O)N1CCCC1
InChIKey: ZEWAIPRWPQISNU-DOMZBBRYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.36, ALogP 1.35, HBA 3, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): COc1ccc2c(c(/C=C3\C(=O)NN=C3c3cnns3)cn2C)c1Br
InChIKey: YVJPQWFIQZMVQV-UITAMQMPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.28, ALogP 2.72, HBA 7, HBD 1, PSA 81.4, QED 0.66
Compound (SMILES): N#Cc1ccc(CN2C[C@H](N)[C@H](C(=O)N3CCCC3)C2)cc1
InChIKey: MPPNBDLETVYQLF-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.39, ALogP 0.94, HBA 4, HBD 1, PSA 73.36, QED 0.9
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2ccc(Cl)cc21
InChIKey: JUWFJUSPYOGXKH-WCIBSUBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 343.8, ALogP 2.6, HBA 6, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): Cc1cc(Br)c2c(/C=C3\C(=O)NN=C3c3cnns3)cn(C)c2c1
InChIKey: IMFTXSUWRURJLF-YHYXMXQVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.28, ALogP 3.02, HBA 6, HBD 1, PSA 72.17, QED 0.67
Compound (SMILES): CC(c1ccc([N+](=O)[O-])cc1)N1C[C@H](N)[C@H](C(=O)N2CCCC2)C1
InChIKey: FVEPPGNZFFPAJK-AGIABQAESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 332.4, ALogP 1.54, HBA 5, HBD 1, PSA 92.71, QED 0.67
Compound (SMILES): COc1ccc(OC)c2c1c(/C=C1\C(=O)NN=C1c1cnns1)cn2C
InChIKey: PFJWHQQZZYIQAN-POHAHGRESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.41, ALogP 1.96, HBA 8, HBD 1, PSA 90.63, QED 0.71
Compound (SMILES): N[C@H]1CN(Cc2ccc(-c3csnn3)cc2)C[C@H]1C(=O)N1CCCC1
InChIKey: FLSQVTUPJGNXGP-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 357.48, ALogP 1.59, HBA 6, HBD 1, PSA 75.35, QED 0.9
Compound (SMILES): N#Cc1ccc(CN2C[C@H](N)[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1
InChIKey: QONRPPGXQQPLCT-BBWFWOEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 323.4, ALogP 0.83, HBA 5, HBD 1, PSA 97.15, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CN(Cc2ccc(-n3cncn3)cc2)C[C@@H]1N
InChIKey: VJDCPXRVPLDANO-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 365.44, ALogP 0.54, HBA 7, HBD 1, PSA 104.07, QED 0.85
Compound (SMILES): Cn1nccc1-c1ccc(CN2C[C@H](N)[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1
InChIKey: RAOGUJXMVYVYOY-OTWHNJEPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 378.48, ALogP 1.36, HBA 6, HBD 1, PSA 91.18, QED 0.87
Compound (SMILES): N#Cc1cc(CN2C[C@H](N)[C@H](C(=O)N3CCC[C@H]3C#N)C2)ccc1F
InChIKey: NRYYTYMJNQVITG-UXLLHSPISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 341.39, ALogP 0.97, HBA 5, HBD 1, PSA 97.15, QED 0.88
Compound (SMILES): Cc1ncn(-c2ccc(CN3C[C@H](N)[C@H](C(=O)N4CCC[C@H]4C#N)C3)cc2)n1
InChIKey: GKLKDWYNLKARAH-OTWHNJEPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 379.47, ALogP 0.85, HBA 7, HBD 1, PSA 104.07, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CN(Cc2ccc(-n3nccn3)cc2)C[C@@H]1N
InChIKey: DXEQWPUVUGAUOC-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 365.44, ALogP 0.54, HBA 7, HBD 1, PSA 104.07, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CN(Cc2cnc3ccccc3c2)C[C@@H]1N
InChIKey: BRKWTQYLJCTHLG-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 349.44, ALogP 1.51, HBA 5, HBD 1, PSA 86.25, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CN(Cc2ccc(-c3ccn[nH]3)cc2)C[C@@H]1N
InChIKey: RUZHNUBTFCTKON-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 364.45, ALogP 1.35, HBA 5, HBD 2, PSA 102.04, QED 0.85
Compound (SMILES): Cc1nnc(-c2ccc(CN3C[C@H](N)[C@H](C(=O)N4CCC[C@H]4C#N)C3)cc2)o1
InChIKey: VFSLWMDPHBMMRV-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 380.45, ALogP 1.32, HBA 7, HBD 1, PSA 112.28, QED 0.85
Compound (SMILES): Cn1cc(-c2ccc(CN3C[C@H](N)[C@H](C(=O)N4CCC[C@H]4C#N)C3)cc2)cn1
InChIKey: ROTVVBCKEQTVTM-ZCNNSNEGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.48, ALogP 1.36, HBA 6, HBD 1, PSA 91.18, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CN(Cc2ccc(-c3csnn3)cc2)C[C@@H]1N
InChIKey: QGXOFEQXIHYJAU-BBWFWOEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.49, ALogP 1.48, HBA 7, HBD 1, PSA 99.14, QED 0.86
Compound (SMILES): CC(c1ccc(-n2cncn2)cc1)N1C[C@H](N)[C@H](C(=O)C2CCC[C@H]2C#N)C1
InChIKey: GMUSEACGICDWLH-ORIUJFAFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.48, ALogP 2.1, HBA 7, HBD 1, PSA 100.83, QED 0.85
Compound (SMILES): N#Cc1ccc2c(c1)CCC2N1C[C@H](N)[C@H](C(=O)C2CCC[C@H]2C#N)C1
InChIKey: ZAWGLJVNJZBVID-GYHBMFOOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 348.45, ALogP 2.31, HBA 5, HBD 1, PSA 93.91, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCC1C(=O)[C@@H]1CN(C2CCOc3ccccc32)C[C@@H]1N
InChIKey: AXLLQKGXUYCBGM-CESNZTBESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 339.44, ALogP 2.28, HBA 5, HBD 1, PSA 79.35, QED 0.91
Compound (SMILES): CC(c1ccc(C#N)cc1)N1C[C@H](N)[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: NIUDDYDKJLAUNZ-ZKVVCRCRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 337.43, ALogP 1.39, HBA 5, HBD 1, PSA 97.15, QED 0.9
Compound (SMILES): Cc1nnc(-c2ccc(CN3C[C@H](N)[C@H](C(=O)C4[C@H](C#N)CC[C@@H]4F)C3)cc2)o1
InChIKey: GLQHCPXGHYBHBQ-YMNIQUSHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 397.45, ALogP 2.26, HBA 7, HBD 1, PSA 109.04, QED 0.82
Compound (SMILES): Cc1cc(CN2C[C@H](N)[C@H](C(=O)C3CCC[C@H]3C#N)C2)ccc1C#N
InChIKey: FWKUWRLCCHFYDK-GWAVRBHSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 336.44, ALogP 2.13, HBA 5, HBD 1, PSA 93.91, QED 0.91
Compound (SMILES): Cc1cc(CN2C[C@H](N)[C@H](C(=O)C3CCC[C@H]3C#N)C2)cc(C)c1C#N
InChIKey: XFLMPAVFJGLLHK-NGWLPYQTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 350.47, ALogP 2.44, HBA 5, HBD 1, PSA 93.91, QED 0.9
Compound (SMILES): CCc1cc(CN2C[C@H](N)[C@H](C(=O)C3CCC[C@H]3C#N)C2)cc(CC)c1C#N
InChIKey: FOSWPQIMJGEVET-ALYOVRGDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 378.52, ALogP 2.95, HBA 5, HBD 1, PSA 93.91, QED 0.82
Compound (SMILES): Cc1cc(CN2C[C@H](N)[C@H](C(=O)C3CCC[C@H]3C#N)C2)ccc1-n1cncn1
InChIKey: WWBBXKLXGXOTBS-GWAVRBHSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 378.48, ALogP 1.84, HBA 7, HBD 1, PSA 100.83, QED 0.85
Compound (SMILES): Cc1cc(-n2cncn2)ccc1CN1C[C@H](N)[C@H](C(=O)C2CCC[C@H]2C#N)C1
InChIKey: QRDMJEUCDSUYOE-PCOGOWJDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 378.48, ALogP 1.84, HBA 7, HBD 1, PSA 100.83, QED 0.85
Compound (SMILES): CCCCCc1cc(O)c2c(c1)CC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CGZLXAWPOJSOQB-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.5, ALogP 6.15, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](O)[C@@H]1CCCN1C3
InChIKey: JWHWLMNMGLICQZ-UUOWRZLLSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 409.48, ALogP 4.04, HBA 6, HBD 1, PSA 60.39, QED 0.66
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3ccccc3)CN(C3CCCC3)C2)CC1
InChIKey: HIJUGYAVUFBZEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 491.66, ALogP 5.01, HBA 5, HBD 0, PSA 62.62, QED 0.51
Compound (SMILES): CC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C2CCCC2)C4)CC1
InChIKey: ZGHROMVKNAMFRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 351.49, ALogP 4.3, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](O)[C@@H]1CCCN1C3
InChIKey: JWHWLMNMGLICQZ-MHECFPHRSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 409.48, ALogP 4.04, HBA 6, HBD 1, PSA 60.39, QED 0.66
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CN(C3CCCC3)C2)CC1
InChIKey: CHQPXDFUARELSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 365.52, ALogP 4.31, HBA 3, HBD 0, PSA 28.48, QED 0.79
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: UUWBDBIJAAXIMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.56, ALogP 4.96, HBA 3, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3Cc3ccccc3)CN(C3CCCC3)C2)CC1
InChIKey: WSRONXQDDJEMCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 441.62, ALogP 5.82, HBA 3, HBD 0, PSA 28.48, QED 0.51
Compound (SMILES): COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1O)CN1CCC[C@H]1[C@H]3O
InChIKey: OOHJIHBAUQYQJY-GAJHUEQPSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 3.74, HBA 6, HBD 2, PSA 71.39, QED 0.66
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CN(C3CCCC3)C2)CC1
InChIKey: BLZFLSJJUBJAPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.59, ALogP 3.58, HBA 5, HBD 0, PSA 62.62, QED 0.75
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: HNKJMZFHXMPYMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 443.61, ALogP 3.97, HBA 5, HBD 0, PSA 62.62, QED 0.72
Compound (SMILES): COc1ccc2c3c(c4cc(OC)c(O)cc4c2c1)C[N+]1([O-])CCC[C@H]1[C@H]3O
InChIKey: KYCJLNMNKCNMOB-FQCMXHLOSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 381.43, ALogP 3.74, HBA 5, HBD 2, PSA 81.98, QED 0.4
Compound (SMILES): COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[N+]1([O-])CCC[C@H]1[C@@H]3O
InChIKey: SHQULSXBVKOENG-OSAZCDQKSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.46, ALogP 4.04, HBA 5, HBD 1, PSA 70.98, QED 0.41
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CN(C3CCCC3)C2)CC1
InChIKey: ANQINLYEJKOAGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.64, ALogP 4.36, HBA 5, HBD 0, PSA 62.62, QED 0.68
Compound (SMILES): COc1ccc2c3c(c4cc(OC)c(O)cc4c2c1)CN1CCC[C@@H]1C3
InChIKey: DACRWRGHESRUQW-CYBMUJFWSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.43, ALogP 4.24, HBA 4, HBD 1, PSA 41.93, QED 0.7
Compound (SMILES): COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCC[C@H]1[C@@H]3O
InChIKey: LAWAARLALKUFQQ-CVDCTZTESA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.46, ALogP 4.03, HBA 5, HBD 1, PSA 51.16, QED 0.7
Compound (SMILES): COc1ccc2c3c(c4cc(OC)c(O)cc4c2c1)CN1CCC[C@H]1[C@H]3O
InChIKey: CMFIDYCYVJWPPL-PGRDOPGGSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.43, ALogP 3.73, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C3CC3)CN(C3CCCC3)C2)CC1
InChIKey: ZQIRIKUSALQZQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 455.62, ALogP 4.11, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: KXWKFHVIYLHKHE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 457.64, ALogP 4.36, HBA 5, HBD 0, PSA 62.62, QED 0.67
Compound (SMILES): CC(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: BLMFCUBJOMEWGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 2331 nM (pChEMBL 5.630000114440918)
Descriptors: MW 393.53, ALogP 4.43, HBA 4, HBD 0, PSA 45.55, QED 0.76
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCCCC4)ccc31)CN(C1CCCC1)C2
InChIKey: KXAJDCGDONSRLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.59, ALogP 3.72, HBA 5, HBD 0, PSA 62.62, QED 0.74
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(F)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: YLJBAIQQTOWVSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 2914 nM (pChEMBL 5.539999961853027)
Descriptors: MW 447.58, ALogP 3.67, HBA 5, HBD 0, PSA 62.62, QED 0.72
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCOCC4)ccc31)CN(C1CCCC1)C2
InChIKey: JLIFAVMXLTWROR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 431.56, ALogP 2.57, HBA 6, HBD 0, PSA 71.85, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OC)c(OC)cc1C1CN3CCC[C@H]3C=C21
InChIKey: AVTCXJVXWDPCND-PVCZSOGJSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 393.48, ALogP 4.35, HBA 5, HBD 0, PSA 40.16, QED 0.77
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(OC)CC4)ccc31)CN(C1CCCC1)C2
InChIKey: ICRCDAZBGGLEAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 2131 nM (pChEMBL 5.670000076293945)
Descriptors: MW 459.61, ALogP 3.35, HBA 6, HBD 0, PSA 71.85, QED 0.69
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)C(C)C)ccc31)CN(C1CCCC1)C2
InChIKey: AORWKJYDURSPEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 7222 nM (pChEMBL 5.139999866485596)
Descriptors: MW 417.58, ALogP 3.58, HBA 5, HBD 0, PSA 62.62, QED 0.75
Compound (SMILES): CCCCN(C)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CN(C2CCCC2)C1
InChIKey: OZLHJBSTXWDJKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 431.6, ALogP 3.97, HBA 5, HBD 0, PSA 62.62, QED 0.67
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)CCC(C)C)ccc31)CN(C1CCCC1)C2
InChIKey: YLLLJPQMVLRJGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 445.63, ALogP 4.22, HBA 5, HBD 0, PSA 62.62, QED 0.64
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)C2
InChIKey: BHSKDPVGAWQFCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 445.59, ALogP 2.82, HBA 6, HBD 0, PSA 71.85, QED 0.72
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)C2
InChIKey: ATSXTPFBFRFWLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 3021 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.61, ALogP 3.21, HBA 6, HBD 0, PSA 71.85, QED 0.7
Compound (SMILES): N[C@H]1CN(C(=O)c2cnc3ccccc3n2)C(=O)[C@H]1C(=O)N1CCCC1
InChIKey: YHDXPJNBYWVGGO-XHDPSFHLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.38, ALogP 0.18, HBA 6, HBD 1, PSA 109.49, QED 0.61
Compound (SMILES): N[C@@H]1CN(C(=O)c2cnc3ccccc3n2)C(=O)[C@@H]1C(=O)N1CCCC1
InChIKey: YHDXPJNBYWVGGO-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 353.38, ALogP 0.18, HBA 6, HBD 1, PSA 109.49, QED 0.61
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCCO1)C2
InChIKey: WFSIPPRGSJMRMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 6183 nM (pChEMBL 5.210000038146973)
Descriptors: MW 459.61, ALogP 3.55, HBA 6, HBD 0, PSA 71.85, QED 0.7
Compound (SMILES): C=CCN1Cc2c(n(S(=O)(=O)CC)c3ccc(C(=O)N4CCC(C)CC4)cc23)C1
InChIKey: MORUSKYOVHFQPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.56, ALogP 3.21, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2snnc2-c2ccccc2)c2c(Br)cccc21
InChIKey: XMYFZLDDVDXHJO-UVTDQMKNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.35, ALogP 4.38, HBA 6, HBD 1, PSA 72.17, QED 0.46
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(C)C)C2
InChIKey: JXFZJRGBOGXXQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 417.58, ALogP 3.44, HBA 5, HBD 0, PSA 62.62, QED 0.76
Compound (SMILES): CCCN1Cc2c(n(S(=O)(=O)CC)c3ccc(C(=O)N4CCC(C)CC4)cc23)C1
InChIKey: IUOUKGJDVHEAEX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.58, ALogP 3.44, HBA 5, HBD 0, PSA 62.62, QED 0.75
Compound (SMILES): CCCCN1Cc2c(n(S(=O)(=O)CC)c3ccc(C(=O)N4CCC(C)CC4)cc23)C1
InChIKey: ISSNENYWKIQAMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.6, ALogP 3.83, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)C2
InChIKey: FXQWXZXBOMJWJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 429.59, ALogP 3.44, HBA 5, HBD 0, PSA 62.62, QED 0.73
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CCCCC1)C2
InChIKey: WJUVSNCUWAFSTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 471.67, ALogP 4.61, HBA 5, HBD 0, PSA 62.62, QED 0.64
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)NN=C2c2snnc2C)[nH]1
InChIKey: HXVGCOZGMJBHNF-UITAMQMPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 287.35, ALogP 1.71, HBA 5, HBD 2, PSA 83.03, QED 0.82
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CCC1CCCCC1)C2
InChIKey: FEUXDLQSDABYEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 2742 nM (pChEMBL 5.559999942779541)
Descriptors: MW 485.69, ALogP 5, HBA 5, HBD 0, PSA 62.62, QED 0.58
Compound (SMILES): O=C1NN=C(c2cnns2)/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: DKPKKVLRRXQGRH-POHAHGRESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 299.36, ALogP 1.66, HBA 5, HBD 2, PSA 83.03, QED 0.83
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccccc1)C2
InChIKey: VHLATDWBMBTJCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.62, ALogP 4.23, HBA 5, HBD 0, PSA 62.62, QED 0.57
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
InChIKey: GKGCLPKLLFABEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.36, ALogP 2.55, HBA 6, HBD 1, PSA 74.79, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccco1
InChIKey: KDQLWCWVKPPGQU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.33, ALogP 2.21, HBA 6, HBD 2, PSA 83.58, QED 0.65