lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4C)CC3)c2cc1OC
InChIKey: QAHFFKCDOYHKTJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 418.54, ALogP 4.55, HBA 6, HBD 0, PSA 50.72, QED 0.61
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4F)CC3)c2cc1OC
InChIKey: GNFDMFYTUKMSND-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.5, ALogP 4.38, HBA 6, HBD 0, PSA 50.72, QED 0.61
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4Cl)CC3)c2cc1OC
InChIKey: GCVVIGBCICNSIY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 438.96, ALogP 4.89, HBA 6, HBD 0, PSA 50.72, QED 0.56
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccccc4[N+](=O)[O-])CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: NCAZRSMRZPBXMW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 485.54, ALogP 4.94, HBA 8, HBD 0, PSA 93.86, QED 0.27
Compound (SMILES): CCOc1cc2c(N3CCN(c4cccc(OC)c4)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: AESGFGNUDJVJQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.57, ALogP 5.04, HBA 7, HBD 0, PSA 59.95, QED 0.38
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccc(OC)cc4)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: DJMMEPKHPYUUFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.57, ALogP 5.04, HBA 7, HBD 0, PSA 59.95, QED 0.38
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccc(OC)cc4OC)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: RTXGYGGKOVHPAV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 500.6, ALogP 5.05, HBA 8, HBD 0, PSA 69.18, QED 0.33
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2
InChIKey: WYWHBLFVASSGIJ-AJQTZOPKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 585.66, ALogP 4.29, HBA 5, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): Brc1ccccc1OCC1=NCCN1
InChIKey: KSQOPRCDYFOHET-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human alpha2B AR
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 255.11, ALogP 1.83, HBA 3, HBD 1, PSA 33.62, QED 0.89
Compound (SMILES): c1ccc(OC2CC2)c(OCC2=NCCN2)c1
InChIKey: JFZSEYPHJYDMAZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human alpha2B AR
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 232.28, ALogP 1.61, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): c1ccc(OCC2=NCCN2)c(CC2CC2)c1
InChIKey: OTXMFMMMNBKXQC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human alpha2B AR
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 230.31, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): CCCc1ccccc1OC(C)C1=NCCN1
InChIKey: NFKNRFTZWQGNTI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human alpha2B AR
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 232.33, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): O=C(O)C1=CC(O)CC1
InChIKey: VKJGQKRRULDFCI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T cells measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 128.13, ALogP 0.15, HBA 2, HBD 2, PSA 57.53, QED 0.53
Compound (SMILES): COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChIKey: GKIDVBFFLSYPRO-RMKNXTFCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.57, ALogP 5.03, HBA 4, HBD 2, PSA 88.26, QED 0.49
Compound (SMILES): COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIKey: VQCSFAUVYAVXEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.59, ALogP 4.5, HBA 4, HBD 2, PSA 88.26, QED 0.55
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: SYQCWEBXGKFEOO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.62, ALogP 5.08, HBA 7, HBD 2, PSA 106.62, QED 0.3
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc([C@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-SANMLTNESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(O)c2)ccc1OC(C)C
InChIKey: NSKJHJNUMAJGCP-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 550.64, ALogP 4.37, HBA 9, HBD 4, PSA 152.87, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(C(N)=O)c2)ccc1OC(C)C
InChIKey: XMYBUOHBAIWKLS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 577.66, ALogP 3.76, HBA 9, HBD 4, PSA 175.73, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(CO)c2)ccc1OC(C)C
InChIKey: HYICEUCVGOEDNX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 564.66, ALogP 4.15, HBA 9, HBD 4, PSA 152.87, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(N)c2)ccc1OC(C)C
InChIKey: XGRVTTDWPRPYFC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 549.65, ALogP 4.24, HBA 9, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: OJQSHFQBQLMRKM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 613.72, ALogP 3.31, HBA 10, HBD 4, PSA 192.8, QED 0.19
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: OJQSHFQBQLMRKM-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 613.72, ALogP 3.31, HBA 10, HBD 4, PSA 192.8, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(O)cc2)ccc1OC(C)C
InChIKey: YAUIYXQWYKBVHU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.64, ALogP 4.37, HBA 9, HBD 4, PSA 152.87, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(N)cc2)ccc1OC(C)C
InChIKey: SHLMUWKQBCZQDG-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 549.65, ALogP 4.24, HBA 9, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1OC(C)C
InChIKey: JMQSBZFTYXIKKK-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 548.67, ALogP 4.97, HBA 8, HBD 3, PSA 132.64, QED 0.25
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: SYQCWEBXGKFEOO-HHHXNRCGSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 519.62, ALogP 5.08, HBA 7, HBD 2, PSA 106.62, QED 0.3
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1OC(C)C
InChIKey: CELJOOCMAQSNFW-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: QHVDUHFNSHQJRC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: QHVDUHFNSHQJRC-HHHXNRCGSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)ccc1OC(C)C
InChIKey: PYDCKOIQIUSOKE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(C)(=O)=O)ccc1OC(C)C
InChIKey: ZDPIURLELGMDQA-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(C)(=O)=O)c2)ccc1OC(C)C
InChIKey: OZCRTXUHVCJERL-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)C
InChIKey: QRBRQCGLKZWLJF-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: YRIAAWIYWKODTC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 611.74, ALogP 4.87, HBA 9, HBD 2, PSA 140.76, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(=O)(=O)NC)c2)ccc1OC(C)C
InChIKey: COTKEKIZTQTBEH-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 612.73, ALogP 3.99, HBA 9, HBD 3, PSA 152.79, QED 0.22
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)ccc1OC(C)C
InChIKey: XUQKAUFTHKINJE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 626.76, ALogP 4.33, HBA 9, HBD 2, PSA 144, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: DCUDDCGUKZLQLN-MCOVPRHSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of trypsin-induced ca2+ release preincubated for 15 mins measured after 1 hr by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 546.71, ALogP 4.86, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc(-c2cccc(C3CCCCC3)c2O)c1
InChIKey: JUSLBFDSFUTQKT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Binding affinity to 6His-tagged STEP phosphatase domain (258 to 539 residues) (unknown origin) expressed in Escherichia coli BL21 Gold (DE3) after 90 secs at 30 degC by isothermal titration calorimetry assay
Measurement: Kd = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.34, ALogP 5.33, HBA 2, HBD 3, PSA 77.76, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: GIXATDRQTJETRE-NOOLENRPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation incubated for 10 mins measured after 2 hrs
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 522.69, ALogP 4.68, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1OC
InChIKey: CVXCZFZFHKSABI-XZOYJPPVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Displacement of europium-labeled 2f-LIGRLO-NH2 from human PAR2 expressed in CHO cells after 1 to 2 hrs
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.62, ALogP 3.6, HBA 6, HBD 3, PSA 122.56, QED 0.41
Compound (SMILES): NCCCC[C@H](NC(=O)CNC(=O)Nc1ccc2c(c1)c(CN1CCCC1)cn2Cc1c(Cl)cccc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ADEQJSQZZXWZPW-GSVOJQHPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Binding affinity to PAR2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 915.97, ALogP 7.96, HBA 7, HBD 6, PSA 162.62, QED 0.04
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: KJQSWSCZXIBDAD-FECWTRRMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 588.67, ALogP 3.94, HBA 8, HBD 2, PSA 132.41, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIKey: UFPFGVNKHCLJJO-SSKFGXFMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.64, ALogP 3.85, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2
InChIKey: VKSDILZMXGBZJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli Rosetta2(DE3) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 312.32, ALogP 3.25, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4ccc(F)cc4)nn23)cc1
InChIKey: OEDWCZQOHLVVLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.33, ALogP 3.23, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIKey: VQYHPUHKYSSEOB-ZDUSSCGKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 355.41, ALogP 3.22, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12
InChIKey: SQYNPZYBHGTSOY-ZDUSSCGKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 387.39, ALogP 4.77, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12
InChIKey: QRWHTFXNHZLJAL-HNNXBMFYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: VKIVUAVVIMZCSX-LBPRGKRZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 2.78, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: NETRMZMGTHLSBM-ZDUSSCGKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.42, ALogP 2.23, HBA 9, HBD 1, PSA 107.43, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIKey: NSNLFHBIYLDZLA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.38, ALogP 2.66, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2C1=O
InChIKey: WQINSVOOIJDOLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 205.17, ALogP 0.37, HBA 3, HBD 1, PSA 74.68, QED 0.71
Compound (SMILES): Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: FVCUZJIKIIWHJD-HNNXBMFYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 331.42, ALogP 1.32, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: FVCUZJIKIIWHJD-OAHLLOKOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 331.42, ALogP 1.32, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@H](CCN)OCc2cc(C)cc(N)n2)c1
InChIKey: BXQXCGJXAWOXHN-INIZCTEOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 1599 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.63
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1
InChIKey: BXQXCGJXAWOXHN-MRXNPFEDSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.63
Compound (SMILES): Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: ZLWWYKPNQBCOKF-INIZCTEOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.59
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-CZUORRHYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-BBRMVZONSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-XJKSGUPXSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): CC/C=C1\OC(=O)c2c(C)cc(C)cc21
InChIKey: BHPQQTACMHYMAH-WZUFQYTHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 202.25, ALogP 3.22, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): CCC/C=C1\OC(=O)c2c(C)cc(C)cc21
InChIKey: LCBSEHSZZUTWLF-SDQBBNPISA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 216.28, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C/c1ccccc1)OC2=O
InChIKey: MTPJSRQBSRRKGM-GDNBJRDFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 250.3, ALogP 3.97, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): O=C1O/C(=C\Cc2ccccc2)c2ccccc21
InChIKey: BEZYRANPMJKSGR-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 236.27, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3[nH]nc(C)c3c2)c1
InChIKey: YFBPGSDPFRCNOY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta in presence of 20 uM ATP
Measurement: IC50 = 893.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.3, ALogP 2.89, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccccc3)nn2)CC1
InChIKey: YIYVRBYUJQVAJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 391.52, ALogP 3.56, HBA 6, HBD 0, PSA 46.42, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1cccc(C(F)(F)F)c1
InChIKey: ZMSNARUZUICOMA-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Yersinia enterocolitica W22703
UniProt: F4MUJ9
Assay: Stimulation of Yersinia enterocolitica recombinant PBGS expressed in Escherichia coli using 5-ALA as substrate
Measurement: EC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: WHSUUZXAOAGSJL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 698.64, ALogP 5.81, HBA 7, HBD 7, PSA 194.21, QED 0.09
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: WEUKZLZVXHNRLW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPbeta (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 888.63, ALogP 4.27, HBA 10, HBD 12, PSA 329.5, QED 0.08
Compound (SMILES): O=C1CCc2ccc(OCc3cccc(Br)c3)cc2N1
InChIKey: MHQJPPPGGALWQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 332.2, ALogP 3.91, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCC(=O)O
InChIKey: LWMQAANXGYCZIW-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.42, ALogP 1.71, HBA 6, HBD 3, PSA 109.14, QED 0.55
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(Br)c2)cc1)NO
InChIKey: YGTYRNSBOZPWFY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 415.26, ALogP 1.81, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(F)c2)cc1)NO
InChIKey: IVQNYNVXTUYYFR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP-1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 354.36, ALogP 1.19, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(OC(F)(F)F)c2)cc1)NO
InChIKey: RMRVSLSYZNRHKL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.37, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3)c2)cc1)NO
InChIKey: URIKLEJPYMMEBH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP-1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.47, ALogP 2.72, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1)NO
InChIKey: WVHOOIOSMOLBGZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 372.35, ALogP 1.33, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)NO
InChIKey: VONWNPCXOBRHMT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 5301 nM (pChEMBL 5.28000020980835)
Descriptors: MW 494.16, ALogP 2.57, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): O=C(NCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: TZCXUSWHXSLZNB-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 2096 nM (pChEMBL 5.679999828338623)
Descriptors: MW 671.36, ALogP 4.26, HBA 7, HBD 4, PSA 143.06, QED 0.17
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: HJLAUHYNMNIAAR-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 685.39, ALogP 4.65, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: QTXVPJOTKLUYMQ-QGZVFWFLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 594.28, ALogP 2.39, HBA 6, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1)NO
InChIKey: QPWBTJDQYIYLND-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.26, ALogP 1.81, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1)NO
InChIKey: VCASEBIJMMTOBI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP-1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 354.36, ALogP 1.19, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1)NO
InChIKey: APPNLLFVKPQJGQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP-1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 420.37, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)NO
InChIKey: LGTBURVEOHTXLS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.47, ALogP 2.72, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): Cc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1C.Cl
InChIKey: GQUMYDSHDGDFBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 359.47, ALogP 2.48, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2c1CCCC2
InChIKey: PNVHGUBZLFRTNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 385.51, ALogP 2.74, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2ccccc12
InChIKey: GCZVENXNJHQNJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccc2ccccc2c1
InChIKey: UEDMTBMVXYLWGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 381.48, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): COc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c2ccccc12.Cl
InChIKey: FTTPDSPOIZYHBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.5, ALogP 3.02, HBA 5, HBD 1, PSA 71.11, QED 0.48
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2cccnc12
InChIKey: FHNANKMZHPFQCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.46, ALogP 2.41, HBA 5, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): CCc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: VAYCKNHOLGBOIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CCc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1.Cl
InChIKey: OSFWALZFUWZAIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CC(C)c1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: UXXXYMHRSGDPEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 373.5, ALogP 2.99, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1-c1ccccc1
InChIKey: QAUBCKFEHFKFGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 3.53, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): COc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: CAAIELWTMXFJLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.44, ALogP 1.87, HBA 5, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): COc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1.Cl
InChIKey: RHKXQSSSUXOEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.44, ALogP 1.87, HBA 5, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): CCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: UKDBEMZEQWQRIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY 278584 from 5-HT3 receptor in Sprague-Dawley rat cerebral cortex after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.47, ALogP 2.26, HBA 5, HBD 1, PSA 71.11, QED 0.47