lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: KYQWUSPCGJSMEW-BSCUABTQSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y purinoceptor 2 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1550.59
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: DATHVROBTIWOLM-BSCUABTQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1550.59
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: QRMRLUFYJMVJHT-AVVANNIKSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1308.3
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: LMSMGCICKBDBBV-LMHTXRDLSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Agonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1262.21
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: XTOJJRAEMAXVNP-DPRLHGBZSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1573.63
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: VVLNSAXNRFWPBR-DTBXOUEHSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y purinoceptor 4 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1527.55
Compound (SMILES): CC12CN3CC(C)(C1)C[N+](Cc1cccc(Br)c1)(C3)C2
InChIKey: CRIKICXPNRMLGM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.3, ALogP 3.47, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCO[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZBSVTQAQZKUXMC-PQVMZIPSSA-A
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 2400.13
Compound (SMILES): CNCC[C@H](Oc1cccc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12)c1cccs1
InChIKey: GRIXJAFEBWYBJE-ANUWOGMRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter
Measurement: Ki = 5454 nM (pChEMBL 5.260000228881836)
Descriptors: MW 489.55, ALogP 1.9, HBA 9, HBD 5, PSA 137.71, QED 0.31
Compound (SMILES): CNCC[C@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)c1cccs1
InChIKey: OBIZFSZXDHWUJZ-ANUWOGMRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.55, ALogP 1.9, HBA 9, HBD 5, PSA 137.71, QED 0.31
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12)c1cccs1
InChIKey: MERKGGYYOYLGCB-ROPJLGIWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 681.67, ALogP -0.83, HBA 15, HBD 9, PSA 254.16, QED 0.11
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)ccc12)c1cccs1
InChIKey: YAGXEFDTWYZUEO-PHHSGPBWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.57, ALogP 1.91, HBA 10, HBD 5, PSA 146.94, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O.[Na+]
InChIKey: YFBASYVPHDAEPI-NACWSHMVSA-M
Target: L-selectin (SINGLE PROTEIN), Mus musculus
UniProt: P18337
Assay: Blocking activity using seletin-IgG chimeras in a Selectin L competitive binding assay.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 989.31, ALogP 5.1, HBA 17, HBD 9, PSA 280.82, QED 0.03
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)OCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)[O-])[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIKey: QOKZXZWETXRJDT-DCKJRGLZSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory activity against Selectin E
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 610.65, ALogP -2.39, HBA 14, HBD 8, PSA 234.29, QED 0.12
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@@H](O)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: CUBQPQZMEBZMAN-VXSCMTMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase integration
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.35, ALogP -0.88, HBA 13, HBD 9, PSA 230.74, QED 0.21
Compound (SMILES): O=S(=O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C(OS(=O)(=O)O)O[C@H]2COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIKey: CYHQOPDVWXHUIS-JSZUBSNSSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Dissociation constant for Fibroblast growth factor 2
Measurement: Kd = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 982.81, ALogP -6.78, HBA 27, HBD 8, PSA 536.49, QED 0.05
Compound (SMILES): CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: QYEABIUEVUZRBN-LDMUAYPXSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by fluorimetric method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 456.54, ALogP 4.22, HBA 7, HBD 2, PSA 88.5, QED 0.63
Compound (SMILES): CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: TZOUTHMCVDKWLH-XZQBWAKSSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by fluorimetric method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.57, ALogP 4.61, HBA 7, HBD 2, PSA 88.5, QED 0.57
Compound (SMILES): CC(C)N=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: OQUKJSAVPBKZLJ-QBRBIZRRSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 by PYK2-LI-COR cellular assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 484.59, ALogP 5, HBA 7, HBD 2, PSA 88.5, QED 0.54
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc([S+](C)(=N)[O-])cc2)ncc1C(F)(F)F
InChIKey: QROYPVGXNJAXLR-OKRMFNPBSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 by PYK2-LI-COR cellular assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 442.51, ALogP 4.17, HBA 7, HBD 3, PSA 99.99, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: JCVYYPLAYRNIPJ-QAETUUGQSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human neprilysin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.59, ALogP -3.38, HBA 8, HBD 10, PSA 275.84, QED 0.05
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JLPBUOXKZITGQF-KULQPPLZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neprilysin using Abz-dR-G-L-EDDnp as substrate incubated for 10 mins prior to substrate addition measured for 40 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 706.81, ALogP -4.25, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)O
InChIKey: RWSNMTBULLTXOS-LLINQDLYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human neprilysin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 795.92, ALogP -5.22, HBA 12, HBD 16, PSA 395.94, QED 0.02
Compound (SMILES): CCN(c1ccc(C(=O)O)cn1)c1cc(OCC(C)C)c(C(C)C)cc1/C=C/c1ccccc1
InChIKey: LJBCFPFVWAAOMP-OUKQBFOZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha expressed in COS1 cells assessed as inhibition of NEt-3IP-induced luciferase activity after 18 hrs by reporter gene assay relative to LGD1069
Measurement: Kd = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 458.6, ALogP 7.27, HBA 4, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccccn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: FPURLYVPMZIUKZ-SKPFHBQLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIKey: HXIUUHJTOUYZOH-WATLYSKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.55, ALogP 3.16, HBA 5, HBD 3, PSA 94.56, QED 0.56
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cccnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: JVBQOWJARKQGSK-QEMZJVQQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 567.61, ALogP 3.91, HBA 6, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ccncc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: CDWWTUFRRQNQHI-QEMZJVQQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 567.61, ALogP 3.91, HBA 6, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cncnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: IQOVNKMHCGJTLQ-QONNDPFASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cnccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: AYMVUOQELHPZJV-LXWOLXCRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: ZNSVOHSYDRPBGI-LXWOLXCRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4nccs4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: PKDSRGCOZODOGW-BERHBOFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 573.64, ALogP 3.97, HBA 7, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncco4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: PMTMOPMSHQVPAW-BERHBOFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 557.57, ALogP 3.51, HBA 7, HBD 3, PSA 120.59, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: QBBSBGDJPPSSKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 9.52 nM (pChEMBL 8.020000457763672)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1
InChIKey: JRIQEYXFGMOIRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 400.44, ALogP 4.05, HBA 5, HBD 2, PSA 90.46, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(NC)nc32)c1
InChIKey: LYESCJLRRXBLPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 2.35, HBA 5, HBD 2, PSA 90.46, QED 0.84
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: LMGUBGLYTIBZRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 498.59, ALogP 3.8, HBA 7, HBD 2, PSA 96.94, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1
InChIKey: NOVRNVMLNCWCAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 528.62, ALogP 3.81, HBA 8, HBD 2, PSA 106.17, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCC)nc32)c1
InChIKey: UCJOIOBLGZJVCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 542.64, ALogP 4.2, HBA 8, HBD 2, PSA 106.17, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC(C)C)nc32)c1
InChIKey: FDEKMPDQEHGRKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1
InChIKey: ZZGGOXMEIWLVTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 9.37 nM (pChEMBL 8.029999732971191)
Descriptors: MW 512.62, ALogP 4.11, HBA 7, HBD 2, PSA 96.94, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4F)nc32)c1
InChIKey: NTELLZOPFKQQHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.58, ALogP 3.94, HBA 7, HBD 2, PSA 96.94, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C(C)C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: RXRZLNAQLIRKLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C3CC3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: AMFPVVQTYDTMMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 554.66, ALogP 4.34, HBA 8, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: QSMLEYYCYZLPGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 590.69, ALogP 5.38, HBA 8, HBD 2, PSA 106.17, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc4ccccc4c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: CAAQIXNRUIJYOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 640.75, ALogP 6.54, HBA 8, HBD 2, PSA 106.17, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JARUUYXHPLGHLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 604.72, ALogP 5.38, HBA 8, HBD 2, PSA 106.17, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LUIPBUGZNLTUHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 666.79, ALogP 7.05, HBA 8, HBD 2, PSA 106.17, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(Oc4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: AIYPEEWHMFSHOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 682.79, ALogP 7.18, HBA 9, HBD 2, PSA 115.4, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(OCc4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HXIOWWFZWFQOMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 696.81, ALogP 6.96, HBA 9, HBD 2, PSA 115.4, QED 0.14
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1cccc(N)c1)C(=O)N(C)C2
InChIKey: AAFHSECTTHOVFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 3.27, HBA 8, HBD 2, PSA 103.09, QED 0.54
Compound (SMILES): CCC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LEFZNHWPCLWHRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.63, ALogP 4.03, HBA 8, HBD 2, PSA 106.17, QED 0.47
Compound (SMILES): CC(=O)Nc1nc2ccc(F)cc2s1
InChIKey: LBYMHLPIWBXKKI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 210.23, ALogP 2.39, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): NC/C=C(/F)COc1ccccc1
InChIKey: QSDFWTFBQMZVBH-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.21, ALogP 1.88, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): COc1ccc(OC/C(F)=C\CN)cc1
InChIKey: SZNNZQINCFBHDX-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 211.24, ALogP 1.89, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): NC/C=C(/F)COc1ccc(Oc2ccccc2)cc1
InChIKey: ZKECKENZSFOAKR-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 273.31, ALogP 3.67, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): NC/C=C(/F)COc1cccc(Cl)c1
InChIKey: QQPARXACSPKGBW-RUDMXATFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 215.66, ALogP 2.53, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): CSc1ccc(OC/C(F)=C\CN)cc1
InChIKey: JTVDEDCMPNSESX-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 227.3, ALogP 2.6, HBA 3, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(OC/C(F)=C\CN)cc1
InChIKey: FCYOQNRECMAIAJ-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.32, ALogP 3.18, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NC/C=C(/F)COc1ccc(OC(F)(F)F)cc1
InChIKey: XYKNMIKMRJXQGN-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 265.21, ALogP 2.78, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): NC/C=C(/F)COc1ccc([N+](=O)[O-])cc1
InChIKey: MSNNEDUAEIXZDU-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 226.21, ALogP 1.79, HBA 4, HBD 1, PSA 78.39, QED 0.61
Compound (SMILES): NC/C=C(/F)COc1ccc(F)c(F)c1
InChIKey: WASPRTQJQMWTAE-XVNBXDOJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 217.19, ALogP 2.16, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): NC/C=C(/F)COc1ccc(C(F)(F)F)cc1
InChIKey: YJEMLXGENHRZMS-WEVVVXLNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 249.21, ALogP 2.9, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): NC/C=C(/F)COc1cccc(C(F)(F)F)c1
InChIKey: OWBAPWDINBFKSK-RUDMXATFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.21, ALogP 2.9, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): NC/C=C(/F)COc1ccc(C(N)=O)cc1
InChIKey: YVXSKOJVHAUISZ-WEVVVXLNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 224.24, ALogP 0.98, HBA 3, HBD 2, PSA 78.34, QED 0.78
Compound (SMILES): CN(C)C(=O)c1ccc(OC/C(F)=C\CN)cc1
InChIKey: GVGIJCYCOUWZRS-YRNVUSSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 18990 nM (pChEMBL 4.71999979019165)
Descriptors: MW 252.29, ALogP 1.58, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)N2CCCC2)cc1
InChIKey: XLVKCYQLOWJBHS-NTUHNPAUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 278.33, ALogP 2.11, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(OC/C(F)=C\CN)cc1
InChIKey: DJMLGTPFULEPML-GZTJUZNOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.39, ALogP 3.15, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NC2CCCC2)cc1
InChIKey: XJTLIUXAOFUPSH-UKTHLTGXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.35, ALogP 2.55, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: XVWFLTZRHVOLDH-GXDHUFHOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.38, ALogP 2.94, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: ZHEASPQKHRFKHU-MHWRWJLKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.36, ALogP 2.81, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): CC(NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1
InChIKey: KGAGLEIGFBFXTH-GZTJUZNOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 328.39, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1
InChIKey: KGAGLEIGFBFXTH-SWEABUAFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.39, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): C[C@H](NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1
InChIKey: KGAGLEIGFBFXTH-MPMPPSQCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.39, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CC1(C)OC(=O)N(Cc2ccccc2)C1=O
InChIKey: ZFJZAKGETLLQQC-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G using Suc-Ala-Ala-Pro-Phe-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 219.24, ALogP 1.94, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2C(=O)OC(C)(C)C2=O)cc1
InChIKey: ZYRNCIWULACSEK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G using Suc-Ala-Ala-Pro-Phe-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.25, ALogP 1.59, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)OC(C)(C)C2=O)cc1
InChIKey: FXXBETJZKKPYFW-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of proteinase 3 using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate after 60 mins
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 283.31, ALogP 1.44, HBA 5, HBD 0, PSA 80.75, QED 0.82
Compound (SMILES): COc1ccc(C(=O)N2C(=O)OC(c3ccccc3)C2=O)cc1
InChIKey: ACZZFTFNDINVDC-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G using Suc-Ala-Ala-Pro-Phe-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 311.29, ALogP 2.56, HBA 5, HBD 0, PSA 72.91, QED 0.81
Compound (SMILES): Cc1cc(-n2ccc3nnn(Cc4ccc5ncccc5c4)c3c2=O)sn1
InChIKey: LRNJTKPFQAYYGX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.43, ALogP 2.94, HBA 8, HBD 0, PSA 78.49, QED 0.49
Compound (SMILES): COc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIKey: OESNLUUWYQGKDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.46, ALogP 2.95, HBA 9, HBD 0, PSA 87.72, QED 0.46
Compound (SMILES): COCCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIKey: YHLFNYJSVQHEJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.51, ALogP 2.97, HBA 10, HBD 0, PSA 96.95, QED 0.35
Compound (SMILES): Cc1cc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)sn1
InChIKey: OQHITEJUTZFJMP-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.46, ALogP 3.5, HBA 8, HBD 0, PSA 78.49, QED 0.47
Compound (SMILES): COc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIKey: JVDYRYXVFKFESW-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced autophosphorylation of c-Met in human PC3 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.48, ALogP 3.51, HBA 9, HBD 0, PSA 87.72, QED 0.44
Compound (SMILES): O=C(C1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: CMYRRCQABXNUHE-LNFMTQTQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 594.68, ALogP 4.79, HBA 7, HBD 2, PSA 94.48, QED 0.42
Compound (SMILES): O=C(C1CCN(c2cccc(C(F)(F)F)n2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: ZJHJRHOLIVTDGJ-JYUFKMNQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 595.67, ALogP 4.19, HBA 8, HBD 2, PSA 107.37, QED 0.44
Compound (SMILES): O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: CELIKIDZYOXJMB-QRQMUESOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 595.67, ALogP 4.19, HBA 8, HBD 2, PSA 107.37, QED 0.44
Compound (SMILES): O=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: SPIFANYBQBPTEP-BOSRLCDASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 596.66, ALogP 3.58, HBA 9, HBD 2, PSA 120.26, QED 0.44
Compound (SMILES): O=C(C1CCN(c2cc(C(F)(F)F)ncn2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: SHJGPNCQJMRRNB-BOSRLCDASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 596.66, ALogP 3.58, HBA 9, HBD 2, PSA 120.26, QED 0.44
Compound (SMILES): N#Cc1ccnc(N2CCC(C(=O)N3CC[C@H](N[C@H]4CC[C@@](O)(c5ccc(-c6ncccn6)cn5)CC4)C3)CC2)c1
InChIKey: IOTAVZSKYWFPSG-LNFMTQTQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 552.68, ALogP 3.04, HBA 9, HBD 2, PSA 131.16, QED 0.47
Compound (SMILES): O=C(N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)C1(O)CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIKey: GGMJCJBGFPYRGS-MOMDTQCHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human whole blood assessed as inhibition of alexa-tagged MCP-induced effect 30 mins by flow cytometry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 611.67, ALogP 3.3, HBA 9, HBD 3, PSA 127.6, QED 0.38
Compound (SMILES): CN1CCCC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: BBZGOLNDVQZCIH-CQSZACIVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 4.03, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): CN1CCCC[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: BBZGOLNDVQZCIH-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 351.4, ALogP 4.03, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): COc1cc(O)c(C2CCCCN2)c2oc(-c3ccccc3)cc(=O)c12
InChIKey: NCKUKESTUWVGFY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 3.99, HBA 5, HBD 2, PSA 71.7, QED 0.75
Compound (SMILES): CN1CCCC1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: YTRPTVLTUWVLKO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.38, ALogP 3.64, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CN1CCC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: YTRPTVLTUWVLKO-CYBMUJFWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 337.38, ALogP 3.64, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CN1CCC[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: YTRPTVLTUWVLKO-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.38, ALogP 3.64, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(C3CCCN3)c(O)cc(O)c12
InChIKey: QFAVABBJYSVONF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.3, HBA 5, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): CCCCCC(NC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: NUPCRABGLYUOME-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 4.71, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CCCCC[C@@H](NC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: NUPCRABGLYUOME-OAHLLOKOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 4.71, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CCCCC[C@H](NC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: NUPCRABGLYUOME-HNNXBMFYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-tagged mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 4.71, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): Cc1ccc(CC(COC(=O)C(C)(C)C)NC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: YNMZLGVEFKRTOM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of 45Ca2+ uptake
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 523.7, ALogP 3.98, HBA 5, HBD 3, PSA 96.53, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)OCC(Cc1ccc(C(C)(C)C)cc1)NC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HLCHPCYCZHFVOA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of 45Ca2+ uptake
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 551.75, ALogP 4.66, HBA 5, HBD 3, PSA 96.53, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1
InChIKey: PEUGYUVZJOMGPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of 45Ca2+ uptake
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 533.76, ALogP 4.69, HBA 5, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)c1ccc(C(C)(C)C)cc1
InChIKey: STAULMOPCIDUEU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 551.75, ALogP 4.83, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): Cc1ccc(CCC(COC(=O)C(C)(C)C)NC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIKey: DOXBZTLQXVYVLX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 519.73, ALogP 4.23, HBA 5, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)OCC(CCc1ccc(C(C)(C)C)cc1)NC(=S)NCc1ccc(NS(C)(=O)=O)cc1
InChIKey: WRBQUDDKHSVEHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 547.79, ALogP 4.91, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): Cc1ccc(CCC(COC(=O)C(C)(C)C)NC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: LJSRNRDRHHRZDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.72, ALogP 4.37, HBA 5, HBD 3, PSA 96.53, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)OCC(CCc1ccc(C(C)(C)C)cc1)NC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: POAIXNAMABBBQC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 565.78, ALogP 5.05, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)OCC(NC(=S)NCc1ccc(NS(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1
InChIKey: OEMUICJYBIWQMF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.73, ALogP 4.65, HBA 5, HBD 3, PSA 96.53, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)OCC(NC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)c1ccc(C(C)(C)C)cc1
InChIKey: GIYRURUCASDJFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 537.72, ALogP 4.79, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): NC(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
InChIKey: GOWLVDTWVMLOCH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.34, ALogP 1.99, HBA 2, HBD 1, PSA 66.15, QED 0.87