lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc2c(ccc(=O)n2-c2c(F)cccc2F)c(-c2ccc(F)cc2F)n1
InChIKey: RVTPPRYTUBCENU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 385.32, ALogP 4.19, HBA 4, HBD 1, PSA 60.91, QED 0.53
Compound (SMILES): Cc1cccc(C)c1/C=C/c1cncc(C#N)c1
InChIKey: HBEMKNJHSCJGLQ-VOTSOKGWSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 234.3, ALogP 3.74, HBA 2, HBD 0, PSA 36.68, QED 0.79
Compound (SMILES): Cc1cc(O)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1
InChIKey: ILTYMFZEBAKYFU-ONEGZZNKSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-RAF
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 293.33, ALogP 2.75, HBA 5, HBD 2, PSA 87.58, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)N1CCC[C@H]1CN1CCCC1
InChIKey: ZYJSAWNPBVIVEH-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 287.41, ALogP 2.46, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): COc1ccc(CNC(=O)N2CCC[C@H]2CN2CCCC2)cc1
InChIKey: GSRBKPRZDLXXJA-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 317.43, ALogP 2.46, HBA 3, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): COc1cccc(CNC(=O)N2CCC[C@H]2CN2CCCC2)c1
InChIKey: MZNRPHBVKLRUDL-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 317.43, ALogP 2.46, HBA 3, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)N1CCC[C@H]1CN1CCCC1
InChIKey: AGOURBNJZXFZGH-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 355.4, ALogP 3.48, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): NCc1cccc(CNC(=O)N2CCC[C@H]2CN2CCCC2)c1
InChIKey: CKRNASIBIOWJMK-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 316.45, ALogP 1.92, HBA 3, HBD 2, PSA 61.6, QED 0.87
Compound (SMILES): NCc1ccc(CNC(=O)N2CCC[C@H]2CN2CCCC2)cc1
InChIKey: GQXXVUMERZBNGV-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.45, ALogP 1.92, HBA 3, HBD 2, PSA 61.6, QED 0.87
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): CNC(=O)c1cncc(/C=C/c2c(C)cccc2C)c1
InChIKey: VCTNTQPZRCNWJA-BQYQJAHWSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 266.34, ALogP 3.23, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1cc(O)cc(C)c1/C=C/c1cncc(C(N)=O)c1
InChIKey: WJVCASAEBZAPDS-ONEGZZNKSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: Ki = 521.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 2, PSA 76.21, QED 0.9
Compound (SMILES): O=C(NCc1ccc(Oc2ccccc2)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: HINANNJLAJWXDV-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.5, ALogP 4.25, HBA 3, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)N1CCC[C@H]1CN1CCCC1
InChIKey: XQFXLJDPFTYLOR-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 356.3, ALogP 3.76, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1[Se][Se]c1ccccc1C(=O)Nc1ccccc1
InChIKey: FTRFOFPAMKYZPH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Non-covalent/mixed type inhibition of recombinant human MetAP2 using Met-AMC as substrate preincubated for 30 mins followed by substrate addition by spectrofluorimetric method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 550.38
Compound (SMILES): CCc1cccc(CC)c1/C=C/c1cncc(C(=O)NC)c1
InChIKey: NLOKJGFIQFVGNZ-MDZDMXLPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 294.4, ALogP 3.74, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CNC(=O)c1cncc(/C=C/c2c(Cl)cccc2Cl)c1
InChIKey: DMGXXSZZNPKCTM-AATRIKPKSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.18, ALogP 3.92, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): O=C(NCC1CCCCC1)N1CCC[C@H]1CN1CCCC1
InChIKey: LSHCCZGGXAKQPK-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 293.45, ALogP 2.84, HBA 2, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(NCCc1ccccc1)N1CCC[C@H]1CN1CCCC1
InChIKey: HCWVXYSPZYKSKT-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 301.43, ALogP 2.5, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(NC1Cc2ccccc2C1)N1CCC[C@H]1CN1CCCC1
InChIKey: IISWKYWFWSJTQE-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 313.44, ALogP 2.42, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CNC(=O)c1cncc(/C=C/c2ccccc2Cl)c1
InChIKey: HVTWLTGGYKBXHX-VOTSOKGWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 9190.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 272.74, ALogP 3.27, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): O=C(NCc1ccccc1)N1CCN(C2CCCC2)CC1
InChIKey: HVJJGTXESXSGPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 287.41, ALogP 2.46, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(NC1Cc2ccccc2C1)N1CCN(C2CCCC2)CC1
InChIKey: FXYNMAYGKXJRGK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 313.45, ALogP 2.42, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC(C)N1CCN(C(=O)NC2Cc3ccccc3C2)CC1
InChIKey: MQMATHONWKXUGC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 287.41, ALogP 1.89, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CNC(=O)Oc1cc(C)c(/C=C/c2cncc(C#N)c2)c(C)c1
InChIKey: UWUJBWTXAQAXJA-SNAWJCMRSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 307.35, ALogP 3.46, HBA 4, HBD 1, PSA 75.01, QED 0.94
Compound (SMILES): CCN1CCN(C(=O)NC2Cc3ccccc3C2)CC1
InChIKey: VDVLYYYOIUFKLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 273.38, ALogP 1.5, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCN1CCN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: MUWAJNCMGJGPDT-LSDHHAIUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 273.38, ALogP 1.89, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(NCc1ccc(Oc2ccccc2)cc1)N1CCN(C2CCCC2)CC1
InChIKey: RZOYHAAOFZTHBU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.5, ALogP 4.25, HBA 3, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: RHMYJAOMXLDBDV-TVQRCGJNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.32, ALogP 1.5, HBA 7, HBD 3, PSA 113.29, QED 0.44
Compound (SMILES): CNC(=O)Oc1cc(C)c(/C=C/c2cncc(C(=O)NC)c2)c(C)c1
InChIKey: GHHDPZAABUUQIX-AATRIKPKSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.4, ALogP 2.95, HBA 4, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): CNC(=O)Oc1cc(C)c(/C=C/c2cncc(C(N)=O)c2)c(C)c1
InChIKey: ORPOBPJCWJSEOF-SNAWJCMRSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.37, ALogP 2.69, HBA 4, HBD 2, PSA 94.31, QED 0.9
Compound (SMILES): CC(C)N1CCN(C(=O)NCc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: AOYWWGXVONYJOY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 353.47, ALogP 3.71, HBA 3, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)N1CCN(C2CCCC2)CC1
InChIKey: OQKKNYYDFMXMPE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.3, ALogP 3.76, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC(C)N1CCN(C(=O)NCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: RCZILFGHYKAFJM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.26, ALogP 3.23, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: NXNYZMCJEATBKA-XHDPSFHLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 330.38, ALogP 2.28, HBA 7, HBD 3, PSA 113.29, QED 0.39
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: UYBNYZCLIWWNPK-XACAWQSSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.48, ALogP 1.47, HBA 4, HBD 5, PSA 144.83, QED 0.35
Compound (SMILES): O=C(O)CNC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: HFOCRJAEYIPXCL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 1.24, HBA 3, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): O=C(CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: BRNWVDUKGODDPK-WRQGHLQJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.51, ALogP 1.57, HBA 4, HBD 5, PSA 136.21, QED 0.39
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: DPOYFOOAZSRFCW-PEAZAFBESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.53, ALogP 2.65, HBA 3, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: JVFIFHCOFJOVPE-HQHQJUQOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 393.53, ALogP 2.65, HBA 3, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: FRVCMZCFKITWEP-OCABNYQQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 411.57, ALogP 2.36, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): O=C(CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YVXHTGMPUBMKDB-WNZYQOIOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.55, ALogP 2.85, HBA 3, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): O=C(NCCCC(=O)N1CCC[C@H]1C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XWASDJAVTMCGMG-OCABNYQQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 377.49, ALogP 2.11, HBA 3, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZHYFMVZSMDLLGF-HNUKHCCRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 455.6, ALogP 3.63, HBA 3, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): O=C(NCCCCCC(=O)N1CCC[C@H]1C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIKey: IRDGPIHHJHXOJX-XDHFQJGLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.54, ALogP 2.89, HBA 3, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): O=C(CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WLCKTKXEQMTRPW-BSFBHTCNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 443.54, ALogP 2.55, HBA 4, HBD 5, PSA 127.76, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: FDWZBZOTSFNHDH-SOZFHFLDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 379.5, ALogP 2.26, HBA 3, HBD 4, PSA 107.53, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)NC1CCCCC1)C(=O)O
InChIKey: CYLMKLJFKIVFIB-NSHDSACASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP -0.55, HBA 4, HBD 7, PSA 169.43, QED 0.17
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CNC(=O)NC1CCCCC1)C(=O)O
InChIKey: OJEVDTSCOGNFST-JTQLQIEISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.35, ALogP 0.05, HBA 4, HBD 5, PSA 144.83, QED 0.43
Compound (SMILES): O=C(CNC(=O)NC1CCCCC1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: UGJJLPFIWQDQQP-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 337.38, ALogP 0.15, HBA 4, HBD 5, PSA 136.21, QED 0.48
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: PYOUZUBPSUAZRC-ATFGOMPUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.54, ALogP 2.25, HBA 4, HBD 5, PSA 144.83, QED 0.3
Compound (SMILES): O=C(O)CNC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSRMLUPARQIUEF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.47, ALogP 2.02, HBA 3, HBD 4, PSA 107.53, QED 0.47
Compound (SMILES): O=C(CNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SEXJEYDTHDUNIJ-HNNXBMFYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 347.42, ALogP 1.43, HBA 3, HBD 4, PSA 107.53, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)NC1CCCCC1)C(=O)O
InChIKey: HZURMEQDCNXNCE-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.37, ALogP 0.84, HBA 3, HBD 4, PSA 107.53, QED 0.58
Compound (SMILES): O=C(O)CCCNC(=O)NC1CCCCC1
InChIKey: WSVFRGGLURJIMG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 228.29, ALogP 1.48, HBA 2, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): CC(O)[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: DAVOQUMLDPSJRI-OBFLZSQSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 381.47, ALogP 0.98, HBA 4, HBD 5, PSA 127.76, QED 0.4
Compound (SMILES): O=C(CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](CO)C(=O)O
InChIKey: NJMNLVKBTMXWRA-RZYZSWTKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 367.45, ALogP 0.6, HBA 4, HBD 5, PSA 127.76, QED 0.4
Compound (SMILES): COC(=O)CCCNC(=O)NC1CCCCC1
InChIKey: QDXXGVVKSQMYHV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 242.32, ALogP 1.57, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: LXXVMFMEGTXQDQ-ZDUSSCGKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.48, ALogP 0.23, HBA 4, HBD 7, PSA 169.43, QED 0.15
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: FEQRDOCTZDJWCA-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 357.41, ALogP 0.83, HBA 4, HBD 5, PSA 144.83, QED 0.37
Compound (SMILES): O=C(O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZNKUWKKIKBMNHZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.42, ALogP 2.9, HBA 2, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): COC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZJZQEDTVVCBAFY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.45, ALogP 2.99, HBA 3, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): C[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: AIAFRFGIINNKBY-IVKJLDKCSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.5, ALogP 2.4, HBA 3, HBD 4, PSA 107.53, QED 0.46
Compound (SMILES): O=C(CCCNC(=O)NC1CCCCC1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: DHAADFYMUJJNSJ-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.43, ALogP 0.93, HBA 4, HBD 5, PSA 136.21, QED 0.41
Compound (SMILES): O=C(CCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HOATWWQBDAORFC-KRWDZBQOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.47, ALogP 2.21, HBA 3, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: VPYQHUUBNONLQI-UVLALUNPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.56, ALogP 2.35, HBA 4, HBD 5, PSA 136.21, QED 0.33
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: NWKUTGIGWWMZRM-KQJZKUAQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.58, ALogP 3.43, HBA 3, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: WSTHMSHMJGSVNM-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.43, ALogP 1.62, HBA 3, HBD 4, PSA 107.53, QED 0.51
Compound (SMILES): O=C(O)CCCCCNC(=O)NC1CCCCC1
InChIKey: KFTVEPYSUSWBRD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 256.35, ALogP 2.26, HBA 2, HBD 3, PSA 78.43, QED 0.61
Compound (SMILES): COC(=O)CCCCCNC(=O)NC1CCCCC1
InChIKey: WHXVJNIBTQCTJK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 270.37, ALogP 2.35, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): O=C(CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HYICMKSASAZTSW-ZYTNRUGMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 466.58, ALogP 3.33, HBA 3, HBD 5, PSA 123.32, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: OYLWOZUPLOPKMO-HNNXBMFYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.54, ALogP 1.01, HBA 4, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: JTWSAFSLSWJZAO-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 385.46, ALogP 1.61, HBA 4, HBD 5, PSA 144.83, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: UMRKGVTZRSVRTA-WMVQRKQLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.61, ALogP 1.65, HBA 4, HBD 7, PSA 169.43, QED 0.12
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: VZUGEXQRTGZYQP-IIFATDLDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.51, ALogP 1.86, HBA 4, HBD 5, PSA 144.83, QED 0.32
Compound (SMILES): O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: RVGMFOCXSIFTLP-INIZCTEOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.49, ALogP 1.71, HBA 4, HBD 5, PSA 136.21, QED 0.36
Compound (SMILES): O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QMPFHYPQDAALDA-IBGZPJMESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.52, ALogP 2.99, HBA 3, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: QZAOBWJLFJOXCT-HJGBXLFDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.58, ALogP 3.43, HBA 3, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CSCC[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: FWSKJHPLDKFCTM-XDHFQJGLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.62, ALogP 3.14, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: OMFRIARJZQSQPV-INIZCTEOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 355.48, ALogP 2.4, HBA 3, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): C[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: GNKSOGDQIDSREL-IWERZKIRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.45, ALogP 1.62, HBA 3, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: HQMZMZNXXOLOCH-IIFATDLDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.56, ALogP 0.87, HBA 4, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: YMVSXEWXCDDCOJ-DHMWACEASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 1.08, HBA 4, HBD 5, PSA 144.83, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: UKMXSMBMZCBNIP-RXVVDRJESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.6, ALogP 2.5, HBA 4, HBD 5, PSA 136.63, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: XJSIOORDANOXGV-GOTSBHOMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 559.71, ALogP 1.74, HBA 5, HBD 8, PSA 198.53, QED 0.08
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: OAJGIAUXWDTTNX-SFTDATJTSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.61, ALogP 1.95, HBA 5, HBD 6, PSA 173.93, QED 0.19
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: UQUWRJRTMHXUOP-VXKWHMMOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.64, ALogP 2.34, HBA 5, HBD 6, PSA 173.93, QED 0.18
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1
InChIKey: VWNWSJKTVOWZOB-FQEVSTJZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.58, ALogP 2.11, HBA 4, HBD 5, PSA 136.63, QED 0.29
Compound (SMILES): O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: AJBQIBQEWMLQEI-ZEQRLZLVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 540.67, ALogP 2.44, HBA 5, HBD 6, PSA 165.31, QED 0.19
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: TVHOWGPKFURKPB-WAXYSGSMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.68, ALogP 3.52, HBA 4, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: LJKQMNYDVFBLQL-ZEQRLZLVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 516.68, ALogP 3.52, HBA 4, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: YREHJIJTACGDHN-GOTSBHOMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 534.72, ALogP 3.23, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WEBJAXHFHAPDEQ-SVBPBHIXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.7, ALogP 3.72, HBA 4, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WQPOVPBTIHMXFJ-GOTSBHOMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.64, ALogP 2.98, HBA 4, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: HFLKRFCKVJBUPD-SFTDATJTSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 490.6, ALogP 1.47, HBA 5, HBD 6, PSA 156.86, QED 0.22
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: UWAYLWFQLPJYES-BUQVANKGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.63, ALogP 1.86, HBA 5, HBD 6, PSA 156.86, QED 0.21
Compound (SMILES): C[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RSSKZVHNFBBSSO-FUXBKTLASA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): COC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: AROMYTJMBCYGNX-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 424.22, ALogP 2.79, HBA 6, HBD 1, PSA 77.35, QED 0.81
Compound (SMILES): O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)O[C@@H](c3ccccc3)C1=N2
InChIKey: RXCCEMFBMMNOAA-UTKZUKDTSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 456.27, ALogP 4.52, HBA 5, HBD 1, PSA 68.12, QED 0.72
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1
InChIKey: QMKBSZUODNVGBF-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)CCC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: JAOVUSAPWITPQH-LSDHHAIUSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 406.25, ALogP 4.71, HBA 4, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): CC[C@@H]1CC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: XAUORIVWBCJWGF-JDNHERCYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 406.25, ALogP 4.22, HBA 4, HBD 1, PSA 58.89, QED 0.8
Compound (SMILES): CC1(C)OCC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: GJIJECXLJGLDOJ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): COC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: AROMYTJMBCYGNX-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.22, ALogP 2.79, HBA 6, HBD 1, PSA 77.35, QED 0.81
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)C(C)(C)OC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: PIRPMAZXSSPTGR-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)CCC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: JAOVUSAPWITPQH-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.25, ALogP 4.71, HBA 4, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): CC[C@H]1CC(O)=C2C1=NC1COCC(=O)C1[C@H]2c1ccc(F)c(Br)c1
InChIKey: ZUDLMLQKCUFUOJ-VGVQIDQISA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.27, ALogP 3.95, HBA 4, HBD 1, PSA 58.89, QED 0.81
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)C(C)(C)OC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: PIRPMAZXSSPTGR-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)OC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RTGYQVIYIWQPHQ-NWDGAFQWSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.2, ALogP 3.52, HBA 5, HBD 1, PSA 68.12, QED 0.78
Compound (SMILES): CC1(C)OC(O)=C2C1=NC1=C(C(=O)COC1)C2c1ccc(F)c(Br)c1
InChIKey: KEPPOWJVOYYEID-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1(C)C)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WLRALWDNXQLRMA-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1
InChIKey: SFRJZUUWOHSDKB-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)OC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RTGYQVIYIWQPHQ-VXGBXAGGSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.2, ALogP 3.52, HBA 5, HBD 1, PSA 68.12, QED 0.78
Compound (SMILES): CC1(C)OCC2=NC3=C(C(=O)COC3)C(c3ccc(F)c(Br)c3)C2=C1O
InChIKey: PKIUUEMDGGFUKF-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.25, ALogP 3.6, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: AMNIWOGJSGRPMO-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: UTHUTBNOTJCXJO-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC(C)[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: SGEYYGCVCUZKNF-KDOFPFPSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 422.25, ALogP 3.8, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1(C)C)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WLRALWDNXQLRMA-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)OCC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VINBRMNMPKMHAE-QWHCGFSZSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 408.22, ALogP 3.91, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC1(C)OCC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(O)C(C)(C)OCC1=N2
InChIKey: OIOMWMIUBBEQOE-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 450.3, ALogP 4.38, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): CC(C)[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: SGEYYGCVCUZKNF-RDTXWAMCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 422.25, ALogP 3.8, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)OCC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VINBRMNMPKMHAE-CHWSQXEVSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.22, ALogP 3.91, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): O=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(O)C3(CCCC3)OCC1=N2
InChIKey: XZWCZDHTOLUFGC-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 448.29, ALogP 4.13, HBA 5, HBD 1, PSA 68.12, QED 0.7