lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(F)c(F)c2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: BXTJBDFTOZHBBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.46, ALogP 3.88, HBA 6, HBD 0, PSA 82.44, QED 0.33
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(-c2ccncc2)c1)C(F)(F)F
InChIKey: YFFIVCWTZADPKX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 488.4, ALogP 5.92, HBA 4, HBD 1, PSA 45.59, QED 0.38
Compound (SMILES): OB(O)c1cc2cc(COCc3ccccc3)ccc2s1
InChIKey: FQAPYKJKLMNWLX-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 298.17
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: NIKHJZLUYLYLDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.51, ALogP 3.61, HBA 7, HBD 0, PSA 91.67, QED 0.32
Compound (SMILES): OB(O)c1cc2cc(CSc3ccccc3)ccc2s1
InChIKey: NKBQQHAXUYEGJK-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.21
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: AXTHOZVHQXIIDB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.48, ALogP 3.6, HBA 6, HBD 0, PSA 82.44, QED 0.35
Compound (SMILES): COc1ccc(NCc2ccc3sc(B(O)O)cc3c2)cc1OC
InChIKey: IQEFBPFYMDWCHP-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.21
Compound (SMILES): OCCN(CCO)Cc1ccc2sc(B(O)O)cc2c1
InChIKey: ZCHQBQNKHHGUIG-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 295.17
Compound (SMILES): OB(O)c1cc2cc(CN3CCNCC3)ccc2s1
InChIKey: AKBSFHBVPHVWIW-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.17
Compound (SMILES): OB(O)c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1
InChIKey: DDMLJZBFSFVMIE-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 326.98
Compound (SMILES): CC(=O)c1ccc(NCc2ccc3sc(B(O)O)cc3c2)cc1
InChIKey: HSPMSGHIXSXVHR-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.2
Compound (SMILES): OB(O)c1cc2cc(CNc3ccc(N4CCOCC4)cc3)ccc2s1
InChIKey: XERIMYALBKZDJZ-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.27
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(CN(CC(O)C(F)(F)F)c3cccc(Oc4ccccc4)c3)c2)c1
InChIKey: AFXPAANAPGQDRP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.55, ALogP 7.82, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): O=C(O)CNCc1ccc2sc(B(O)O)cc2c1
InChIKey: VRCPBICEVAIMRL-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 265.1
Compound (SMILES): Nn1cn[n+](Cc2ccc3sc(B(O)O)cc3c2)c1
InChIKey: OIJFJYAPZDYGLS-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 275.12
Compound (SMILES): OB(O)C1=CCCS1
InChIKey: HBWATGYSAHIWIX-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 129.98
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: PDRZJQQNEQFCOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.51, ALogP 3.91, HBA 6, HBD 0, PSA 82.44, QED 0.34
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: UGLGEDIICPRJSU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.48, ALogP 4.62, HBA 6, HBD 0, PSA 82.44, QED 0.29
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: DTISQXWPPLXDQJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.67, ALogP 6.01, HBA 4, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2ccccc2)cc1
InChIKey: OHQKVAGCOJUASV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 473.64, ALogP 6, HBA 3, HBD 2, PSA 74.85, QED 0.26
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XNAWCAPRTKCJAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 541.64, ALogP 7.02, HBA 3, HBD 2, PSA 74.85, QED 0.2
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2ccc(F)cc2)cc1
InChIKey: FAZSWVVIXMDBTB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 491.63, ALogP 6.14, HBA 3, HBD 2, PSA 74.85, QED 0.25
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2cccc(OC)c2)cc1
InChIKey: RBQNXEBTXPOZRX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 503.67, ALogP 6.01, HBA 4, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccc(OC)cc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: AAASTTXAYJCATC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.69, ALogP 6.01, HBA 5, HBD 2, PSA 93.31, QED 0.21
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccc(C)cc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: KWQSKDZDXFMDEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.7, ALogP 6.31, HBA 4, HBD 2, PSA 84.08, QED 0.22
Compound (SMILES): Cc1c(CC(=O)NCCCO[N+](=O)[O-])c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: QJJDMVZYFRBIHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 445.86, ALogP 3.25, HBA 7, HBD 2, PSA 123.7, QED 0.31
Compound (SMILES): Cc1c(CC(=O)NCCCO[N+](=O)[O-])c2cc(OS(N)(=O)=O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: RTTPDRSQRGKDRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.94, ALogP 2.13, HBA 9, HBD 2, PSA 172.86, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccc(Cl)cc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: CKYDMGMTZUKNSI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.11, ALogP 6.66, HBA 4, HBD 2, PSA 84.08, QED 0.2
Compound (SMILES): CCCCC(O)CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1
InChIKey: IJUIYWLDJJQNFM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 459.51, ALogP 6.94, HBA 4, HBD 1, PSA 41.93, QED 0.34
Compound (SMILES): Cc1c(CC(=O)NCCCO)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: ROGIZQKZYSAYNA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 400.86, ALogP 3.04, HBA 5, HBD 3, PSA 91.56, QED 0.55
Compound (SMILES): COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
InChIKey: KSSRZUXSJXSLKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.24, ALogP 4.58, HBA 4, HBD 1, PSA 68.53, QED 0.71
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: FGXOCWPJGAEBJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 548.67, ALogP 5.91, HBA 6, HBD 2, PSA 127.22, QED 0.12
Compound (SMILES): COc1cc2c(CC(=O)NCCCO[N+](=O)[O-])c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
InChIKey: YCVNAUDTLXBCJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.33, ALogP 4.21, HBA 7, HBD 1, PSA 112.7, QED 0.27
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: BETXSZGRJHQKGX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.57, ALogP 4.34, HBA 4, HBD 2, PSA 84.08, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LDTKUCHYCAUAFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 459.89, ALogP 3.56, HBA 7, HBD 1, PSA 112.7, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCC(C)(C)CO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XRMGAEQKAZUUKD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 487.94, ALogP 4.19, HBA 7, HBD 1, PSA 112.7, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)NCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: SFHUMPQJFLDISM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.93, ALogP 3.74, HBA 7, HBD 2, PSA 124.73, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CCNS(=O)(=O)CCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: OGLOZKAFGOPOJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 509.97, ALogP 3.36, HBA 8, HBD 1, PSA 129.77, QED 0.24
Compound (SMILES): COc1ccc2c(c1)c(CCNS(=O)(=O)CCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DQSBFGDMPUUXNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 464.97, ALogP 3.14, HBA 6, HBD 2, PSA 97.63, QED 0.51
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: OOAADWMCLODKTI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.6, ALogP 4.65, HBA 4, HBD 2, PSA 84.08, QED 0.42
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(C3CC3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: SXISIULWCHSXDG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.64, ALogP 5.22, HBA 4, HBD 2, PSA 84.08, QED 0.36
Compound (SMILES): COc1ccc2c(c1Cl)c(CC(=O)OCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: SQFLZSNZRKFLSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.36, ALogP 6.24, HBA 5, HBD 0, PSA 57.53, QED 0.31
Compound (SMILES): COc1cc2c(CC(=O)OCc3ccccc3)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
InChIKey: JKSQJMRKNPBBNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.36, ALogP 6.24, HBA 5, HBD 0, PSA 57.53, QED 0.31
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(C(C)(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: IOVZBAZXWPWNPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 483.68, ALogP 5.64, HBA 4, HBD 2, PSA 84.08, QED 0.35
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccncc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: IERMWUNTRGAXSX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 504.66, ALogP 5.4, HBA 5, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3cccnc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: SLUAOCPWQGJERK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 504.66, ALogP 5.4, HBA 5, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(C)cc3)o2)cc1OC
InChIKey: CDRZWFCTOYIQCZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.37, ALogP 3.73, HBA 6, HBD 1, PSA 69.41, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IBMWAPWIRVLFOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 595.91, ALogP 2.32, HBA 13, HBD 1, PSA 217.44, QED 0.21
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccn3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: ZQXWPKZXNHMHOV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 504.66, ALogP 5.4, HBA 5, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UDMLYEZNRAVMGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 414.85, ALogP 3.44, HBA 6, HBD 1, PSA 86.63, QED 0.66
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3cnccn3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: UPKZDOWFHUACHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 505.64, ALogP 4.8, HBA 6, HBD 2, PSA 109.86, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(OC(C)=O)C(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HLAFZWUYZNOMNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 456.88, ALogP 3.7, HBA 7, HBD 0, PSA 94.91, QED 0.56
Compound (SMILES): c1ccc(Cc2nnc(Nc3ccccc3)o2)cc1
InChIKey: XEYXALFBHVEWEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 3.4, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NOCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IHNHZPUXLFCCIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 416.86, ALogP 2.88, HBA 6, HBD 2, PSA 89.79, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NOCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IKHHVQRHKWOTPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.89, ALogP 3.27, HBA 6, HBD 2, PSA 89.79, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JIAQEPVMVLWTJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.81, ALogP 3.84, HBA 4, HBD 1, PSA 51.46, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c(CCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UDIIURVKMXXJME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.81, ALogP 4.05, HBA 6, HBD 0, PSA 83.6, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(CCOC(=O)NS(=O)(=O)NCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ZPFRLOFGLADBJJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.99, ALogP 3, HBA 10, HBD 2, PSA 168.1, QED 0.19
Compound (SMILES): COc1ccc2c(c1)c(CCOC(=O)NCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XZTRRPDTHSGHNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.91, ALogP 4.17, HBA 8, HBD 1, PSA 121.93, QED 0.26
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3csc(C)n3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: JWRJDNKQWPRGDJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 524.71, ALogP 5.77, HBA 6, HBD 2, PSA 96.97, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)c1ccc(O[N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: QUKICXMMPBNHGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 507.93, ALogP 4.84, HBA 7, HBD 1, PSA 112.7, QED 0.27
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: OCHGUZOCNQYXGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.7, ALogP 6.07, HBA 5, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(CCNS(=O)(=O)c1ccc(CO[N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FJKRWHZWBWPPEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 558.01, ALogP 4.53, HBA 8, HBD 1, PSA 129.77, QED 0.22
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCc2nc(-c3ccccc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: SPQFEFPDZVEBGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 517.7, ALogP 6.4, HBA 4, HBD 2, PSA 84.08, QED 0.2
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: HLVHZCHBQXLZGI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 523.72, ALogP 6.46, HBA 5, HBD 2, PSA 84.08, QED 0.2
Compound (SMILES): c1ccc(-c2nc(-c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)[nH]4)cc3)[nH]c2-c2ccccc2)cc1
InChIKey: MKRQQXYFSWSAIS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.63, ALogP 9.13, HBA 2, HBD 2, PSA 57.36, QED 0.23
Compound (SMILES): Oc1cc(CN2CCOCC2)c(O)cc1CN1CCOCC1
InChIKey: DGGCIZWVIVXHFR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 0.76, HBA 6, HBD 2, PSA 65.4, QED 0.8
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DSLOKYMAUNMOMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 447.56, ALogP 4.58, HBA 4, HBD 2, PSA 84.08, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(OC)c3)cc2)c1
InChIKey: BTEAFZRBSOWUOB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): c1ccc(NCc2ccc(CNc3ccccc3)cc2)cc1
InChIKey: DXWQPWMYKQYRDS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 288.39, ALogP 4.91, HBA 2, HBD 2, PSA 24.06, QED 0.67
Compound (SMILES): CCCCN1CCN(S(=O)(=O)NCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)CC1
InChIKey: LFSMDCYQBOCYQC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.69, ALogP 3.61, HBA 6, HBD 2, PSA 90.56, QED 0.42
Compound (SMILES): CCCCCN1CCN(S(=O)(=O)NCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)CC1
InChIKey: XOMUQLAAMXZNKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.72, ALogP 4, HBA 6, HBD 2, PSA 90.56, QED 0.35
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccs3)nc2CCNS(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: VDHKOWSRLQHFMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 558.13, ALogP 4.67, HBA 6, HBD 2, PSA 90.56, QED 0.31
Compound (SMILES): CCOc1ccc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)nn1
InChIKey: JBAFEJCXHMAIBL-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.1862 nM (pChEMBL 9.729999542236328)
Descriptors: MW 442.57, ALogP 4.61, HBA 7, HBD 0, PSA 68.96, QED 0.42
Compound (SMILES): c1ccc(NCc2ccc(CNc3ccccc3)c3ccccc23)cc1
InChIKey: BOYIDLLYXRSLBV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 338.45, ALogP 6.06, HBA 2, HBD 2, PSA 24.06, QED 0.45
Compound (SMILES): Cc1c(C)c(CNc2ccccc2)c(C)c(C)c1CNc1ccccc1
InChIKey: PQFJPYAXFPDZSZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.5, ALogP 6.14, HBA 2, HBD 2, PSA 24.06, QED 0.56
Compound (SMILES): c1ccc(NCc2c3ccccc3c(CNc3ccccc3)c3ccccc23)cc1
InChIKey: OGSNOBAUXKULTO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 388.51, ALogP 7.22, HBA 2, HBD 2, PSA 24.06, QED 0.3
Compound (SMILES): Cc1cc(CNc2ccccc2)c(C)cc1CNc1ccccc1
InChIKey: YHISBKKOGGHIDE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 316.45, ALogP 5.53, HBA 2, HBD 2, PSA 24.06, QED 0.62
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
InChIKey: UBGUQYHIHIWAKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.43, ALogP 4.54, HBA 3, HBD 1, PSA 45.75, QED 0.82
Compound (SMILES): c1ccc(NCc2cccc(CNc3ccccc3)c2)cc1
InChIKey: KPNVMOKSYWQETM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 288.39, ALogP 4.91, HBA 2, HBD 2, PSA 24.06, QED 0.67
Compound (SMILES): c1ccc(NCc2ccccc2CNc2ccccc2)cc1
InChIKey: DUFOCPLFMQSMJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 288.39, ALogP 4.91, HBA 2, HBD 2, PSA 24.06, QED 0.67
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccccn1
InChIKey: TVAWFBREUZKKRV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 397.53, ALogP 4.82, HBA 5, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): Cc1nc(N2CCCC2)ncc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: DWAOPDWPKFXRII-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 401.56, ALogP 4.63, HBA 5, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): Cc1cc2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c(C)n2n1
InChIKey: NJPWXCCVGLUPFM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 385.51, ALogP 4.59, HBA 5, HBD 0, PSA 46.32, QED 0.52
Compound (SMILES): Cc1nn(C)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: GGGPOYPNHTZKFQ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 334.47, ALogP 3.97, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): c1ccc(CNc2ccccc2)cc1
InChIKey: GTWJETSWSUWSEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.25, ALogP 3.3, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Cc1nc2ncccc2cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: VLKAMDZYTNJHHG-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 382.51, ALogP 5.18, HBA 4, HBD 0, PSA 41.91, QED 0.49
Compound (SMILES): c1ccc(NCc2cc(CNc3ccccc3)cc(CNc3ccccc3)c2)cc1
InChIKey: GTEQWROEEALZGI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.53, ALogP 6.52, HBA 3, HBD 3, PSA 36.09, QED 0.3
Compound (SMILES): CC(Nc1ccccc1)c1ccc(C(C)Nc2ccccc2)cc1
InChIKey: LESHUEYGKQTRAQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 316.45, ALogP 6.03, HBA 2, HBD 2, PSA 24.06, QED 0.58
Compound (SMILES): CN(Cc1ccc(CN(C)c2ccccc2)cc1)c1ccccc1
InChIKey: VPCPAFURUMVILF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 316.45, ALogP 4.96, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccs3)nc2CCNS(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: XYWVTJKIQVAFBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 592.57, ALogP 5.32, HBA 6, HBD 2, PSA 90.56, QED 0.27
Compound (SMILES): c1ccc(NCCc2ccc(CCNc3ccccc3)cc2)cc1
InChIKey: KYUOJDGFIHKBIW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 316.45, ALogP 5, HBA 2, HBD 2, PSA 24.06, QED 0.61
Compound (SMILES): c1ccc(NCCNCc2ccc(CNCCNc3ccccc3)cc2)cc1
InChIKey: HJOSNJZPJGEHBV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.53, ALogP 4.09, HBA 4, HBD 4, PSA 48.12, QED 0.36
Compound (SMILES): c1ccc(CNCc2ccc(CNCc3ccccc3)cc2)cc1
InChIKey: PSMQNQWPTFFHIR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 316.45, ALogP 4.27, HBA 2, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccc(CNc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: SFYPSJQMWPLISV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.39, ALogP 4.73, HBA 6, HBD 2, PSA 110.34, QED 0.43
Compound (SMILES): Fc1ccc(NCc2ccc(CNc3ccc(F)cc3)cc2)cc1
InChIKey: SUUDYWHTZUIYLO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.37, ALogP 5.19, HBA 2, HBD 2, PSA 24.06, QED 0.65