lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCc2cn(-c3ccccc3)c3ccc(CCC(=O)O)cc23)cc1.NC(CO)(CO)CO
InChIKey: COZQXSPSXXFKHV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 399.49, ALogP 5.44, HBA 3, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): COc1cccc(CCc2cn(-c3ccccc3)c3ccc(CCC(=O)O)cc23)c1.NC(CO)(CO)CO
InChIKey: ODTOCRYJRAWNBP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.49, ALogP 5.44, HBA 3, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): COc1ccc(CCc2cn(-c3ccccc3)c3ccc(CCC(=O)O)cc23)cc1OC.NC(CO)(CO)CO
InChIKey: VLHCFKNREBDKGB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.52, ALogP 5.45, HBA 4, HBD 1, PSA 60.69, QED 0.38
Compound (SMILES): O=C(CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1)NO
InChIKey: SXFXJQBUROQZHK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.48, ALogP 4.85, HBA 3, HBD 2, PSA 54.26, QED 0.35
Compound (SMILES): N#CNC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1
InChIKey: VDOHKNPUILZQPB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 393.49, ALogP 4.95, HBA 3, HBD 1, PSA 57.82, QED 0.36
Compound (SMILES): c1ccc(CCc2cn(-c3ccccc3)c3ccc(CCc4nnn[nH]4)cc23)cc1
InChIKey: XCXOKNFAUKJNHT-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 393.49, ALogP 4.71, HBA 4, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): NC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1
InChIKey: WQJKOHQLJXHYMV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 4.83, HBA 2, HBD 1, PSA 48.02, QED 0.5
Compound (SMILES): O=C(CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1)C(F)(F)F
InChIKey: XLHIKBZKAFPGNY-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.46, ALogP 6.48, HBA 2, HBD 0, PSA 22, QED 0.33
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1
InChIKey: RSIQENTVKXZIBD-DTQAZKPQSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.45, ALogP 5.51, HBA 2, HBD 1, PSA 42.23, QED 0.46
Compound (SMILES): O=C(O)COc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1
InChIKey: UYOWOXLGNJQXLO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 371.44, ALogP 4.88, HBA 3, HBD 1, PSA 51.46, QED 0.5
Compound (SMILES): CC(Oc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1)C(=O)O.NC(CO)(CO)CO
InChIKey: OTPBDHCEKFLZJL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 385.46, ALogP 5.27, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): O=C(O)CCOc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1
InChIKey: DSFMMYDRPCZABL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.46, ALogP 5.27, HBA 3, HBD 1, PSA 51.46, QED 0.45
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCc1ccc2c(CCc3ccccc3)cn(-c3ccccc3)c2c1
InChIKey: DPVSMFSIPXLMPD-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.46, ALogP 5.43, HBA 2, HBD 1, PSA 42.23, QED 0.47
Compound (SMILES): O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2Cc1ccccc1
InChIKey: XZLXWVHJACUSMQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.49, ALogP 5.49, HBA 2, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(O)cc1
InChIKey: MMEWQFWVXJSXKG-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.46, ALogP 5.14, HBA 3, HBD 2, PSA 62.46, QED 0.46
Compound (SMILES): O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1cccc(O)c1
InChIKey: AQHKPEFZJRHGSK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.46, ALogP 5.14, HBA 3, HBD 2, PSA 62.46, QED 0.46
Compound (SMILES): O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1O
InChIKey: SOLFMIFKCDTCKJ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.46, ALogP 5.14, HBA 3, HBD 2, PSA 62.46, QED 0.46
Compound (SMILES): COc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1.NC(CO)(CO)CO
InChIKey: QGGQYTJTZFGQPR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.49, ALogP 5.44, HBA 3, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCOc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1.NC(CO)(CO)CO
InChIKey: SYGFDVPJNPWMRK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.52, ALogP 5.83, HBA 3, HBD 1, PSA 51.46, QED 0.38
Compound (SMILES): CCCOc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1
InChIKey: BBBOXZGGSCSUKF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.54, ALogP 6.22, HBA 3, HBD 1, PSA 51.46, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)NCc2ccccc2-c2ccccc2)CC1
InChIKey: XXDUNESUYGIQFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 186.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 429.56, ALogP 4.19, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2ccccc2-c2ccccc2)CC1
InChIKey: DLRXKLCJAXDRSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.59, ALogP 4.58, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2)CC1
InChIKey: QOQHJSPJOVWDLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 457.62, ALogP 4.97, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2)CC1
InChIKey: XNINUOTXWAEWTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 471.65, ALogP 5.36, HBA 4, HBD 1, PSA 44.81, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2F)CC1
InChIKey: UEFGRCPYUMNDCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.61, ALogP 5.11, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2cccc(F)c2)CC1
InChIKey: UADSLLYNOCSLDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.61, ALogP 5.11, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccc(F)cc2)CC1
InChIKey: ZVLWFFLPGGKLHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.61, ALogP 5.11, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: JUVUVFRLXMQWRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 8.69 nM (pChEMBL 8.0600004196167)
Descriptors: MW 492.06, ALogP 5.62, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2cccc(Cl)c2)CC1
InChIKey: VURLZAAIOYATGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 405.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 492.06, ALogP 5.62, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccc(Cl)cc2)CC1
InChIKey: FBVNPOCYNMIATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 492.06, ALogP 5.62, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): COc1ccccc1-c1ccccc1CNC(=O)CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: LBDUIOXDBNBKAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 487.64, ALogP 4.98, HBA 5, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): COc1cccc(-c2ccccc2CNC(=O)CCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HQAIPJXVFLLICJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.64, ALogP 4.98, HBA 5, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): COc1ccc(-c2ccccc2CNC(=O)CCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: PLGJOYOUPSRTQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 487.64, ALogP 4.98, HBA 5, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2c(OC)cccc2OC)CC1
InChIKey: JDIXJVWFIJKEQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 517.67, ALogP 4.99, HBA 6, HBD 1, PSA 63.27, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2C)CC1
InChIKey: UJJXGYUTJNDVSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 471.65, ALogP 5.28, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2cccc(C)c2)CC1
InChIKey: RBMLENGPJGLNFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 471.65, ALogP 5.28, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccc(C)cc2)CC1
InChIKey: MXBSUWFNWMJIRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 471.65, ALogP 5.28, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: ANPFRFVYZOJCRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 478.04, ALogP 5.23, HBA 4, HBD 1, PSA 44.81, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: IAKYDYYOYGXWAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.09, ALogP 6.01, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: JFSMZTDNJFICOR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 447.48, ALogP 2.66, HBA 9, HBD 2, PSA 156.77, QED 0.47
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KQEBASQDUJBNAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 8.41 nM (pChEMBL 8.069999694824219)
Descriptors: MW 490.47, ALogP 3.81, HBA 8, HBD 2, PSA 132.98, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3cnc4nc(N)nc(C)c4c3)cnc2OC)cc1
InChIKey: BWJXMSDHBCHJHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 452.5, ALogP 2.8, HBA 9, HBD 2, PSA 142.21, QED 0.45
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1cccs1
InChIKey: AGEJZNKBSFIHNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 428.5, ALogP 2.85, HBA 9, HBD 2, PSA 132.98, QED 0.5
Compound (SMILES): Cc1nc(N)nc2ncc(-c3cnc4[nH]cc(NS(=O)(=O)c5ccc(F)cc5F)c4c3)cc12
InChIKey: GWVCFLYILHNPFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.46, ALogP 3.54, HBA 7, HBD 3, PSA 139.54, QED 0.37
Compound (SMILES): Cc1nc(N)nc2ncc(-c3cnc4[nH]nc(NS(=O)(=O)c5ccc(F)cc5F)c4c3)cc12
InChIKey: GDZUBVFIHRIFMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 468.45, ALogP 2.93, HBA 8, HBD 3, PSA 152.43, QED 0.36
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccccc1
InChIKey: LORJNYGLNORQEM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.47, ALogP 2.79, HBA 8, HBD 2, PSA 132.98, QED 0.5
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NC(=O)c1ccc(F)cc1F
InChIKey: VOUKSHVJGPPYQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.4, ALogP 3.52, HBA 7, HBD 2, PSA 115.91, QED 0.52
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NC(=O)Nc1ccc(F)cc1F
InChIKey: QTOFQMJDWYBGNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.41, ALogP 3.91, HBA 7, HBD 3, PSA 127.94, QED 0.44
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cn1
InChIKey: JIAQQDSNBZDYSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 268.28, ALogP 1.38, HBA 7, HBD 1, PSA 99.7, QED 0.75
Compound (SMILES): Cc1nc(N)nc2ncc(-c3cnc4[nH]ccc4c3)cc12
InChIKey: AHGCRRYIBUGURF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 276.3, ALogP 2.46, HBA 5, HBD 2, PSA 93.37, QED 0.56
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(C)(=O)=O
InChIKey: QYCVDEJKGBPKKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 360.4, ALogP 1.36, HBA 8, HBD 2, PSA 132.98, QED 0.71
Compound (SMILES): F[P-](F)(F)(F)(F)F.[Na+]
InChIKey: KMADQUOCJBLXRP-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: Inhibition of sodium iodide symporter in rat FRTL5 cells assessed as decrease in sodium iodide uptake after 60 mins by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 167.95
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1
InChIKey: ZGJFXDRVSYXOLA-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 411.26, ALogP 4.11, HBA 6, HBD 1, PSA 85.38, QED 0.35
Compound (SMILES): CCCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: OWWFNGKRPQRXSO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 357.38, ALogP 3.62, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: KKMHGEIPUCNGMV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 357.38, ALogP 3.47, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1
InChIKey: FIRUYGSSFWLQAV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 355.36, ALogP 3.23, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: GYIFHGGYNPKLFC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 371.4, ALogP 3.86, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: GYIFHGGYNPKLFC-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 371.4, ALogP 3.86, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CC(C)CC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: WZDMGPQZSYGNHQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 371.4, ALogP 3.86, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: SYHGCPWPGRJVAB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 397.32, ALogP 3.77, HBA 2, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)CCC(F)(F)F)CC1
InChIKey: ZWUAPSAUHLJRRI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 411.35, ALogP 4.16, HBA 2, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: NVOAQTGFDHEACZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 345.49, ALogP 3.97, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIKey: FABHFBAYMRVPMH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 359.51, ALogP 4.14, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: NOOIQLUVAYRKPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 471.42, ALogP 5.13, HBA 2, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: JJTRXUZGZKAXQD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 387.4, ALogP 3.74, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CCC(C)C(=O)N1CCC(NC(=O)NC2CCCCC2)CC1
InChIKey: KOQQKBMWPPGUQF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 309.45, ALogP 2.66, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CCC(C)C(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1
InChIKey: KIFXYZAYVCHLJB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 323.48, ALogP 3.05, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCC(C)C(=O)N1CCC(NC(=O)N[C@H]2CC[C@H](CC)CC2)CC1
InChIKey: HSYJKFPFMKFCBR-KURUOMIPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 337.51, ALogP 3.29, HBA 2, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: HUQRFIVGTWYKFR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 373.38, ALogP 3.35, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: ICRSQYVYVJRSAL-IKWJTQSMSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.65, ALogP 3.71, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: YPFQADFBYRSGKK-HGVDYVRTSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 633.87, ALogP 5.4, HBA 5, HBD 1, PSA 83.91, QED 0.12
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: VCZGDSFNEDWIAL-APPDCXGPSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 683.93, ALogP 6.56, HBA 5, HBD 1, PSA 83.91, QED 0.08
Compound (SMILES): C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
InChIKey: WDUHZFDQSFNRMQ-BFHBPWAQSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 446.63, ALogP 2.7, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): C[N+](C)(CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: JMUFSSHYXINKCS-JKXKHPSBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 619.8, ALogP 3.76, HBA 6, HBD 1, PSA 96.44, QED 0.11
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
InChIKey: WXPPKUFPMLKLIE-SGMQLFCJSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 697.92, ALogP 5.55, HBA 6, HBD 1, PSA 96.44, QED 0.07
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1.[Br-]
InChIKey: OMZJEBASGVBPDJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: FPHWGFLMEISJRG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 576.78, ALogP 4.93, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: YFMZADLVFZBXCN-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.5, ALogP 2.08, HBA 3, HBD 0, PSA 30.82, QED 0.37
Compound (SMILES): CN1CCc2ccc(N3C(=O)CSC34C(=O)Nc3ccccc34)cc2CC1
InChIKey: ZVZZZABVFDLSKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.49, ALogP 2.6, HBA 4, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)cc2)C1
InChIKey: VTWBWUXJZYSPKK-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta val297leu mutant (unknown origin) assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 328.84, ALogP 5.4, HBA 3, HBD 1, PSA 35.83, QED 0.8
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccc(O)cc2)C1
InChIKey: WYKVOSKSLKUTPE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Colorimetric Assay: The activities of COX-1 and COX-2 were measured after the addition of arachidonic acid and incubation at 25° C. for 5 min by absorbance at 590 nm as specified by the manufacturer.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 4.44, HBA 4, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): CC(C)(C)C1=NN(c2cccc(C(F)(F)F)c2)C(c2ccc(O)cc2)C1
InChIKey: DNQXPQJJJOHBAO-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.39, ALogP 5.76, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(F)c(Cl)c2)C(c2ccc(O)cc2)C1
InChIKey: RIAXPOVTXFEXGN-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.83, ALogP 5.54, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(F)c(F)c2)C(c2ccc(O)cc2)C1
InChIKey: WGGHGNNQHQYAOE-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.38, ALogP 5.02, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): Oc1ccccc1C1=NN(c2cccc(Cl)c2)C(c2cc(F)c(O)c(F)c2)C1
InChIKey: CSCSBBSQLJHGCJ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.81, ALogP 5.39, HBA 4, HBD 2, PSA 56.06, QED 0.62
Compound (SMILES): Oc1ccccc1C1=NN(c2cccc(Cl)c2)C(c2ccc(O)c(F)c2F)C1
InChIKey: IWYZSYOXYGMZMV-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 400.81, ALogP 5.39, HBA 4, HBD 2, PSA 56.06, QED 0.62
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(F)c(F)c2F)C(c2ccc(O)cc2)C1
InChIKey: RDAIYPYLHQHYKX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.37, ALogP 5.16, HBA 3, HBD 1, PSA 35.83, QED 0.76
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(Cl)cc2)cc1
InChIKey: NWSQLUABZAZNLT-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.83, ALogP 5.11, HBA 4, HBD 2, PSA 56.06, QED 0.68
Compound (SMILES): Oc1ccc(C2CC(c3cccs3)=NN2c2ccc(Br)cc2)cc1
InChIKey: UMLLXYBGJNMIJH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS induction in mouse RAW264.7 cells assessed as NO production
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 399.31, ALogP 5.57, HBA 4, HBD 1, PSA 35.83, QED 0.62
Compound (SMILES): Oc1ccc(C2CC(c3cccs3)=NN2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: QUXYAWGELQKXGX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS induction in mouse RAW264.7 cells assessed as NO production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 388.41, ALogP 5.83, HBA 4, HBD 1, PSA 35.83, QED 0.61
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2cccc(O)c2)C1
InChIKey: RTOUTFVQBVFHIY-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 328.84, ALogP 5.4, HBA 3, HBD 1, PSA 35.83, QED 0.8
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)c(F)c2)C1
InChIKey: GITCVVILKRXPES-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 346.83, ALogP 5.54, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)c(Cl)c2)C1
InChIKey: JKDMJTJJMOVVOW-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta val297leu mutant (unknown origin) assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 363.29, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.7
Compound (SMILES): CC(C)(C)C1=NN(c2cccc(Cl)c2)C(c2ccc(F)c(O)c2)C1
InChIKey: YKVBJUAOAMFYIU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS induction in mouse RAW264.7 cells assessed as NO production
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 346.83, ALogP 5.54, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(O)c(F)c3)C2)c(O)c1
InChIKey: VNOPTNCUEVRKCG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 398.82, ALogP 4.95, HBA 5, HBD 3, PSA 76.29, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(-c2ccc(O)c(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: ZLRFODVXGAQAGF-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 361.27, ALogP 5.85, HBA 3, HBD 1, PSA 38.05, QED 0.62
Compound (SMILES): O=c1c2cc(OCc3ccccc3)ccc2nc2n1CCCN2
InChIKey: AITPFQDSQQWBJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.35, ALogP 2.79, HBA 5, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): CN1CCCn2c1nc1ccc(OCc3ccccc3)cc1c2=O
InChIKey: CSFLHVJDZJVTBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 321.38, ALogP 2.82, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=c1c2cc(OCc3ccccc3)ccc2nc2n1CCCN2CCCN1CCCCC1
InChIKey: KONKWDVSMVGCDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 432.57, ALogP 4.06, HBA 6, HBD 0, PSA 50.6, QED 0.56
Compound (SMILES): O=c1c2cc(O)ccc2nc2n1CCCN2CCCN1CCCCC1
InChIKey: JJIZWEOYBMMOFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.44, ALogP 2.19, HBA 6, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): CCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIKey: XKYMEYUPFFNUPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 16292.96 nM (pChEMBL 4.789999961853027)
Descriptors: MW 330.39, ALogP 2.12, HBA 6, HBD 1, PSA 76.46, QED 0.87
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIKey: KTFMUWDMOOIEGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 5970.35 nM (pChEMBL 5.21999979019165)
Descriptors: MW 372.47, ALogP 3.3, HBA 6, HBD 1, PSA 76.46, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4C)c1
InChIKey: YPDYTVZLHYCEPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 5457.58 nM (pChEMBL 5.260000228881836)
Descriptors: MW 380.4, ALogP 2.86, HBA 7, HBD 1, PSA 85.69, QED 0.75
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4C)cc1
InChIKey: XPYXFLHXHUPWDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 392.46, ALogP 3.97, HBA 6, HBD 1, PSA 76.46, QED 0.73