lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(I)cc2)CC1
InChIKey: AQTJQKXESLVQJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.28, ALogP 2.01, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccccc2)CC1
InChIKey: JMIOQNWZLYKZAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 268.38, ALogP 1.4, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: KTFVJJTZAHUNDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 282.41, ALogP 1.71, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: IQOBETABGVPKIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 310.46, ALogP 2.52, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: DAJNTHNLKGMDAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 296.44, ALogP 1.96, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCCc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: HAUIGQOXVOXKHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 310.46, ALogP 2.35, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: XDRCNFGQZMLUDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.48, ALogP 3.07, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: QBWYEQWVMQICMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 340.49, ALogP 2.58, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: LSDPEHNPWLMKGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 2448 nM (pChEMBL 5.610000133514404)
Descriptors: MW 352.38, ALogP 2.3, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIKey: CCLYUEZDEYJDIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.39, ALogP 1.27, HBA 4, HBD 0, PSA 64.41, QED 0.84
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: IMMALSULMDTGJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 1.31, HBA 5, HBD 0, PSA 83.76, QED 0.62
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: GYQGHALALWJQKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.38, ALogP 2.42, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: WSLJSAYZBXRCDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 1859 nM (pChEMBL 5.730000019073486)
Descriptors: MW 286.37, ALogP 1.54, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: NLJMLUWAFFQJET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 302.83, ALogP 2.05, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)C2CCN(C)CC2)c1
InChIKey: XXXLFDTXRPCTJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 282.41, ALogP 1.71, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccccc2F)CC1
InChIKey: UKUHEWWBIAMUKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.37, ALogP 1.54, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: FUTBMBRHTKOSLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 302.83, ALogP 2.05, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(C)C1CCN(C)CC1
InChIKey: FILDMRSIVMNLJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 282.41, ALogP 1.71, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)NS(C)(=O)=O)n(C)c1C
InChIKey: IAEVMTSLPSOKNP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 in assessed as conversion of PGH2 into PGE2 at 20 degC after 5 mins by HPLC-UV analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.65, ALogP 4.75, HBA 5, HBD 1, PSA 85.24, QED 0.31
Compound (SMILES): COc1cc(OC)cc(-c2ccc(Cc3cn(Cc4ccc(F)cc4)c(N)n3)cc2)c1
InChIKey: JBPCZABGSAXGTF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated 1 hr before substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 417.48, ALogP 4.93, HBA 5, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-c2ccc(Cc3cn(Cc4cc(F)cc(F)c4)c(N)n3)cc2)c1
InChIKey: ORBISPNVMHCAMB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated 1 hr before substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 435.47, ALogP 5.07, HBA 5, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): Nc1nc(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cn1Cc1cc(F)cc(F)c1
InChIKey: PFPJTKZZKNKFFS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated 1 hr before substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 443.42, ALogP 6.07, HBA 3, HBD 1, PSA 43.84, QED 0.38
Compound (SMILES): Nc1nc(Cc2ccc(-c3cccc4oc5ccccc5c34)cc2)cn1Cc1ccccc1Cl
InChIKey: QCDSOJKTGGQUQP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated 1 hr before substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.97, ALogP 7.32, HBA 4, HBD 1, PSA 56.98, QED 0.29
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: YGRXKACSIZBOQE-RXFGNZNESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1- mediated cholesteryl ester synthesis in macrophages
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 579.74, ALogP 3.45, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@H](CO)C(=O)N[C@H](C2CCCCC2)C(=O)O1
InChIKey: YBYXVZONKTZEIB-ZCORBZMWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1- mediated cholesteryl ester synthesis in macrophages
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 605.78, ALogP 3.99, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C2=N[C@H](CO2)C(=O)N[C@H](C2CCCCC2)C(=O)O1
InChIKey: VIRNBPXGPCPMCY-ZCORBZMWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1- mediated cholesteryl ester synthesis in macrophages
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 587.76, ALogP 5.31, HBA 6, HBD 2, PSA 106.09, QED 0.41
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@H](Cn2cc(CNC(=O)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)C(=O)N[C@H](C2CCCCC2)C(=O)O1
InChIKey: QFDXNRLQXUHQMI-ACRGOTNFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1- mediated cholesteryl ester synthesis in macrophages
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1011.3
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1
InChIKey: RJSMCDQIXBAYAM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 370.54, ALogP 4.3, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Cc1cc(C)c(CN2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1
InChIKey: LDDXCDYPGRCOLI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.55, ALogP 4.66, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(NC(=O)C3CCCCCC3)CC2)c(C)c1
InChIKey: KGCYRGYJANTLTJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.59, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)CCCl)CC1
InChIKey: WGAUEUWSFVVJSP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 350.91, ALogP 2.11, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1
InChIKey: MPPYXAKRZNAIAD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 344.52, ALogP 2.52, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1
InChIKey: DUPPYVOKYGQCLR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 330.49, ALogP 2.28, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)C2CC2)CC1
InChIKey: GUENWWKVULCBSC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.48, ALogP 2.03, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)C2CCCCC2)CC1
InChIKey: BGVPCKPEQROMDY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 370.56, ALogP 3.2, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIKey: AYYMDHDNBIFQAU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 443.41, ALogP 3.69, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: HVADKTSKJVNKBF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 382.5, ALogP 3.07, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1
InChIKey: QPVXUQRDIMATDO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.54, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: RICVLHSAWJQPRW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.51, ALogP 2.83, HBA 5, HBD 1, PSA 109.62, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: DHDQFBUYSMEDFJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.54, ALogP 2.93, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: ZYVURNMRGKNCGU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 406.55, ALogP 3.13, HBA 4, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: MNJMOTRDBGSPPK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.62, ALogP 4.22, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: GLCGCRPIHVNKAJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.52, ALogP 2.8, HBA 4, HBD 1, PSA 90.27, QED 0.8
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: KXONWOKRKISOPM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.52, ALogP 2.62, HBA 4, HBD 2, PSA 103.78, QED 0.73
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: KNPMWTOSNMJNEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.51, ALogP 3.95, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: CJVPAONBKZRZMQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 443.41, ALogP 3.69, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): O=C=Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: NSKVSWSSAPJCGL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.52, ALogP 2.89, HBA 5, HBD 1, PSA 95.91, QED 0.46
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: LSZAWCHCKLCJLT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.51, ALogP 2.83, HBA 5, HBD 1, PSA 109.62, QED 0.46
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: RNILRMHDCWQMBG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.51, ALogP 3.82, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(O)cc2)CC1
InChIKey: LRYQHSPMWMSTPT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 380.51, ALogP 2.63, HBA 4, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: NZVOLAQXQNXGBB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 442.6, ALogP 2.33, HBA 5, HBD 1, PSA 100.62, QED 0.71
Compound (SMILES): CC(=O)COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: DONJZHNFFPCUMH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.57, ALogP 2.89, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: IYHJTFSUNHJEOJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 406.59, ALogP 4.05, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2Br)CC1
InChIKey: HXOVNCYJSAJXIQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 461.4, ALogP 3.83, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIKey: BOXQLVMJPSLJIF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.5, ALogP 4.08, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1
InChIKey: RZGMYSQGNODGBR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 396.53, ALogP 3.37, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN(C3CCCNC3)C2)c2ccccc21
InChIKey: YVMHHVZDNUCECN-OPEAARRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 434.97, ALogP 4.18, HBA 3, HBD 2, PSA 51.37, QED 0.64
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21
InChIKey: SGBSKNKMLNQHSJ-VCUSLETLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.94, ALogP 3.79, HBA 3, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN(C3CCNCC3)C2)c2ccccc21
InChIKey: RNBXCZIGHFUUSQ-RUZDIDTESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 434.97, ALogP 4.18, HBA 3, HBD 2, PSA 51.37, QED 0.64
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(C3CCCNC3)C2)c2ccccc21
InChIKey: ABNVVKAVWJYHCL-OPEAARRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 418.52, ALogP 3.66, HBA 3, HBD 2, PSA 51.37, QED 0.67
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(C3CNC3)C2)c2ccccc21
InChIKey: XPHCAEDIXCJNLS-HSZRJFAPSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.46, ALogP 2.88, HBA 3, HBD 2, PSA 51.37, QED 0.71
Compound (SMILES): CN1CCC(N2CC[C@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)CC1
InChIKey: MWOMEWMABYLMHK-AREMUKBSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.54, ALogP 4.01, HBA 3, HBD 1, PSA 42.58, QED 0.67
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(CC3CCCNC3)C2)c2ccccc21
InChIKey: VCFBUZYRXPVGQV-WQGFSJIWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 432.54, ALogP 3.91, HBA 3, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): CCN1CCCC(N2CC[C@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1
InChIKey: IQJWKDBLIXZGGV-IAIRZMIISA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 446.57, ALogP 4.4, HBA 3, HBD 1, PSA 42.58, QED 0.65
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(C3CCCCC3)C2)c2ccccc21
InChIKey: VDMKUDNKZWHZNN-AREMUKBSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.53, ALogP 5.24, HBA 2, HBD 1, PSA 39.34, QED 0.62
Compound (SMILES): Cc1ccc(N2CC[C@@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)cn1
InChIKey: HFQQCQMPMIYINM-AREMUKBSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 426.5, ALogP 4.82, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3C[C@]4(CCN(C5CCNC5)C4)c4ccccc43)cc2c1
InChIKey: JBIWAICPWJEDQW-OPEAARRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 400.53, ALogP 3.44, HBA 3, HBD 2, PSA 51.37, QED 0.69
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3C[C@]4(CCN(C5CCNC5)C4)c4ccccc43)cc2c1
InChIKey: HNKRVXMUKQBPJW-IXXGTQFESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.53, ALogP 3.14, HBA 4, HBD 2, PSA 60.6, QED 0.69
Compound (SMILES): COc1ccc2cc(C(=O)N3C[C@]4(CCN(C5CCNC5)C4)c4ccccc43)[nH]c2c1
InChIKey: DKUGOQDRNOECQX-IXXGTQFESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 416.53, ALogP 3.14, HBA 4, HBD 2, PSA 60.6, QED 0.69
Compound (SMILES): NC(=O)c1ccc2cc(C(=O)N3C[C@]4(CCN(C5CCNC5)C4)c4ccccc43)[nH]c2c1
InChIKey: ATTQMMYACVSETC-IXXGTQFESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 429.52, ALogP 2.23, HBA 4, HBD 3, PSA 94.46, QED 0.6
Compound (SMILES): N#Cc1ccc2cc(C(=O)N3C[C@]4(CCN(C5CCNC5)C4)c4ccccc43)[nH]c2c1
InChIKey: CBGJLMJHZXMHNJ-OPEAARRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 411.51, ALogP 3.01, HBA 4, HBD 2, PSA 75.16, QED 0.68
Compound (SMILES): O=C(c1cc2c(Cl)cccc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21
InChIKey: KZWACXAMTSGJSU-OODIQHKMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 420.94, ALogP 3.79, HBA 3, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): O=C(c1cc2ccc(F)cc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21
InChIKey: FTHSNABZISUYPK-VCUSLETLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.49, ALogP 3.27, HBA 3, HBD 2, PSA 51.37, QED 0.69
Compound (SMILES): C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccccc5[nH]4)c4ccccc43)C2)CN1
InChIKey: XXRJWFOMOOANJW-MKBNCEHSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 414.55, ALogP 3.91, HBA 3, HBD 2, PSA 51.37, QED 0.67
Compound (SMILES): C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1
InChIKey: MYPHZBOANNRFAS-JTPVZTEWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.54, ALogP 4.05, HBA 3, HBD 2, PSA 51.37, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1C
InChIKey: XEYHORKOPPWQLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 296.44, ALogP 2.02, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: LIWASMXRSKETJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.44, ALogP 2.55, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2cccc3ccsc23)CC1
InChIKey: CZNVPQZOZIPSFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.47, ALogP 2.62, HBA 4, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): NC(=O)c1c[nH]c(-c2ccnc(N)n2)c1
InChIKey: LZHRODNGEZPNSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.21, ALogP 0.15, HBA 4, HBD 3, PSA 110.68, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4C)n3)c2)CC1
InChIKey: HGBZKLOZYQAERY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.48, ALogP 2.98, HBA 8, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CC(F)(F)F)n3)c2)CC1
InChIKey: KZKAHLUAYFSINX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 543.47, ALogP 4, HBA 8, HBD 2, PSA 101.54, QED 0.43
Compound (SMILES): Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCNCC3)ccc2OC(F)(F)F)n1
InChIKey: NWYFEBANPAQUIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.45, ALogP 2.63, HBA 8, HBD 3, PSA 110.33, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO)n3)c2)CC1
InChIKey: QQIWAVQDVGCCQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 505.5, ALogP 2.43, HBA 9, HBD 3, PSA 121.77, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCOC4CCCCO4)n3)c2)CC1
InChIKey: QSICZEGMHLTDAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 589.62, ALogP 3.98, HBA 10, HBD 2, PSA 120, QED 0.36
Compound (SMILES): Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2OC(F)(F)F)n1
InChIKey: ZZEICTZAIFYWLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.57, ALogP 4.28, HBA 9, HBD 2, PSA 127.84, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1
InChIKey: CYXABCVHENZAID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.51, ALogP 3.16, HBA 8, HBD 2, PSA 87.55, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CC(F)(F)F)CCNC5=O)n3)c2)CC1
InChIKey: WAQLLQUEYANORM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 569.51, ALogP 4.19, HBA 8, HBD 2, PSA 87.55, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CCO)CCNC5=O)n3)c2)CC1
InChIKey: IOLZTNBOBLBSNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 531.54, ALogP 2.62, HBA 9, HBD 3, PSA 107.78, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)n3)c2)CC1
InChIKey: XZIWPAQTNPWRMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 601.63, ALogP 4.81, HBA 10, HBD 1, PSA 105.06, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccn3)N=C2C)cc1
InChIKey: DJAFNHXNDUJWAI-JXAWBTAJSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.42, ALogP 3.73, HBA 4, HBD 0, PSA 48.8, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccn2)c(O)c1-c1ccccc1
InChIKey: ATERHBGJBVKZCM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 251.29, ALogP 2.95, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1
InChIKey: QRWSEHGCSWJOPC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.95, ALogP 3.72, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])CC1
InChIKey: DPUOECZUUULBLU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 427.5, ALogP 2.97, HBA 5, HBD 1, PSA 109.62, QED 0.44
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1
InChIKey: WPTIZDGZCJYPQM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.3, ALogP 4.45, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Br)CC1
InChIKey: ZTCCASYNHFMINC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 511.4, ALogP 4.71, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1
InChIKey: LJFHPWXJDBHGHG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 392.57, ALogP 3.54, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1
InChIKey: OTWJUVWRDCALEU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.54, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: SPLUYEYMSZNKHN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.51, ALogP 2.83, HBA 5, HBD 1, PSA 109.62, QED 0.46
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1
InChIKey: RKOMEKVKFTXSIZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.52, ALogP 2.62, HBA 4, HBD 2, PSA 103.78, QED 0.73
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1
InChIKey: RMFMXIRGLSXBMP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 423.54, ALogP 3.14, HBA 5, HBD 1, PSA 109.62, QED 0.44
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CC1
InChIKey: QQPQBKVBJGIUKF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 511.4, ALogP 4.71, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1OC
InChIKey: UFIFAEICLLLKRH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 424.56, ALogP 2.94, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1
InChIKey: QNSCBADBMXEFML-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.57, ALogP 3.54, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C(C)C)c1
InChIKey: MZLFXAWDKRVUBA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.75, ALogP 6.3, HBA 3, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(F)cc1Cl
InChIKey: HMNGEHBGBRBEMH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 460.96, ALogP 3.42, HBA 4, HBD 2, PSA 103.78, QED 0.66
Compound (SMILES): Cc1c(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1C
InChIKey: IHMRGNDAMHSEDR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 434.65, ALogP 4.47, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: URBINURTYNEBQA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 422.55, ALogP 2.7, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: FTSNUVFQWWHUBK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 414.57, ALogP 4.08, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: QQQBGQCCAJGDMM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 370.54, ALogP 2.99, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cc(Cl)c(Cl)s2)CC1
InChIKey: NPVYZEKGZXFWSL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 439.43, ALogP 4.29, HBA 4, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: DKMCTAJEFLAONK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 449.44, ALogP 3.75, HBA 4, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): O=C(O)c1csc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1
InChIKey: FMNJYPIIGDMSIN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.55, ALogP 2.69, HBA 5, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cc(Cl)sc2Cl)CC1
InChIKey: OYNNNAYTIDCRDV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.43, ALogP 4.29, HBA 4, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: MCHPDASJUGJKIM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.48, ALogP 3.39, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: JYUKJCFEMMGJCT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.45, ALogP 3.52, HBA 2, HBD 1, PSA 49.41, QED 0.85