lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)Nc3ccc(C#N)cc3)CC1)c1cccn1-2
InChIKey: IRNOMRBUIIXRDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 8732 nM (pChEMBL 5.059999942779541)
Descriptors: MW 413.48, ALogP 4.31, HBA 5, HBD 2, PSA 82.32, QED 0.66
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC1)c1cccn1-2
InChIKey: DGPCRJNIYZFFFI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 6966 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.52, ALogP 3.46, HBA 6, HBD 1, PSA 87.36, QED 0.68
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccccc3OC)CC1)c1cccn1-2
InChIKey: MFKQUSDXSZFIBR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 403.48, ALogP 4.05, HBA 5, HBD 1, PSA 55.73, QED 0.72
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccccc3Br)CC1)c1cccn1-2
InChIKey: DYAKEYAYGSFEFE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 452.35, ALogP 4.81, HBA 4, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): COc1cccc(C(=O)N2CCC3(CC2)Nc2cc(OC)ccc2-n2cccc23)c1
InChIKey: GYSNJAGOGHTHSY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.48, ALogP 4.05, HBA 5, HBD 1, PSA 55.73, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC)ccc2-n2cccc23)cc1
InChIKey: HLFHSIACIXFZGW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 403.48, ALogP 4.05, HBA 5, HBD 1, PSA 55.73, QED 0.72
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(C)cc3)CC1)c1cccn1-2
InChIKey: MHLRCMFPPMHTPN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 387.48, ALogP 4.35, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(Cl)cc3)CC1)c1cccn1-2
InChIKey: QWIKRSBEQWYICN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.9, ALogP 4.7, HBA 4, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(N(C)C)cc3)CC1)c1cccn1-2
InChIKey: AVOALNAAWZWOQC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 416.53, ALogP 4.11, HBA 5, HBD 1, PSA 49.74, QED 0.7
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(C#N)c(OC)c3)CC1)c1cccn1-2
InChIKey: NPVSPCROJQFODK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 428.49, ALogP 3.92, HBA 6, HBD 1, PSA 79.52, QED 0.68
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(N(C)C)c(Cl)c3)CC1)c1cccn1-2
InChIKey: RHNQUMXARXOPCS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.97, ALogP 4.76, HBA 5, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(Cl)c3)CC1)c1cccn1-2
InChIKey: TZVKLOBAQHLBCP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 437.93, ALogP 4.7, HBA 5, HBD 1, PSA 55.73, QED 0.64
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2
InChIKey: CSGMIVCOTWOCPC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 446.55, ALogP 4.12, HBA 6, HBD 1, PSA 58.97, QED 0.65
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(N(C)C)c(OC)c3)CC1)c1cccn1-2
InChIKey: JXHPNJOQWHIFAF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 446.55, ALogP 4.12, HBA 6, HBD 1, PSA 58.97, QED 0.65
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3cc(C)cc(C)c3)CC1)c1cccn1-2
InChIKey: ZCNYUKXXGYHXIO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.51, ALogP 4.66, HBA 4, HBD 1, PSA 46.5, QED 0.68
Compound (SMILES): CCCCCCC(=O)N(CCCC/C=C\CCCCCCC(=O)OCCOCCOCCO)C(C)C
InChIKey: KHAWICNVJNQNSG-NTMALXAHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 513.76, ALogP 5.83, HBA 6, HBD 1, PSA 85.3, QED 0.09
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)OCCOCCOCCO
InChIKey: NOSFHKGJYUGVIT-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 472.67, ALogP 4.11, HBA 6, HBD 3, PSA 106.12, QED 0.11
Compound (SMILES): CCCCNC(=O)C(=O)NCCCC/C=C\CCCCCCC(=O)OCCOCCOCCO
InChIKey: ZSSZSMJERBXGHC-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 486.65, ALogP 2.65, HBA 7, HBD 3, PSA 123.19, QED 0.09
Compound (SMILES): CCCCCCC(=O)N(CCCC/C=C\CCCCCCC(=O)NCC(=O)O)C(C)C
InChIKey: AXDKJGXBBFRGQC-NTMALXAHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.65, ALogP 5.46, HBA 3, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CCCCCN(C)C(=O)N(C)CCCC/C=C\CCCCCCC(=O)NCC(=O)O
InChIKey: CTURKAXJTJYCFF-CLFYSBASSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 425.61, ALogP 4.43, HBA 3, HBD 2, PSA 89.95, QED 0.25
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIKey: VUFJWQQQXZLFLL-LKFJIIPLSA-L
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.6, ALogP 3.59, HBA 4, HBD 5, PSA 144.83, QED 0.14
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)NS(=O)(=O)c1ccccc1
InChIKey: VIITWGSQBVOALJ-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 479.69, ALogP 5.05, HBA 4, HBD 3, PSA 104.37, QED 0.2
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)NS(C)(=O)=O
InChIKey: GFHVTYAIWQGUAM-VURMDHGXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 417.62, ALogP 3.62, HBA 4, HBD 3, PSA 104.37, QED 0.25
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCNS(=O)(=O)c1ccccc1
InChIKey: HFXDODUDEXSROA-PLNGDYQASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 437.65, ALogP 4.74, HBA 3, HBD 3, PSA 87.3, QED 0.24
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: ADNUKVWUKCRMPC-XFUGJFOESA-L
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.48, ALogP 4.33, HBA 2, HBD 4, PSA 98.66, QED 0.18
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCS(=O)(=O)[O-].[Na+]
InChIKey: AVSCHVFZMMFJBL-YHSAGPEESA-M
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.56, ALogP 4.04, HBA 3, HBD 3, PSA 95.5, QED 0.22
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCSc1ccccc1O
InChIKey: OAHDFXPDECDYHK-PLNGDYQASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.64, ALogP 6.26, HBA 3, HBD 3, PSA 61.36, QED 0.17
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCS(=O)(=O)c1ccccc1O
InChIKey: MCIFTCQEGUSBRW-PLNGDYQASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.63, ALogP 4.94, HBA 4, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCSc1nnn[nH]1
InChIKey: CKFGPMPAHRIUSD-PLNGDYQASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 382.58, ALogP 4.07, HBA 5, HBD 3, PSA 95.59, QED 0.23
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCSc1ncn[nH]1
InChIKey: CWNBRLSEBLTEGU-PLNGDYQASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 381.59, ALogP 4.67, HBA 4, HBD 3, PSA 82.7, QED 0.22
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCC[S+]([O-])c1ncn[nH]1
InChIKey: YDDNUYORRIYEHP-PLNGDYQASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 397.59, ALogP 3.69, HBA 4, HBD 3, PSA 105.76, QED 0.22
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCS(=O)(=O)c1ncn[nH]1
InChIKey: QOJISUKEEAFOLI-PLNGDYQASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.59, ALogP 3.35, HBA 5, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): CCCCCCC(=O)N(CCCC/C=C\CCCCCCc1nnn[nH]1)C(C)C
InChIKey: XPUPRLNPUPTFMT-NTMALXAHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.63, ALogP 5.63, HBA 4, HBD 1, PSA 74.77, QED 0.25
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCc1nnn[nH]1
InChIKey: UZTSWDCBHOBEFC-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.54, ALogP 3.91, HBA 4, HBD 3, PSA 95.59, QED 0.31
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCCc1nnn[nH]1
InChIKey: LOJLTEHTZDYFMI-VURMDHGXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 378.57, ALogP 4.3, HBA 4, HBD 3, PSA 95.59, QED 0.28
Compound (SMILES): CCCCNC(=O)C(=O)NCCCC/C=C\CCCCCCc1nnn[nH]1
InChIKey: KQFUQMQOSKJOGQ-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 378.52, ALogP 2.45, HBA 5, HBD 3, PSA 112.66, QED 0.25
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCc1noc(=O)[nH]1
InChIKey: PJQAIFWZADMVSY-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 380.53, ALogP 4.07, HBA 4, HBD 3, PSA 100.02, QED 0.3
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCC1=NOS(=O)N1
InChIKey: ZETRATWVFBEXEP-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.59, ALogP 4.05, HBA 4, HBD 3, PSA 91.82, QED 0.27
Compound (SMILES): CCCCCCC(=O)N(CCCC/C=C\CCCCCCC1=NOS(=O)N1)C(C)C
InChIKey: JONZCZDQBIPRQT-NTMALXAHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 441.68, ALogP 5.77, HBA 4, HBD 1, PSA 71, QED 0.22
Compound (SMILES): CCCCNC(=O)C(=O)NCCCC/C=C\CCCCCCc1noc(=S)[nH]1
InChIKey: XDSPGCWLRYEBNP-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 410.58, ALogP 3.98, HBA 5, HBD 3, PSA 100.02, QED 0.18
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCc1noc(=S)[nH]1
InChIKey: BDTWACPGBSEJAX-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.6, ALogP 5.44, HBA 4, HBD 3, PSA 82.95, QED 0.2
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCc1nsc(=O)[nH]1
InChIKey: YQQKEXMXBDXFRA-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.6, ALogP 4.54, HBA 4, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCC1SC(=O)NC1=O
InChIKey: IYOZWKXDNYELCB-XQRVVYSFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.59, ALogP 4.5, HBA 4, HBD 3, PSA 87.3, QED 0.28
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCOc1cccc2sc(NC(C)=O)nc12
InChIKey: KSHHSDJDOOBCCP-VURMDHGXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.62, ALogP 5.24, HBA 5, HBD 3, PSA 92.35, QED 0.27
Compound (SMILES): CCCCCCC(=O)N(CCCCCOc1cccc2sc(NC(C)=O)nc12)C(C)C
InChIKey: BLTSRYCLAOTUGQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 447.65, ALogP 6.01, HBA 5, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): CCCCCNC(=O)NCCCCCOc1cccc2sc(NC(C)=O)nc12
InChIKey: UIUUKMBZAMRMGG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 406.55, ALogP 4.29, HBA 5, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CCCCNC(=O)C(=O)NCCCCCOc1cccc2sc(NC(C)=O)nc12
InChIKey: JAQRNBAAWKQELP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 420.54, ALogP 2.84, HBA 6, HBD 3, PSA 109.42, QED 0.38
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCOCC(=O)O
InChIKey: PYDHGCHHKWRHGJ-PLNGDYQASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition Assay: Compounds were tested for their ability to inhibit recombinant soluble epoxide hydrolase (sEH) protein. The assay utilizes (3-Phhenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester (PHOME), a sensitive substrate for sEH that can be used to monitor the activity of both human and murine enzymes. Hydrolysis of the substrate epoxide yields a highly fluorescent product, 6-methoxy-2-Naphthaldehyde, which can be monitored at excitation and emission wavelengths of 330 and 465 nm, respectively. See Wolf et al., Anal Biochem 355:71-80, 2006 PMID: 16729954. Human recombinant sEH was incubated with substrate and compounds ranging in concentration from 0.1 to 1000 nM.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 342.48, ALogP 3.47, HBA 3, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): Nc1cccc(C(=O)O)n1
InChIKey: NMCKJFCJIHCHIS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): Nc1cc(C(=O)O)ccn1
InChIKey: QMKZZQPPJRWDED-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): Nc1ncccc1C(=O)O
InChIKey: KPIVDNYJNOPGBE-UHFFFAOYSA-N
Target: Nicotinate phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XQN6
Assay: Inhibition of NAPRT (unknown origin)
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): COc1cc(OC)cc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(Cl)c4)c3)nn2)c1
InChIKey: STDVZMOMUVKWBR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.88, ALogP 4.56, HBA 7, HBD 2, PSA 98.5, QED 0.45
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cc(OC)cc(OC)c4)nn3)ccc2O)c1
InChIKey: NAEAGLUMQZLQJC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 474.47, ALogP 3.7, HBA 9, HBD 2, PSA 124.8, QED 0.39
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1O
InChIKey: DEPNDBFGYSQTGT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 560.38, ALogP 6.95, HBA 5, HBD 2, PSA 80.04, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: RLPINRPHYGIMFY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 449.39, ALogP 4.78, HBA 6, HBD 2, PSA 103.83, QED 0.47
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccc(F)cc1
InChIKey: XGDSSFHFTNABSE-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OCC1CN(C(=O)OC(C)(C)C)CCO1
InChIKey: DFOQHUSCBNQWKL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 500.98, ALogP 5.05, HBA 8, HBD 1, PSA 95.04, QED 0.5
Compound (SMILES): COc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OCC1CN(C)CCO1
InChIKey: RUICWPMDGNHGGQ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 414.89, ALogP 3.74, HBA 7, HBD 1, PSA 68.74, QED 0.66
Compound (SMILES): COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCC1CN(C(=O)OC(C)(C)C)CCO1
InChIKey: ZCBFGJPPPCRFAG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 545.43, ALogP 5.16, HBA 8, HBD 1, PSA 95.04, QED 0.45
Compound (SMILES): COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCC1CN(C)CCO1
InChIKey: MHFRDTZUHLASHX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 459.34, ALogP 3.85, HBA 7, HBD 1, PSA 68.74, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3)ncnc2cc1OCC1CN(C(=O)OC(C)(C)C)CCO1
InChIKey: DFGLAFGKCPBTHZ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 545.43, ALogP 5.16, HBA 8, HBD 1, PSA 95.04, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3)ncnc2cc1OCC1CN(C)CCO1
InChIKey: QBXWBUHDMYPTFZ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.34, ALogP 3.85, HBA 7, HBD 1, PSA 68.74, QED 0.6
Compound (SMILES): COc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OCC1CNCCO1
InChIKey: DGPMFKZMTLQZAS-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 400.87, ALogP 3.4, HBA 7, HBD 2, PSA 77.53, QED 0.66
Compound (SMILES): COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCC1CNCCO1
InChIKey: STEWQXVUQLSMEZ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 445.32, ALogP 3.51, HBA 7, HBD 2, PSA 77.53, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3)ncnc2cc1OCC1CNCCO1
InChIKey: JCAIMASKEGZJGC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 445.32, ALogP 3.51, HBA 7, HBD 2, PSA 77.53, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(F)cc3)ncnc2cc1OCC1CNCCO1
InChIKey: NZGWREUDYLPGPL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.41, ALogP 2.89, HBA 7, HBD 2, PSA 77.53, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(C)c(Cl)c3)ncnc2cc1OCC1CNCCO1
InChIKey: JEOWLIZJAIVOKN-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.89, ALogP 3.71, HBA 7, HBD 2, PSA 77.53, QED 0.64
Compound (SMILES): COc1cc2c(Nc3cc(Cl)cc(Cl)c3)ncnc2cc1OCC1CNCCO1
InChIKey: NYTKGEQRDSMGGY-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 435.31, ALogP 4.06, HBA 7, HBD 2, PSA 77.53, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncnc2cc1OCC1CNCCO1
InChIKey: FATCHHJPHFYWCK-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 452.41, ALogP 3.91, HBA 7, HBD 2, PSA 77.53, QED 0.55
Compound (SMILES): COc1cc2c(Nc3ccc(F)cc3C)ncnc2cc1OCC1CNCCO1
InChIKey: AWRZHEOLIDVSKR-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.44, ALogP 3.2, HBA 7, HBD 2, PSA 77.53, QED 0.66
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CNCCO1
InChIKey: CZJFENQAHHOVJX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.86, ALogP 3.54, HBA 7, HBD 2, PSA 77.53, QED 0.63
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2cc1OCC1CNCCO1
InChIKey: DASSZNLRTVPHHV-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 468.86, ALogP 4.42, HBA 7, HBD 2, PSA 77.53, QED 0.55
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CNCCO1
InChIKey: NJBISEJDZBHSAH-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 463.31, ALogP 3.65, HBA 7, HBD 2, PSA 77.53, QED 0.58
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3Cl)ncnc2cc1OCC1CNCCO1
InChIKey: LUVDFNAHNYPMJU-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 479.76, ALogP 4.17, HBA 7, HBD 2, PSA 77.53, QED 0.55
Compound (SMILES): COc1cc2c(Nc3ccc(Br)c(C)c3)ncnc2cc1OCC1CNCCO1
InChIKey: UDBSPAAAFNMNDN-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) pre-incubated with enzyme for 10 mins before adding peptide substrate and ATP using TK-substrate-biotin and SEB by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 459.34, ALogP 3.82, HBA 7, HBD 2, PSA 77.53, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cn2ccccc2n1
InChIKey: GVJCGWLQVQHHKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 377.49, ALogP 2.67, HBA 5, HBD 1, PSA 52.88, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1
InChIKey: KDYAMWXNWWOJBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn2ccccc2n1
InChIKey: NOUYXTFEXJHBRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.38, ALogP 3.97, HBA 5, HBD 1, PSA 52.88, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cn2ccccc2n1
InChIKey: UDOZPIGWNKAYKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 445.49, ALogP 3.69, HBA 5, HBD 1, PSA 52.88, QED 0.56
Compound (SMILES): N#Cc1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)c1
InChIKey: ZGQPGQJTWRUHLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 470.5, ALogP 3.56, HBA 6, HBD 1, PSA 76.67, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(C)(C)C)c1
InChIKey: QZCUWLCSQMYXFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 489.71, ALogP 5.26, HBA 5, HBD 1, PSA 52.88, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2ccnc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: OWKWAFZWCZQWNM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.54, ALogP 3.21, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: SJNLUIGGLBDGFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 13567 nM (pChEMBL 4.869999885559082)
Descriptors: MW 496.54, ALogP 4.23, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): O=C(NCCCCN1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1)c1cn2ccccc2n1
InChIKey: HZTKYJRCVZENNH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 4983 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.54, ALogP 4.23, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): O=C(NCCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1)c1cn2ccccc2n1
InChIKey: NWVMEGNJSPJMDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 462.99, ALogP 3.87, HBA 6, HBD 1, PSA 65.77, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc3ccccc3n2)CC1)c1cn2ccccc2n1
InChIKey: BWWHZGYOJOBIMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 428.54, ALogP 3.21, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2ncnc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: HISGEOZMKTZBBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.53, ALogP 2.61, HBA 7, HBD 1, PSA 78.66, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)c2ccccc2n1
InChIKey: FQJVIZLZSFQUTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 485.64, ALogP 3.91, HBA 7, HBD 1, PSA 78.66, QED 0.4
Compound (SMILES): Cc1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: YPTOQNVZDNOBJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 24938 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.49, ALogP 2.78, HBA 7, HBD 1, PSA 78.66, QED 0.55
Compound (SMILES): Cc1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)nc(C(F)(F)F)n1
InChIKey: BHMLBWLDIQFCIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 3646 nM (pChEMBL 5.440000057220459)
Descriptors: MW 461.49, ALogP 2.78, HBA 7, HBD 1, PSA 78.66, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(C)(C)C)n1
InChIKey: MQWDTDMXDZXQGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 4604 nM (pChEMBL 5.340000152587891)
Descriptors: MW 449.6, ALogP 3.06, HBA 7, HBD 1, PSA 78.66, QED 0.56
Compound (SMILES): Cc1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)nc(C(C)(C)C)n1
InChIKey: HWNDEDIZZJRHGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 449.6, ALogP 3.06, HBA 7, HBD 1, PSA 78.66, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)nc(C(C)(C)C)n1
InChIKey: BSVRQWRWWJQETN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 491.68, ALogP 4.05, HBA 7, HBD 1, PSA 78.66, QED 0.5
Compound (SMILES): CC(C)(C)c1nc(C2CC2)cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)n1
InChIKey: QSQIAXNZWRLSSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.64, ALogP 3.63, HBA 7, HBD 1, PSA 78.66, QED 0.5
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: MGDSRFOVDPARJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
InChIKey: BNYKYKBRFUPQSI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.59, ALogP 4.61, HBA 5, HBD 2, PSA 77.15, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3nc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
InChIKey: GZSHNIANTLMMJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 503.57, ALogP 4, HBA 6, HBD 2, PSA 90.04, QED 0.47
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4cccnc4s3)CC2)cc(C(F)(F)F)n1
InChIKey: NOWHSPBMDLMCKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 520.63, ALogP 4.73, HBA 7, HBD 1, PSA 74.25, QED 0.45
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4cccnc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: RJRFHPUWQFNLFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccncc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VRHJRFPPAACNSV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4nc(Cl)ccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VCZAICHKRVTUHW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 539.01, ALogP 3.82, HBA 8, HBD 1, PSA 91.55, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3sc4ncccc4c3N)CC2)cc(C(F)(F)F)n1
InChIKey: IVVUETVVMPRMEL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 535.64, ALogP 4.32, HBA 8, HBD 2, PSA 100.27, QED 0.43
Compound (SMILES): CN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)[nH]c2ccccc12
InChIKey: DKBPQSXNYNGHQK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 559.68, ALogP 4.67, HBA 6, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCc1ccccc1-2
InChIKey: CMHSZUJWIWDLDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCc1ccccc1-2
InChIKey: HNMLEEQDOJHSLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.47, ALogP 3.48, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): COc1cc(OC)c(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1Cl
InChIKey: QZTDTBNGPBWPRP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 518.88, ALogP 5.58, HBA 7, HBD 2, PSA 98.5, QED 0.35
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cccc(Cl)c3)nn2)ccc1O
InChIKey: PDQYEZOOPKFZLL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 458.83, ALogP 5.56, HBA 5, HBD 2, PSA 80.04, QED 0.42
Compound (SMILES): COC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: BOYNTOSXCWENKC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 482.42, ALogP 4.7, HBA 7, HBD 2, PSA 106.34, QED 0.4