lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccc(F)cc1
InChIKey: DGHPCOKCAAZDRJ-KAMYIIQDSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 281.34, ALogP 2.39, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1cccc(F)c1
InChIKey: CQGZJRRRYFLKDR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 283.35, ALogP 1.03, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1cccc(F)c1
InChIKey: STHCXEZVJSZHLO-KAMYIIQDSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 281.34, ALogP 2.39, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccccc1F
InChIKey: SGXNNJIMEYPIKP-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 283.35, ALogP 1.03, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccccc1F
InChIKey: FLYXDMQUWPFCOP-KAMYIIQDSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 281.34, ALogP 2.39, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccc2ccccc2c1
InChIKey: AQISVQJKOVWOLO-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 2.04, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccc2ccccc2c1
InChIKey: MVBSHSGLGPUELI-ICFOKQHNSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 313.41, ALogP 3.4, HBA 4, HBD 0, PSA 45.03, QED 0.76
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1cccc2ccccc12
InChIKey: DTCMRPVOJDZFKN-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 2.04, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1cccc2ccccc12
InChIKey: USGXPYWTILINMW-ICFOKQHNSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 313.41, ALogP 3.4, HBA 4, HBD 0, PSA 45.03, QED 0.76
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1cc2ccccc2s1
InChIKey: CCHBHSUIVKYJHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.45, ALogP 2.11, HBA 4, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1cc2ccccc2s1
InChIKey: YQJBRORHPUFQNX-SQFISAMPSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 319.44, ALogP 3.46, HBA 5, HBD 0, PSA 45.03, QED 0.76
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccco1
InChIKey: FJDKFXSWBQTFBR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 68290 nM (pChEMBL 4.170000076293945)
Descriptors: MW 255.32, ALogP 0.48, HBA 4, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccco1
InChIKey: QGLQDGIYNVSVBA-LUAWRHEFSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 253.31, ALogP 1.84, HBA 5, HBD 0, PSA 58.17, QED 0.71
Compound (SMILES): Cc1noc(C)c1C(=O)/N=C1\SSC2=NCCN21
InChIKey: NTUKRRUALFMKEO-BENRWUELSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 282.35, ALogP 1.85, HBA 6, HBD 0, PSA 71.06, QED 0.73
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccno1
InChIKey: GPDZURNODQKFJW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 256.31, ALogP -0.12, HBA 5, HBD 2, PSA 70.4, QED 0.68
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccno1
InChIKey: HNRVVROLZFFOOS-FLIBITNWSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 254.3, ALogP 1.24, HBA 6, HBD 0, PSA 71.06, QED 0.7
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIKey: MBQARJUZHAIDEX-HMAPJEAMSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 189.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 431.85, ALogP 4.11, HBA 6, HBD 0, PSA 62.85, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)/N=C1\SSC2=NCCN21
InChIKey: NWAXBOAKSDQOSZ-ICFOKQHNSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 344.42, ALogP 3.21, HBA 6, HBD 0, PSA 71.06, QED 0.78
Compound (SMILES): CSc1ncccc1C(=O)NC(=S)N1CCNC1=S
InChIKey: XAPYTRNXHMAJRO-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.45, ALogP 1.01, HBA 5, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1cccnc1
InChIKey: YULHKOLQJXWGHQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 266.35, ALogP 0.29, HBA 4, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1cccnc1
InChIKey: RWCCPYIZXSXDSW-RAXLEYEMSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 264.33, ALogP 1.64, HBA 5, HBD 0, PSA 57.92, QED 0.72
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N4CCCCC4)c3c2c1
InChIKey: QKBMVAGYPIAHLM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 295.35, ALogP 2.2, HBA 4, HBD 2, PSA 87.9, QED 0.76
Compound (SMILES): Cl.NC(=O)c1ccc2[nH]c3ncnc(N4CCCCC4)c3c2c1
InChIKey: DBMKYCGVNAVVIC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 295.35, ALogP 2.2, HBA 4, HBD 2, PSA 87.9, QED 0.76
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N4CCOCC4)c3c2c1
InChIKey: IUXTYRZORRLBLU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.32, ALogP 1.05, HBA 5, HBD 2, PSA 97.13, QED 0.74
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N4CCC(O)CC4)c3c2c1
InChIKey: MCACCLVMSYHVPR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 311.35, ALogP 1.17, HBA 5, HBD 3, PSA 108.13, QED 0.66
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(NC4CCCCCC4)c3c2c1
InChIKey: OIWMLZHBHLYEEG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 3.34, HBA 4, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): CC1CCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)CC1
InChIKey: CZMGKENFFXNUOU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.45, HBA 4, HBD 2, PSA 87.9, QED 0.76
Compound (SMILES): CC1CCCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1
InChIKey: ISMVAOOABVYSOH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.45, HBA 4, HBD 2, PSA 87.9, QED 0.76
Compound (SMILES): CC1CC(C)CN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1
InChIKey: IVGIWHMVIYRGBH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 2.69, HBA 4, HBD 2, PSA 87.9, QED 0.76
Compound (SMILES): Cl.NC(=O)c1ccc2[nH]c3ncnc(N4CCOCC4)c3c2c1
InChIKey: XHIURQLDAGHUBI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.32, ALogP 1.05, HBA 5, HBD 2, PSA 97.13, QED 0.74
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N4CCCCC4CO)c3c2c1
InChIKey: HRFKUDXPNDVGAL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 1.56, HBA 5, HBD 3, PSA 108.13, QED 0.68
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(NC4CCCC4)c3c2c1
InChIKey: NZWMITSGOFERDN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 295.35, ALogP 2.56, HBA 4, HBD 3, PSA 96.69, QED 0.69
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N4CCCCCC4)c3c2c1
InChIKey: PKDMXGSWFDVOST-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.59, HBA 4, HBD 2, PSA 87.9, QED 0.76
Compound (SMILES): Cl.NCCNc1ncnc2[nH]c3ccc(C(N)=O)cc3c12
InChIKey: ZOOOSMRVZSJHCG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 270.3, ALogP 0.58, HBA 5, HBD 4, PSA 122.71, QED 0.55
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N4CCC(CCO)CC4)c3c2c1
InChIKey: FMBYOYPAGRDISM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 1.81, HBA 5, HBD 3, PSA 108.13, QED 0.67
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(NC4CCCCC4)c3c2c1
InChIKey: WUAXOTPSRRVAFG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.95, HBA 4, HBD 3, PSA 96.69, QED 0.69
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(NCCO)c3c2c1
InChIKey: BOBMCAVOLPXZBW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 271.28, ALogP 0.61, HBA 5, HBD 4, PSA 116.92, QED 0.55
Compound (SMILES): CN(CCO)c1ncnc2[nH]c3ccc(C(N)=O)cc3c12
InChIKey: HCNHCRMJVAEEOA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 285.31, ALogP 0.64, HBA 5, HBD 3, PSA 108.13, QED 0.65
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N4CCC(O)(Cc5ccccc5)CC4)c3c2c1
InChIKey: RFDUKOVARZLCML-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 2.78, HBA 5, HBD 3, PSA 108.13, QED 0.49
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N4CCCC4)c3c2c1
InChIKey: VRLMZNFTJHPYRW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 281.32, ALogP 1.81, HBA 4, HBD 2, PSA 87.9, QED 0.75
Compound (SMILES): CC(CO)Nc1ncnc2[nH]c3ccc(C(N)=O)cc3c12
InChIKey: ZXTQHEGXXHNJSI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 285.31, ALogP 1, HBA 5, HBD 4, PSA 116.92, QED 0.57
Compound (SMILES): CCC1CCCCN1c1ncnc2[nH]c3ccc(C(N)=O)cc3c12
InChIKey: YBKADQRCNMBHRZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 2.98, HBA 4, HBD 2, PSA 87.9, QED 0.78
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N4CCC(CO)CC4)c3c2c1
InChIKey: ZXXLMTXFORXQPK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 1.42, HBA 5, HBD 3, PSA 108.13, QED 0.67
Compound (SMILES): Cl.Cl.NC(=O)c1ccc2[nH]c3ncnc(N4CCCC(N)C4)c3c2c1
InChIKey: HQWRPKQHRUZFSH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 1.14, HBA 5, HBD 3, PSA 113.92, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NC1CCCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1
InChIKey: XTYGUXGWXHXXJW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 410.48, ALogP 2.7, HBA 6, HBD 3, PSA 126.23, QED 0.61
Compound (SMILES): Cl.Cl.NCCCNc1ncnc2[nH]c3ccc(C(N)=O)cc3c12
InChIKey: AVRRTNAOMLLLJA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 284.32, ALogP 0.97, HBA 5, HBD 4, PSA 122.71, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1ncnc2[nH]c3ccc(C(N)=O)cc3c12
InChIKey: GLPLPBYTLJFBHA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 370.41, ALogP 2.15, HBA 6, HBD 4, PSA 135.02, QED 0.51
Compound (SMILES): Cl.Cl.NC(=O)c1ccc2[nH]c3ncnc(N4CCC(N)C4)c3c2c1
InChIKey: JGEPWWPJUZRULJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 296.33, ALogP 0.75, HBA 5, HBD 3, PSA 113.92, QED 0.65
Compound (SMILES): CCCN(CCC)c1ncnc2[nH]c3ccc(C(N)=O)cc3c12
InChIKey: YLOCKWIGSOZLSD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 311.39, ALogP 2.84, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): CNC1CCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1.Cl.Cl
InChIKey: LSZNKFDDJGOMQM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 1.01, HBA 5, HBD 3, PSA 99.93, QED 0.67
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N4CCC(C(=O)O)CC4)c3c2c1
InChIKey: PEYNZASNRFQHPU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 339.36, ALogP 1.51, HBA 5, HBD 3, PSA 125.2, QED 0.66
Compound (SMILES): CC(=O)NC1CCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)CC1
InChIKey: ITXRUSBHZBHGFT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 352.4, ALogP 1.31, HBA 5, HBD 3, PSA 117, QED 0.66
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N(CCO)Cc4ccccc4)c3c2c1
InChIKey: SORGSZOLIKYYDL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 361.4, ALogP 2.21, HBA 5, HBD 3, PSA 108.13, QED 0.49
Compound (SMILES): NC(=O)c1ccc2[nH]c3nc(N)nc(N4CCCCC4)c3c2c1
InChIKey: LOLXDXHLRVCLMM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 1.78, HBA 5, HBD 3, PSA 113.92, QED 0.67
Compound (SMILES): COC(=O)c1ccc2[nH]c3nc(C)nc(N4CCCCC4)c3c2c1
InChIKey: YDLNYKKYIQZKHE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 3.2, HBA 5, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): Cc1nc(N2CCCCC2)c2c(n1)[nH]c1ccc(C(=O)O)cc12
InChIKey: UTHUPYFGQFXTFR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 3.11, HBA 4, HBD 2, PSA 82.11, QED 0.76
Compound (SMILES): Cc1nc(N2CCCCC2)c2c(n1)[nH]c1ccc(C(N)=O)cc12
InChIKey: LYJCGPQKZIIQRO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.51, HBA 4, HBD 2, PSA 87.9, QED 0.76
Compound (SMILES): Nc1nc(N2CCCCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: QZHMPTBTKYKHIE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.36, ALogP 2.78, HBA 5, HBD 3, PSA 91.06, QED 0.64
Compound (SMILES): Nc1nc(NCCN2CCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: QZFKTBREGNMSCI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.38, ALogP 1.91, HBA 6, HBD 4, PSA 103.09, QED 0.59
Compound (SMILES): Nc1nc(N(Cc2ccccc2)Cc2ccccc2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: YAQHRVPNQUTINR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 4.61, HBA 5, HBD 3, PSA 91.06, QED 0.4
Compound (SMILES): Nc1nc(NCc2ccccc2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: LMXKMDQGBLRHPZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 305.34, ALogP 3.01, HBA 5, HBD 4, PSA 99.85, QED 0.47
Compound (SMILES): Nc1nc(N2CCC3(CC2)OCCO3)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: NCTPBHDKHCDELS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 341.37, ALogP 1.74, HBA 7, HBD 3, PSA 109.52, QED 0.62
Compound (SMILES): Nc1nc(NC2CCCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: KOTYPZFNJQGXKW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.36, ALogP 3.14, HBA 5, HBD 4, PSA 99.85, QED 0.58
Compound (SMILES): Nc1nc(NC2CCCCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: WEXLIZDTJGOTEW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 311.39, ALogP 3.53, HBA 5, HBD 4, PSA 99.85, QED 0.54
Compound (SMILES): Nc1nc(NC2CCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: AYOYGCNKJYZNFU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 283.34, ALogP 2.75, HBA 5, HBD 4, PSA 99.85, QED 0.58
Compound (SMILES): CN(Cc1ccccc1)c1nc(N)nc2[nH]c3ccc(O)cc3c12
InChIKey: WJQVYIWYOXPANV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 319.37, ALogP 3.04, HBA 5, HBD 3, PSA 91.06, QED 0.54
Compound (SMILES): Nc1nc(N2CCC3CCCCC3C2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: ZOLMJROTZNQZDH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 337.43, ALogP 3.42, HBA 5, HBD 3, PSA 91.06, QED 0.63
Compound (SMILES): CN(c1nc(N)nc2[nH]c3ccc(O)cc3c12)C1CCCCC1
InChIKey: ANTJLDHDLYKGOK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 311.39, ALogP 3.17, HBA 5, HBD 3, PSA 91.06, QED 0.68
Compound (SMILES): NCc1ccc2[nH]c3nc(N)nc(N4CCCCC4)c3c2c1
InChIKey: OCWFTDLVUDVVJO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.38, ALogP 2.14, HBA 5, HBD 3, PSA 96.85, QED 0.67
Compound (SMILES): CC(=O)O.Nc1nc(N2CCOCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: CZJCNLAUBVKQSP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 285.31, ALogP 1.24, HBA 6, HBD 3, PSA 100.29, QED 0.62
Compound (SMILES): CC(=O)O.Nc1nc(N2CCCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: IHAQIWKPOZZIPN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 283.33, ALogP 2.39, HBA 5, HBD 3, PSA 91.06, QED 0.64
Compound (SMILES): COc1ccc2[nH]c3nc(N)nc(N4CCOCC4)c3c2c1
InChIKey: OSWVBHWXANBMDT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 299.33, ALogP 1.54, HBA 6, HBD 2, PSA 89.29, QED 0.75
Compound (SMILES): COc1cc2[nH]c3nc(N)nc(N4CCOCC4)c3c2cc1OC
InChIKey: HAOIUAZCUVAESC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.36, ALogP 1.55, HBA 7, HBD 2, PSA 98.52, QED 0.75
Compound (SMILES): COc1cc2[nH]c3nc(N)nc(N4CCCCC4)c3c2cc1OC
InChIKey: AUOPWUOXXAJWJT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 2.7, HBA 6, HBD 2, PSA 89.29, QED 0.77
Compound (SMILES): Nc1nc(N2CCNCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: FSIFDRQCXNCILD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.32, ALogP 0.81, HBA 6, HBD 4, PSA 103.09, QED 0.53
Compound (SMILES): Nc1nc(N2CCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: CNJLPCOZVJJRQZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 269.31, ALogP 2, HBA 5, HBD 3, PSA 91.06, QED 0.63
Compound (SMILES): Nc1nc(N2CCOCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: BRAJDCXZPOTMNM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 285.31, ALogP 1.24, HBA 6, HBD 3, PSA 100.29, QED 0.62
Compound (SMILES): Nc1nc(N2CCCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: ZQVHBGMBRAEXHU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 283.33, ALogP 2.39, HBA 5, HBD 3, PSA 91.06, QED 0.64
Compound (SMILES): Nc1nc(N2CCC(Cc3ccccc3)CC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: YZQKMXLWGGJREC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 3.86, HBA 5, HBD 3, PSA 91.06, QED 0.51
Compound (SMILES): Nc1nc(N2CCC(Br)CC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: WTKPIKFFNARXBW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 362.23, ALogP 2.76, HBA 5, HBD 3, PSA 91.06, QED 0.58
Compound (SMILES): CC1CCN(c2nc(N)nc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: XYWYSHFXXKLPLJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.36, ALogP 2.64, HBA 5, HBD 3, PSA 91.06, QED 0.64
Compound (SMILES): Nc1nc(N2CCCCC2)c2c(n1)[nH]c1ccc(Cl)cc12
InChIKey: JAKZBDLSBTWRNE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.78, ALogP 3.34, HBA 4, HBD 2, PSA 70.83, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c3nc(N)nc(N4CCCCC4)c3c2c1
InChIKey: ZXXRKZZPMUHCNR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 2.99, HBA 4, HBD 2, PSA 70.83, QED 0.72
Compound (SMILES): Nc1nc(N2CCC(C(=O)O)CC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: LUZPGGAIJXKUCR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.34, ALogP 1.7, HBA 6, HBD 4, PSA 128.36, QED 0.56