lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccccc1)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: BAGVMYQIIZVDCW-INIZCTEOSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 5.19, HBA 4, HBD 1, PSA 66.32, QED 0.51
Compound (SMILES): CC[C@@H](C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: LTZGWNSNJBIENC-CYBMUJFWSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 4.23, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc43)nc2c1
InChIKey: ZPCBICMHXHXJKV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 4.69, HBA 4, HBD 1, PSA 66.32, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnc(C)o3)cc2)n1
InChIKey: IPNYUSGRMDDAAM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.93, ALogP 5.04, HBA 6, HBD 1, PSA 102.16, QED 0.4
Compound (SMILES): Cc1nnc(-c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)c2)o1
InChIKey: ZQHDSXGBCRTQDU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.9, ALogP 4.13, HBA 7, HBD 1, PSA 115.05, QED 0.44
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VCIPMBGBHIKDLX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.83, ALogP 4.79, HBA 4, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CN(C)C(=O)C(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: DORQWLQRKMCLIB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.99, ALogP 4.13, HBA 5, HBD 1, PSA 96.44, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: MMSSACANTYGWFF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.93, ALogP 3.17, HBA 6, HBD 1, PSA 110.27, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: GFCASFOMTBNPEX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.31, ALogP 3.88, HBA 5, HBD 1, PSA 85.36, QED 0.58
Compound (SMILES): Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: AEYMKLNZWCFRLV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.91, ALogP 4.73, HBA 6, HBD 1, PSA 102.16, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(CCC(=O)N(C)C)cc2)cc1
InChIKey: DYFXWLLGWLRQCF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.01, ALogP 4.7, HBA 4, HBD 1, PSA 83.55, QED 0.47
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(=O)C(C)C)nc2N)cc1I
InChIKey: UVADKIPIQNNHRJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.31, ALogP 4.18, HBA 6, HBD 2, PSA 99.36, QED 0.62
Compound (SMILES): CC(C)c1cc2ncccc2cc1Oc1cnc(N)nc1N
InChIKey: QZOBTPAJFDZKGE-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.35, ALogP 3.1, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCOCC3)cc(-c3scnc3C)c2)cc1
InChIKey: KUFCUTXKTVEAKW-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.59, ALogP 4.54, HBA 5, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): CC(CO)Nc1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: FOLMSAPRCQOPJF-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 258.28, ALogP 1.61, HBA 5, HBD 4, PSA 94.06, QED 0.57
Compound (SMILES): Oc1ccc2[nH]c3ncnc(N4CCCC4)c3c2c1
InChIKey: DKQFQNMUPJXGBK-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 254.29, ALogP 2.42, HBA 4, HBD 2, PSA 65.04, QED 0.7
Compound (SMILES): CN(c1ncnc2[nH]c3ccc(O)cc3c12)C1CCCCC1
InChIKey: GNZZRPDUAOLMGF-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 296.37, ALogP 3.59, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): CN(CCO)c1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: FMPRTWAFUFROQY-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 258.28, ALogP 1.25, HBA 5, HBD 3, PSA 85.27, QED 0.66
Compound (SMILES): Oc1ccc2[nH]c3ncnc(N4CCC(O)CC4)c3c2c1
InChIKey: MXFFXARDLHHIJV-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 1.78, HBA 5, HBD 3, PSA 85.27, QED 0.63
Compound (SMILES): OCCNc1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: UUVKRIUPPJKXRQ-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 244.25, ALogP 1.22, HBA 5, HBD 4, PSA 94.06, QED 0.56
Compound (SMILES): CC1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: WYMPADQDDYLIOU-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 282.35, ALogP 3.05, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Oc1ccc2[nH]c3ncnc(N4CCCCCC4)c3c2c1
InChIKey: JBBLTLJISMUQJW-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 282.35, ALogP 3.2, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): CC1CCCN(c2ncnc3[nH]c4ccc(O)cc4c23)C1
InChIKey: FUTFRIJRSUJZFH-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 282.35, ALogP 3.05, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): COCCNc1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: BXAKYKZGCZXPEZ-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 258.28, ALogP 1.88, HBA 5, HBD 3, PSA 83.06, QED 0.62
Compound (SMILES): OCC1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: XLKJEDKJFQQQMK-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 298.35, ALogP 2.03, HBA 5, HBD 3, PSA 85.27, QED 0.67
Compound (SMILES): COC1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: BWPDGOROFSZNGT-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 298.35, ALogP 2.43, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): Oc1ccc2[nH]c3ncnc(NC4CCCCCC4)c3c2c1
InChIKey: RUHSPQSNPUDVEX-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 296.37, ALogP 3.95, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): CC1CC(C)CN(c2ncnc3[nH]c4ccc(O)cc4c23)C1
InChIKey: SFUVJHFRNFAQJB-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 296.37, ALogP 3.3, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Oc1ccc2[nH]c3ncnc(N4CCCC(O)C4)c3c2c1
InChIKey: FLCPZKFTJWIVSA-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 1.78, HBA 5, HBD 3, PSA 85.27, QED 0.63
Compound (SMILES): OC[C@@H]1CCCN1c1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: SLYQHDVYDACJCB-VIFPVBQESA-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 1.78, HBA 5, HBD 3, PSA 85.27, QED 0.67
Compound (SMILES): Oc1ccc2[nH]c3ncnc(N4CCC(O)C4)c3c2c1
InChIKey: OCVWOYNANJXVLG-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 270.29, ALogP 1.39, HBA 5, HBD 3, PSA 85.27, QED 0.62
Compound (SMILES): CCC1CCCCN1c1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: OSKCXKBUAOTOMT-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 296.37, ALogP 3.59, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): CC(C)N(C)c1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: CMHMOCHQDPZCOO-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 256.31, ALogP 2.66, HBA 4, HBD 2, PSA 65.04, QED 0.74
Compound (SMILES): OCC1CCCCN1c1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: AJBVNLCQOVFOPM-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 298.35, ALogP 2.17, HBA 5, HBD 3, PSA 85.27, QED 0.67
Compound (SMILES): OCC1CCCN(c2ncnc3[nH]c4ccc(O)cc4c23)C1
InChIKey: NVFOVPXJIICNOJ-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 298.35, ALogP 2.03, HBA 5, HBD 3, PSA 85.27, QED 0.67
Compound (SMILES): O=C1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: YJNOTPQJFZSRIS-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 282.3, ALogP 1.99, HBA 5, HBD 2, PSA 82.11, QED 0.71
Compound (SMILES): Oc1ccc2[nH]c3ncnc(N[C@H]4CC[C@H](O)CC4)c3c2c1
InChIKey: YHUDUKUWOCBPBX-MGCOHNPYSA-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 298.35, ALogP 2.53, HBA 5, HBD 4, PSA 94.06, QED 0.58
Compound (SMILES): O=C(O)CCCCCN1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: DKBVNUUNWCDWCT-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 383.45, ALogP 2.58, HBA 6, HBD 3, PSA 105.58, QED 0.54
Compound (SMILES): NC(=O)C1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: VCPVOZIPRVLHRP-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 1.52, HBA 5, HBD 3, PSA 108.13, QED 0.66
Compound (SMILES): O=C(O)C1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: JJYQRDDWBWDDOF-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 312.33, ALogP 2.12, HBA 5, HBD 3, PSA 102.34, QED 0.67
Compound (SMILES): OCCCCN1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: ZWRMTBOAQRYOTB-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 341.42, ALogP 1.71, HBA 6, HBD 3, PSA 88.51, QED 0.61
Compound (SMILES): CN(C)c1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: JHUQVVLYBPWVPD-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 228.25, ALogP 1.88, HBA 4, HBD 2, PSA 65.04, QED 0.67
Compound (SMILES): Oc1ccc2[nH]c3ncnc(N4CCC(O)(Cc5ccccc5)CC4)c3c2c1
InChIKey: RDTHVSLIEJYPHS-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 374.44, ALogP 3.39, HBA 5, HBD 3, PSA 85.27, QED 0.51
Compound (SMILES): Oc1ccc2[nH]c3ncnc(N4CCNCC4)c3c2c1
InChIKey: BLMXXSVGDHWQGX-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 1.23, HBA 5, HBD 3, PSA 77.07, QED 0.62
Compound (SMILES): Oc1ccc2[nH]c3ncnc(NC4CCCC4)c3c2c1
InChIKey: WCEHNXXYHUZGBW-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 268.32, ALogP 3.17, HBA 4, HBD 3, PSA 73.83, QED 0.67
Compound (SMILES): Cl.Oc1ccc2[nH]c3ncnc(N4CCCC(O)C4)c3c2c1
InChIKey: GSDQZIWJJFKCCQ-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 1.78, HBA 5, HBD 3, PSA 85.27, QED 0.63
Compound (SMILES): Oc1ccc2[nH]c3ncnc(NCCc4c[nH]cn4)c3c2c1
InChIKey: KTJLCYPDKDLHDQ-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 294.32, ALogP 2.19, HBA 5, HBD 4, PSA 102.51, QED 0.46
Compound (SMILES): Cl.Cl.N[C@H]1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)C1
InChIKey: FDJOJVGHDIMKAR-JZGIKJSDSA-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 1.35, HBA 5, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): Cl.Cl.NC1CCCN(c2ncnc3[nH]c4ccc(O)cc4c23)C1
InChIKey: KIPCCYXCHUQNLO-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 1.74, HBA 5, HBD 3, PSA 91.06, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: PEBFLZKLNUIPOA-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 383.45, ALogP 3.63, HBA 6, HBD 3, PSA 103.37, QED 0.62
Compound (SMILES): O=CN1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: JVLONQVQVDNBST-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 1.1, HBA 5, HBD 2, PSA 85.35, QED 0.69
Compound (SMILES): OCCC1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: SWRDXBMZIOWYPD-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 312.37, ALogP 2.42, HBA 5, HBD 3, PSA 85.27, QED 0.69
Compound (SMILES): OCCC1CCCCN1c1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: IWRXFAGPRZXORH-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 312.37, ALogP 2.56, HBA 5, HBD 3, PSA 85.27, QED 0.69
Compound (SMILES): Cl.Cl.NCCNc1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: SDTKRYYYAYCWNR-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 243.27, ALogP 1.19, HBA 5, HBD 4, PSA 99.85, QED 0.55
Compound (SMILES): CCN(CCO)c1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: GUVUKUPPHBTVGN-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 272.31, ALogP 1.64, HBA 5, HBD 3, PSA 85.27, QED 0.67
Compound (SMILES): NC(=O)C1CCCN(c2ncnc3[nH]c4ccc(O)cc4c23)C1
InChIKey: PRKGFIFHFUHYHK-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 1.52, HBA 5, HBD 3, PSA 108.13, QED 0.66
Compound (SMILES): OCCC1CCCN(c2ncnc3[nH]c4ccc(O)cc4c23)C1
InChIKey: PUJGJSDBPAZNOJ-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 312.37, ALogP 2.42, HBA 5, HBD 3, PSA 85.27, QED 0.69
Compound (SMILES): OC[C@H](Cc1ccccc1)Nc1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: WSFVNIDWZAQMJM-ZDUSSCGKSA-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 334.38, ALogP 2.83, HBA 5, HBD 4, PSA 94.06, QED 0.45
Compound (SMILES): C[C@H](CO)Nc1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: FOLMSAPRCQOPJF-SSDOTTSWSA-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 258.28, ALogP 1.61, HBA 5, HBD 4, PSA 94.06, QED 0.57
Compound (SMILES): Oc1ccc2[nH]c3ncnc(NC4CCOCC4)c3c2c1
InChIKey: AUGPTLFQFITAEY-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 2.41, HBA 5, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): CC(O)CNc1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: QIVAONOMXZRCIQ-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 258.28, ALogP 1.61, HBA 5, HBD 4, PSA 94.06, QED 0.57
Compound (SMILES): OCCN(CCO)c1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: OKGFNQUMCAXLQW-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 288.31, ALogP 0.61, HBA 6, HBD 4, PSA 105.5, QED 0.55
Compound (SMILES): OCCCNc1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: AYDHHVGLCYOOKL-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 258.28, ALogP 1.61, HBA 5, HBD 4, PSA 94.06, QED 0.53
Compound (SMILES): C[C@@H](CO)Nc1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: FOLMSAPRCQOPJF-ZETCQYMHSA-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 258.28, ALogP 1.61, HBA 5, HBD 4, PSA 94.06, QED 0.57
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(N4CCCC(O)C4)c3c2c1
InChIKey: HZZIFPTYZVDABO-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): CC(C)(C)OC(=O)NC1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: OZEGSHZKAUMSDS-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 383.45, ALogP 3.31, HBA 6, HBD 3, PSA 103.37, QED 0.63
Compound (SMILES): Cl.Cl.NC1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: DYOWYUSAXQPKSK-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 1.74, HBA 5, HBD 3, PSA 91.06, QED 0.63
Compound (SMILES): OCC1(Nc2ncnc3[nH]c4ccc(O)cc4c23)CCCC1
InChIKey: SABYVORKCKUTGI-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 298.35, ALogP 2.53, HBA 5, HBD 4, PSA 94.06, QED 0.6
Compound (SMILES): Oc1ccc2[nH]c3ncnc(N4CCC[C@@H](O)C4)c3c2c1
InChIKey: FLCPZKFTJWIVSA-SNVBAGLBSA-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 1.78, HBA 5, HBD 3, PSA 85.27, QED 0.63
Compound (SMILES): CC1CCCCN1c1ncnc2[nH]c3ccc(O)cc3c12
InChIKey: RFOVPPHLIMRGCL-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 282.35, ALogP 3.2, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1nc(NC(C)CO)c2c(n1)[nH]c1ccc(OCc3ccccc3)cc12
InChIKey: UDGBRPFPOKHKDI-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 362.43, ALogP 3.79, HBA 5, HBD 3, PSA 83.06, QED 0.49
Compound (SMILES): Cc1nc(NC(C)CO)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: XXXXXGOHOOTKKO-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 272.31, ALogP 1.92, HBA 5, HBD 4, PSA 94.06, QED 0.58
Compound (SMILES): Cc1nc(N2CCCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: DGNSAVIZXBYJRI-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 282.35, ALogP 3.12, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: RJXWTUQCSRKDFL-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 296.37, ALogP 3.36, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1nc(N2CCCCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: SRQBQVDRANBFGJ-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 296.37, ALogP 3.51, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: KBLSYZYFBLLEIS-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 1.96, HBA 5, HBD 2, PSA 74.27, QED 0.71
Compound (SMILES): Cc1nc(N2CCCC(C)C2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: HPBFLVQONDQTIZ-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 296.37, ALogP 3.36, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): CNc1nc(C)nc2[nH]c3ccc(O)cc3c12
InChIKey: MUEJHMHUTYCOJV-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 228.25, ALogP 2.17, HBA 4, HBD 3, PSA 73.83, QED 0.6
Compound (SMILES): Cc1nc(N2CCCCC2C)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: VGCIXMDOGPJDHQ-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 296.37, ALogP 3.5, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1nc(N2CCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: KXTAXGBRCGGQIF-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 268.32, ALogP 2.73, HBA 4, HBD 2, PSA 65.04, QED 0.71
Compound (SMILES): CCN(CC)c1nc(C)nc2[nH]c3ccc(O)cc3c12
InChIKey: HNGYEPZFJDHBDL-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 270.34, ALogP 2.97, HBA 4, HBD 2, PSA 65.04, QED 0.77
Compound (SMILES): Cc1nc(NCCO)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: SXDALJHAKIVECK-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 258.28, ALogP 1.53, HBA 5, HBD 4, PSA 94.06, QED 0.57
Compound (SMILES): Cc1nc(N2CCC(CO)CC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: SYLKFPCJGGSMDV-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 312.37, ALogP 2.33, HBA 5, HBD 3, PSA 85.27, QED 0.68
Compound (SMILES): Cc1nc(N2CCCC(CO)C2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: JLYKCTRUZIRPNS-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 312.37, ALogP 2.33, HBA 5, HBD 3, PSA 85.27, QED 0.68
Compound (SMILES): FC(F)(F)c1c[nH]c2ncc(-c3cc([C@@H]4CCOC4)n([C@@H]4CCOC4)n3)cc12
InChIKey: MUKOELXVXQLDCC-DGCLKSJQSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 392.38, ALogP 3.91, HBA 5, HBD 1, PSA 64.96, QED 0.73
Compound (SMILES): CN(C)c1ccccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: WDZUFQFNCNLZMJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.54, ALogP 3.81, HBA 8, HBD 0, PSA 78.71, QED 0.43