lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: GJQZQVRIRSQPIP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.31, ALogP 4.92, HBA 4, HBD 2, PSA 57.51, QED 0.63
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc(C(=O)Nc2ccc(N3CCNCC3)cc2)o1
InChIKey: JBPZEDJNSIAVPF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.89, ALogP 4.57, HBA 4, HBD 2, PSA 57.51, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: FRYRKVNSTORMGJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 > 7700 nM (pChEMBL 5.113999843597412)
Descriptors: MW 415.42, ALogP 4.63, HBA 4, HBD 2, PSA 57.51, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: DYJGGYMCCGHJMT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.44, ALogP 3.62, HBA 5, HBD 2, PSA 66.74, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)s2)o1
InChIKey: RMSJFISUQPTNAQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 387.89, ALogP 4.32, HBA 5, HBD 2, PSA 57.51, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)c(F)c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: IMZWHTLABIYNHC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 399.85, ALogP 4.4, HBA 4, HBD 2, PSA 57.51, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1C(F)(F)F)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: XMDGCSWRCZWUON-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 449.86, ALogP 5.28, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C2=CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: CKDXGBVERZNORW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.86, ALogP 5.23, HBA 3, HBD 2, PSA 54.27, QED 0.65
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: FEMAFCHAYMYMMA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.93, ALogP 4.73, HBA 4, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1csc(-c2ccc(Cl)cc2)n1
InChIKey: QGNVFBKITUGHJH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.92, ALogP 4.13, HBA 5, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: NQRMAIQQUZVZOY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.85, ALogP 3.66, HBA 5, HBD 2, PSA 70.4, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1cccc(-c2ccc(Cl)cc2)n1
InChIKey: PDVROLFZQHGTNZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 392.89, ALogP 4.06, HBA 4, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: VVLMVMQNQKVXTF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.89, ALogP 4.29, HBA 4, HBD 1, PSA 48.72, QED 0.72
Compound (SMILES): CCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: ZQXYAXCRCBTDIH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.92, ALogP 4.68, HBA 4, HBD 1, PSA 48.72, QED 0.66
Compound (SMILES): CCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: KASPOQKBLGLGBP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.94, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.6
Compound (SMILES): CC(C)N(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: YFRABOFOMDNCOG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.94, ALogP 5.06, HBA 4, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): CCCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: RWGDJQOBAYWTBP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.97, ALogP 5.46, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): Cn1ccnc1CN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: XBEPLNIHFRVFRL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.98, ALogP 4.59, HBA 6, HBD 1, PSA 66.54, QED 0.44
Compound (SMILES): C#CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: BFCGFUNQWHAMEE-YKORCUBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 861.1, ALogP 7.05, HBA 6, HBD 5, PSA 153.7, QED 0.03
Compound (SMILES): CCOc1cc2[nH]c(-c3n[nH]cc3NC(=O)N(CC)CC)nc2cc1F
InChIKey: UJXIKUVGGQECLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant N-terminus His6 tagged Syk (343 to 635) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 360.39, ALogP 3.36, HBA 4, HBD 3, PSA 98.93, QED 0.63
Compound (SMILES): CC(C)(O)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: FVSUKLKFSDSIEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant N-terminus His6 tagged Syk (343 to 635) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 297.38, ALogP 4, HBA 3, HBD 3, PSA 64.7, QED 0.52
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: OHAIFZDRLDEOAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant N-terminus His6 tagged Syk (343 to 635) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 185.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 325.44, ALogP 4.78, HBA 3, HBD 3, PSA 64.7, QED 0.51
Compound (SMILES): CCC(O)(CC)c1cc(OCCN2CCOCC2)c2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: PVCKRSKEOOWVMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant N-terminus His6 tagged Syk (343 to 635) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 286.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.6, ALogP 4.49, HBA 6, HBD 3, PSA 86.4, QED 0.37
Compound (SMILES): CCC(O)(CC)c1ccc2c(-c3ccc(OC)cc3)c(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: LXMWGYNOGUKODT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant N-terminus His6 tagged Syk (343 to 635) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 938.6 nM (pChEMBL 6.03000020980835)
Descriptors: MW 431.56, ALogP 6.46, HBA 4, HBD 3, PSA 73.93, QED 0.29
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4cc(C(F)F)sc34)[nH]c2c1
InChIKey: CQZZZUNOWZUNNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant N-terminus His6 tagged Syk (343 to 635) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 358.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 375.44, ALogP 5.72, HBA 3, HBD 3, PSA 64.7, QED 0.42
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4cc(-c5ccccc5)sc34)[nH]c2c1
InChIKey: YBKODNZGBUDZRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant N-terminus His6 tagged Syk (343 to 635) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 2469 nM (pChEMBL 5.610000133514404)
Descriptors: MW 401.54, ALogP 6.45, HBA 3, HBD 3, PSA 64.7, QED 0.32
Compound (SMILES): COc1cc(-c2cn(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1
InChIKey: KFHOVJHOASCGRM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 4, HBA 9, HBD 0, PSA 104.1, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)CC(F)(F)F)nn2)ccc1-n1cnc(C)c1
InChIKey: QDPOURKDLLMWIX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 484.48, ALogP 4.04, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)CCC4)nn2)ccc1-n1cnc(C)c1
InChIKey: NXGGBSFUWAIFBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 510.52, ALogP 4.53, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: HGOJJZGHPIDKME-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 550.44, ALogP 4.36, HBA 9, HBD 0, PSA 96.53, QED 0.32
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4ccccc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NDDOHYYGWHJJMO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: UNYABZFJVRGVTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(C3CCCCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DZHNUHFOOBQJNH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): COc1cc(-c2cn(C3C(=O)NC4CCC3C4)nn2)ccc1-n1cnc(C)c1
InChIKey: XFUQJGQSRHSODW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 378.44, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.75
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NCGLVPCGSZDWHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 434.42, ALogP 3.08, HBA 7, HBD 1, PSA 86.86, QED 0.68
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: YZMAMIUFIAQEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 420.4, ALogP 2.69, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC(C)(C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: TZFGTKRUKLTQQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 394.48, ALogP 2.93, HBA 7, HBD 1, PSA 86.86, QED 0.74
Compound (SMILES): COc1cc(-c2cn(C3CC[C@H]4CCCC[C@@H]4NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: KQVISHATXKRBGO-JUAJCIKASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.52, ALogP 3.46, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC([Si](C)(C)C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: MFJXWLTXBCRHSJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 438.61
Compound (SMILES): COc1cc(-c2cn(C3CCCC(C(C)(C)C)NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: UXTJPZLJPAQZEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.53, ALogP 3.7, HBA 7, HBD 1, PSA 86.86, QED 0.69
Compound (SMILES): COc1cc(-c2cn(C3CC(C4CCCCC4)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: JNFOGXJJZYQSCU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 448.57, ALogP 4.1, HBA 7, HBD 1, PSA 86.86, QED 0.64
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC45CC6CC(CC(C6)C4)C5)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DHUDBVNXSIDYGA-YDWWKJQGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 570.78, ALogP 6.49, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(C)(C)C)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: OJTNODZCIVDBSG-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 492.67, ALogP 5.32, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: HUDHVXZYRHOKMU-IGKIAQTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 512.66, ALogP 5.47, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cc(-c2cn([C@H]3CC[C@H](c4ccccc4)CN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: LPOUMFNXXSGLCK-FIBWVYCGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 532.65, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XGCGHYSIKNAJJF-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 524.55, ALogP 4.99, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H]([Si](C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FWAFFVZBCWHQLZ-IGKIAQTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 528.73
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FNGBGXPVVBCEGE-YJBOKZPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.45, ALogP 4.35, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: GETQQHOXYHVVJK-PBHICJAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 502.42, ALogP 3.96, HBA 7, HBD 0, PSA 78.07, QED 0.49
Compound (SMILES): COc1cc(-c2cn([C@H]3CCCCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: IFXCFKZPZFFEKN-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.45, ALogP 3.56, HBA 7, HBD 0, PSA 78.07, QED 0.6
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](c4ccccc4)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: WKUIEMLPYVVIBQ-RDPSFJRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.55, ALogP 4.96, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SKVQSOWCGGCBJZ-RXVVDRJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.56, ALogP 4.84, HBA 7, HBD 0, PSA 78.07, QED 0.5
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(O)(C4CC4)CC3)nc(C)c2c1)c1ccc(Cl)cc1
InChIKey: MIIWGHCFTIWZRD-BMRADRMJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 477.01, ALogP 5.37, HBA 5, HBD 2, PSA 78.35, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: PVWARCUAQYLFQN-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.47, ALogP 4.45, HBA 6, HBD 2, PSA 87.58, QED 0.53
Compound (SMILES): Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: NOZFWVQYNVZWEO-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 422.92, ALogP 4.2, HBA 5, HBD 2, PSA 78.35, QED 0.62
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(O)CC3)nc(C)c2c1)c1ccc(Cl)cc1
InChIKey: LGIZQBCBVBYNKL-FYWRMAATSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 436.94, ALogP 4.59, HBA 5, HBD 2, PSA 78.35, QED 0.58
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RULRURLPABXVSS-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 512.53, ALogP 5.23, HBA 6, HBD 2, PSA 87.58, QED 0.44
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(O)(C4CC4)CC3)nc(C)c2c1)c1ccc(OC(F)(F)F)cc1
InChIKey: CRNYTOLQVBUHQR-BMRADRMJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 526.56, ALogP 5.62, HBA 6, HBD 2, PSA 87.58, QED 0.41
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: LJPAFJGPXZHKBA-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.98, ALogP 4.98, HBA 5, HBD 2, PSA 78.35, QED 0.52
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CCC(O)(C5CC5)CC4)nc(C)c3c2)cc1
InChIKey: ZCGBKBLWJZCVNF-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 442.56, ALogP 4.64, HBA 5, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc12
InChIKey: YCNVSXXERPRVOK-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 496.53, ALogP 5.35, HBA 5, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CCC(O)(C5CC5)CC4)nc(C)c3c2)cc1
InChIKey: COMGLFFLDJGYGI-LFYBBSHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 458.56, ALogP 4.34, HBA 6, HBD 2, PSA 87.58, QED 0.53
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(C(F)F)cc3)cc12
InChIKey: PUPGMBFYNMNZOA-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.54, ALogP 5.27, HBA 5, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)F)cc3)cc12
InChIKey: LDQKSQFHGAKSFZ-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 494.54, ALogP 4.93, HBA 6, HBD 2, PSA 87.58, QED 0.45
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc12
InChIKey: QHOHSFQZUQZRDP-YCRREMRBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 497.43, ALogP 5.64, HBA 5, HBD 2, PSA 78.35, QED 0.45
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(N4CCCC4)cc3)cc12
InChIKey: QZVYIBGQFYUUJB-AWNIVKPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 497.64, ALogP 4.93, HBA 6, HBD 2, PSA 81.59, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(O)(c3ccccc3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: JCVZVUINNNBTPQ-NTEUORMPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 499.01, ALogP 5.73, HBA 5, HBD 2, PSA 78.35, QED 0.34
Compound (SMILES): Cc1nc(N2CCC(O)(C3CCC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: HBZBSOGZOJPPJV-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 477.01, ALogP 5.37, HBA 5, HBD 2, PSA 78.35, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(O)(C(C)C)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: SMKBCISYENKLTG-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 465, ALogP 5.23, HBA 5, HBD 2, PSA 78.35, QED 0.51
Compound (SMILES): CCCC1(O)CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: DCIZBDUNUSAOKH-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465, ALogP 5.37, HBA 5, HBD 2, PSA 78.35, QED 0.48
Compound (SMILES): CCC1(O)CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: QGQBXCSQBOHKPI-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 450.97, ALogP 4.98, HBA 5, HBD 2, PSA 78.35, QED 0.54
Compound (SMILES): CC(=O)CC1(O)CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: VQFYLWUQCRVJPZ-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.98, ALogP 4.55, HBA 6, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): Cc1nc(N2CCC(O)(CCO)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: BMBZVQHSBGVSGX-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.97, ALogP 3.96, HBA 6, HBD 3, PSA 98.58, QED 0.48
Compound (SMILES): COCCC1(O)CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: OQEUJIZMSWVJQA-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481, ALogP 4.61, HBA 6, HBD 2, PSA 87.58, QED 0.48
Compound (SMILES): Cc1nc(N(C)C2CCCC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: IPSZMQXNYKYOEZ-NTEUORMPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.94, ALogP 5.62, HBA 4, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): Cc1nc(N(CCO)C2CCCC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: STMKLYPXNKVTGW-MDWZMJQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 4125 nM (pChEMBL 5.380000114440918)
Descriptors: MW 450.97, ALogP 4.98, HBA 5, HBD 2, PSA 78.35, QED 0.5
Compound (SMILES): Cc1nc(NCCO)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: SQWCBYQDPFCMHQ-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 382.85, ALogP 3.65, HBA 5, HBD 3, PSA 87.14, QED 0.57
Compound (SMILES): Cc1nc(NCCCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: HWRFEBLGDJTYHJ-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.43, ALogP 4.28, HBA 6, HBD 3, PSA 96.37, QED 0.35
Compound (SMILES): Cc1nc(N(CCCO)C(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZAWJVHHEJRNEDX-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 488.51, ALogP 5.09, HBA 6, HBD 2, PSA 87.58, QED 0.41
Compound (SMILES): Cc1nc(NCCNS(C)(=O)=O)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: YMZKNQNUDCDOQH-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 509.51, ALogP 3.45, HBA 7, HBD 3, PSA 122.31, QED 0.3
Compound (SMILES): Cc1nc(NCCCNS(C)(=O)=O)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MREPZABDPWOZAX-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 523.54, ALogP 3.84, HBA 7, HBD 3, PSA 122.31, QED 0.27
Compound (SMILES): Cc1nc(NCCNC(=O)C2CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: HPBVOFKGWPGJPC-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 499.49, ALogP 4.43, HBA 6, HBD 3, PSA 105.24, QED 0.3
Compound (SMILES): Cc1nc(NCCCNC(=O)C2CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: TVLWTWQWEDRMOO-LFYBBSHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 513.52, ALogP 4.82, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): Cc1nc(NCCCC(=O)NC2CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LIMSYQVSIDVCNQ-AWNIVKPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.52, ALogP 4.96, HBA 6, HBD 3, PSA 105.24, QED 0.26
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccncc1)c1ccc(N2CCNCC2)cc1
InChIKey: MTGHRYOPMOQODT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 472.98, ALogP 5.25, HBA 5, HBD 1, PSA 61.61, QED 0.41
Compound (SMILES): CNc1ccc(-c2cn3c(n2)sc2cc(OCC[18F])ccc23)cc1
InChIKey: WWPSVHYBUBUUFS-AWDFDDCISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]Pittsburgh compound B from human Abeta1-40 after 3 hrs by liquid scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 341.41, ALogP 4.61, HBA 5, HBD 1, PSA 38.56, QED 0.58
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(C(N)=O)c1-c1ccc(Cl)cc1
InChIKey: FBFUAHVOMNDGJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at S473 by cell based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 347.83, ALogP 2.88, HBA 5, HBD 1, PSA 79.35, QED 0.93
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(Cl)cc1
InChIKey: ZKIFWXXJISFGDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 371.85, ALogP 3.56, HBA 6, HBD 1, PSA 77.83, QED 0.76
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIKey: XPMQWMAEFFQIRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 406.3, ALogP 4.22, HBA 6, HBD 1, PSA 77.83, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1
InChIKey: MUENOTXSRZEFJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 380.41, ALogP 2.92, HBA 7, HBD 1, PSA 101.62, QED 0.75
Compound (SMILES): COc1cccc2c(-c3nsc(CN4CCN(CC(N)=O)CC4)n3)cn(CC3CCOCC3)c12
InChIKey: QBAABUOLEVHSGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 484.63, ALogP 2.2, HBA 9, HBD 1, PSA 98.74, QED 0.52
Compound (SMILES): O=C(NCCO)[C@H]1CCCN(Cc2nc(-c3cn(CC4CCS(=O)(=O)CC4)c4c(Cl)cccc34)ns2)C1
InChIKey: KBIPIYSFMKEKGV-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 566.15, ALogP 2.96, HBA 9, HBD 2, PSA 117.42, QED 0.43
Compound (SMILES): NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)CC1
InChIKey: AKWUNZFZIXEOPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.98, ALogP 2.37, HBA 8, HBD 1, PSA 102.65, QED 0.56
Compound (SMILES): COCCC1CCCCN1C(=O)CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: HBHITDXIYSZXSX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 588.71, ALogP 5.51, HBA 6, HBD 1, PSA 96.35, QED 0.26
Compound (SMILES): CCC1CCCCN1C(=O)CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: QVSAKQDEIVRNKI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 558.69, ALogP 5.88, HBA 5, HBD 1, PSA 87.12, QED 0.28