lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: YKWZMWSXXRXFPC-HNPKZYAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 410.56, ALogP 5.02, HBA 3, HBD 1, PSA 36.36, QED 0.64
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: YJJLLHJSPMLHJN-RFYMFKDESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 424.59, ALogP 5.41, HBA 3, HBD 1, PSA 36.36, QED 0.6
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1.Cl
InChIKey: SRIIFFBJIKZICS-RSAXXLAASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.46, ALogP 0.65, HBA 7, HBD 2, PSA 115.42, QED 0.76
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(C)n2n1.Cl
InChIKey: PEABPLRDQOVVPY-RSAXXLAASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.48, ALogP 0.96, HBA 7, HBD 2, PSA 115.42, QED 0.75
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(C(F)(F)F)n2n1.Cl
InChIKey: ADFWQFJFNRSYOA-ZOWNYOTGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 451.45, ALogP 1.67, HBA 7, HBD 2, PSA 115.42, QED 0.69
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(O)n2n1.Cl
InChIKey: PVGFUYDYHGKZFX-ZOWNYOTGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.46, ALogP 0.36, HBA 8, HBD 3, PSA 135.65, QED 0.64
Compound (SMILES): Cc1c(C(=O)NCC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cnc2cc(C(C)(C)C)nn12.Cl
InChIKey: NZILINNYLMUKCX-NTISSMGPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 439.56, ALogP 1.95, HBA 7, HBD 2, PSA 115.42, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cnc2cc(-c3ccccc3)nn12.Cl
InChIKey: GLDDOAUDNLQSLK-FYZYNONXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 459.55, ALogP 2.32, HBA 7, HBD 2, PSA 115.42, QED 0.56
Compound (SMILES): Cc1nc2cc(C(C)(C)C)nn2c(C)c1C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N.Cl
InChIKey: KXWIMWYJNMEWPT-LMOVPXPDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 453.59, ALogP 2.26, HBA 7, HBD 2, PSA 115.42, QED 0.69
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(C)c1C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N.Cl
InChIKey: FUYLHAUNTIPMFN-BDQAORGHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.58, ALogP 2.63, HBA 7, HBD 2, PSA 115.42, QED 0.55
Compound (SMILES): Cc1cc2nc(C)c(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(C)n2n1.Cl
InChIKey: WRHGFRFXIHOFOX-NTISSMGPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 411.51, ALogP 1.27, HBA 7, HBD 2, PSA 115.42, QED 0.74
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1
InChIKey: LDXYBEHACFJIEL-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Silkworm baculovirus system preincubated for 30 mins followed by substrate addition and measured after 20 mins using Gly-Pro-4-methylcoumarin-7-amide as substrate by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 383.46, ALogP 0.65, HBA 7, HBD 2, PSA 115.42, QED 0.76
Compound (SMILES): Nc1nc2ccccc2nc1NC(=O)c1ccc(CN2CCCCC2)cc1
InChIKey: SXTDBNDGQWAIKW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor expressed in HEK293 cells co-transfected with pCRE-Luc gene assessed as inhibition of forskolin/histamine-induced cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.45, ALogP 3.45, HBA 5, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cl.Nc1nc2ccccc2nc1NC(=O)c1ccc(CN2CCCCC2)cc1
InChIKey: OFJDLSDRRRGLBI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor expressed in HEK293 cells co-transfected with pCRE-Luc gene assessed as inhibition of forskolin/histamine-induced cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 361.45, ALogP 3.45, HBA 5, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Nc1nc2ccccc2nc1NCCOc1ccc(CN2CCCCC2)cc1
InChIKey: RYDVGAFXMZFSBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor expressed in HEK293 cells co-transfected with pCRE-Luc gene assessed as inhibition of forskolin/histamine-induced cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.49, ALogP 3.69, HBA 6, HBD 2, PSA 76.3, QED 0.61
Compound (SMILES): CCN(CC)Cc1ccc(OCCNc2nc3ccccc3nc2N)cc1
InChIKey: GLCQRAIQXFEUAC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor expressed in HEK293 cells co-transfected with pCRE-Luc gene assessed as inhibition of forskolin/histamine-induced cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 365.48, ALogP 3.54, HBA 6, HBD 2, PSA 76.3, QED 0.56
Compound (SMILES): Nc1nc2ccccc2nc1C(=O)Nc1ccc(CN2CCCC2)cc1
InChIKey: MTDODFSDMGLTDF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor expressed in HEK293 cells co-transfected with pCRE-Luc gene assessed as inhibition of forskolin/histamine-induced cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 347.42, ALogP 3.06, HBA 5, HBD 2, PSA 84.14, QED 0.76
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C
InChIKey: YASPBSWTXDWFLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver mitochondrial MAO-B using [14C]-phenylethylamine after 30 mins by scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 318.42, ALogP 3.82, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: BWQUMDSADVOLFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondrial MAO-A using [14C]-5-hydroxytryptamine after 30 mins by scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 415.58, ALogP 4.53, HBA 4, HBD 0, PSA 20.64, QED 0.5
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: MDLQDZAGZXYYJT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver mitochondrial MAO-B using [14C]-phenylethylamine after 30 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.61, ALogP 4.92, HBA 4, HBD 0, PSA 20.64, QED 0.45
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: ADCBAOTWERXLAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 443.64, ALogP 5.31, HBA 4, HBD 0, PSA 20.64, QED 0.31
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: FGYIUWXDEDSRJR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondrial MAO-A using [14C]-5-hydroxytryptamine after 30 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.66, ALogP 5.7, HBA 4, HBD 0, PSA 20.64, QED 0.27
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIKey: DPUKGNVEMIXJJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver mitochondrial MAO-B using [14C]-phenylethylamine after 30 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.61, ALogP 4.58, HBA 4, HBD 0, PSA 20.64, QED 0.46
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIKey: ZOKJNFBIMVLFEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondrial MAO-A using [14C]-5-hydroxytryptamine after 30 mins by scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.64, ALogP 4.97, HBA 4, HBD 0, PSA 20.64, QED 0.33
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: SLRSNCWUOFPURJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondrial MAO-A using [14C]-5-hydroxytryptamine after 30 mins by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.62, ALogP 3.83, HBA 5, HBD 0, PSA 23.88, QED 0.35
Compound (SMILES): CC1(C)CCCN(CCNc2nc3ccccc3s2)C1.Cl
InChIKey: IRGSIDBHKOGBRE-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 289.45, ALogP 3.83, HBA 4, HBD 1, PSA 28.16, QED 0.93
Compound (SMILES): CC1(C)CCCN(CCNc2nccs2)C1.Cl
InChIKey: FCGUONPZLCJUDI-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 239.39, ALogP 2.68, HBA 4, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): CC1(C)CCCN(CCCCN2CCCC(C)(C)C2)C1.Cl
InChIKey: ZMZRCVSXEDZUMC-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 280.5, ALogP 4.01, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(F)cc2)c(C(=O)OC)c1
InChIKey: IYKUBGQVTQQVJG-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of rat dihydroorotate dehydrogenase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 368.36, ALogP 3.96, HBA 5, HBD 2, PSA 99.42, QED 0.36
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1n[nH]cc1CCC3
InChIKey: HBWXPQZQCDQNND-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human phosphorylated N-terminal-His6 tagged VEGFR2 catalytic domain using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate after 60 mins by mobility shift assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 223.28, ALogP 3.05, HBA 1, HBD 2, PSA 44.47, QED 0.6
Compound (SMILES): O=C1N/C(=N/c2nc3ccccc3s2)S/C1=C\c1cccc(O)c1
InChIKey: WLPAALQPEOKXME-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 353.43, ALogP 3.89, HBA 6, HBD 2, PSA 74.58, QED 0.69
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: ASGXLBAYRUCXJB-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 3.32, HBA 4, HBD 2, PSA 87.07, QED 0.39
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIKey: CERPXAWHPJKQQI-QOEWUMFVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.56, ALogP 2.88, HBA 5, HBD 2, PSA 87.07, QED 0.38
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)[C@@H]2CCSCCCC(=O)O)c1
InChIKey: DBMUFNHYHPYPAN-FGCACJFISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.57, ALogP 3.88, HBA 5, HBD 2, PSA 83.83, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: NDXHKZREOPRWCR-IBHATUTGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.48, ALogP 2.57, HBA 5, HBD 2, PSA 87.07, QED 0.45
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: LXIKXYLAOXWTDX-KBSZCIAZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.51, ALogP 2.87, HBA 5, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: IRIPWGCQFPPQHK-WARJXXDVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.53, ALogP 3.13, HBA 5, HBD 2, PSA 87.07, QED 0.41
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: PHPSNQYNGUADLO-ILXKITPQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.56, ALogP 3.52, HBA 5, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: JSMUWCDLWMNLAD-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.48, ALogP 3.58, HBA 5, HBD 2, PSA 87.07, QED 0.4
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: YZMIJJQYZQSGDI-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.47, ALogP 2.7, HBA 5, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(Cl)c1
InChIKey: WEOQVAPKGAQVKA-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.92, ALogP 3.22, HBA 5, HBD 2, PSA 87.07, QED 0.43
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccc2)c1
InChIKey: YHJBLRWHDZKBEA-WANHOSFCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.58, ALogP 4.23, HBA 5, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OC(F)(F)F)c1
InChIKey: MJZIWFVCQYONPT-BUWFCSEKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.47, ALogP 3.46, HBA 6, HBD 2, PSA 96.3, QED 0.36
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: ADSFRWQOVWVKOK-YZPMEYCISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.53, ALogP 2.71, HBA 6, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: CRRKEJYWVKHLIJ-IBHATUTGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.55, ALogP 3.28, HBA 5, HBD 2, PSA 77.84, QED 0.44
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: MYRBEESOULJTOW-WARJXXDVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 423.6, ALogP 3.84, HBA 5, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: QRVTYTUOOOVOOR-ILXKITPQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.63, ALogP 4.23, HBA 5, HBD 2, PSA 77.84, QED 0.36
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: ILMFKXVUHOLDBJ-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.54, ALogP 4.3, HBA 5, HBD 2, PSA 77.84, QED 0.38
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: QVVZCHHQLGNDIY-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.54, ALogP 3.42, HBA 5, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: MVEMMBOSLWSLRW-YZPMEYCISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 3.43, HBA 6, HBD 2, PSA 87.07, QED 0.36
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: CNIZRWKAPUNIBQ-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.53, ALogP 3.97, HBA 3, HBD 2, PSA 60.77, QED 0.35
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: ZIITVQOTJQQBNL-BCYJJVOOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.59, ALogP 4.54, HBA 3, HBD 2, PSA 60.77, QED 0.3
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: MVMGLBVDIRQELW-HNSSNFPDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 417.62, ALogP 4.93, HBA 3, HBD 2, PSA 60.77, QED 0.27
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: SLVHGRRYWCUFLN-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 4.99, HBA 3, HBD 2, PSA 60.77, QED 0.29
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: XIYJUZDXEOVVOG-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.52, ALogP 4.11, HBA 3, HBD 2, PSA 60.77, QED 0.34
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: AKRBADWPYNKQNE-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.59, ALogP 4.12, HBA 4, HBD 2, PSA 70, QED 0.28
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCSCCCC(=O)O)c1
InChIKey: SJTWUBFMJFGENT-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 407.6, ALogP 3.84, HBA 4, HBD 2, PSA 60.77, QED 0.33
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3ccc(Cl)cc3F)nc(N)nc2[nH]1
InChIKey: LOIKYXRIBVAKSH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cells after 60 mins by ELISA
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.84, ALogP 4.98, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)c2cc(Cc3cccc4ccccc34)[nH]c2n1
InChIKey: XSIGGCHYNXSJBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cells after 60 mins by ELISA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.89, ALogP 5.68, HBA 4, HBD 3, PSA 79.62, QED 0.36
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(Nc4ccc(Cl)cc4)nc(N)nc3[nH]2)c1
InChIKey: HYEKNWJYVDRRLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 tyrosine kinase activity in VEGF-stimulated human A498 cells after 60 mins by ELISA
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 409.88, ALogP 4.55, HBA 6, HBD 3, PSA 98.08, QED 0.43
Compound (SMILES): C[C@@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: PKCRGWPHYHUMAC-QKVQOOBNSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 161.2, ALogP -1.69, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: XLWHWNHGNRPPBH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]BH-(Thr,-Nle)-CCK-9 from human CCK1 receptor expressed in COS-7 cells after 60 mins by gamma counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 441.49, ALogP 4.24, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: XLWHWNHGNRPPBH-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]BH-(Thr,-Nle)-CCK-9 from human CCK1 receptor expressed in COS-7 cells after 60 mins by gamma counting
Measurement: Ki = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 441.49, ALogP 4.24, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: XLWHWNHGNRPPBH-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]BH-(Thr,-Nle)-CCK-9 from human CCK1 receptor expressed in COS-7 cells after 60 mins by gamma counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 441.49, ALogP 4.24, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)on1
InChIKey: SPOWSXDVDODVEW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.34, ALogP 2.32, HBA 5, HBD 2, PSA 89.16, QED 0.76
Compound (SMILES): O=C(Nc1cc(C2CC2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: UJAUSTYSRUCHNY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.38, ALogP 2.89, HBA 5, HBD 2, PSA 89.16, QED 0.76
Compound (SMILES): CC(C)c1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)on1
InChIKey: JBOKTWNEIMBJNQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 352.39, ALogP 3.14, HBA 5, HBD 2, PSA 89.16, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: UERCXNOQFSTSOY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.41, ALogP 3.68, HBA 5, HBD 2, PSA 89.16, QED 0.56
Compound (SMILES): O=C(Nc1cc(Cc2ccccc2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: JMEYCQCGWJJILQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.44, ALogP 3.61, HBA 5, HBD 2, PSA 89.16, QED 0.55
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)cn1
InChIKey: PXRIUZVVLPVSSH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 323.36, ALogP 1.76, HBA 5, HBD 2, PSA 80.95, QED 0.75
Compound (SMILES): O=C(Nc1cnn(CC2CCCCC2)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: YVUHNKZPGGBYDH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.5, ALogP 3.8, HBA 5, HBD 2, PSA 80.95, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)ccn2)cc1C
InChIKey: JLSAYGNBEXSZKV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.52, ALogP 3.31, HBA 4, HBD 4, PSA 98.91, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc2ccccc2c1
InChIKey: DWRIDLORHRQUGO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 451.53, ALogP 3.85, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(NC(=O)c4cccc5ccccc45)c3)cc21
InChIKey: KQSZPJVZDFCDBQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 451.53, ALogP 3.85, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc(F)cc1
InChIKey: GONILSJCINFJBM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 419.46, ALogP 2.83, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCN(C)CC3)CNC4=O)ccn2)cc1C
InChIKey: OAVAWUCQTZYDRR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 443.55, ALogP 3.65, HBA 4, HBD 3, PSA 90.12, QED 0.58
Compound (SMILES): CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12
InChIKey: DOLWWDXSZGJMTH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 465.56, ALogP 4.19, HBA 4, HBD 3, PSA 90.12, QED 0.42
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(F)c1
InChIKey: KNKFHJYKSHDVBU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 419.46, ALogP 2.83, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4cccc(F)c4)c3)[nH]c12
InChIKey: DODIBPZRZYINLL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 433.49, ALogP 3.17, HBA 4, HBD 3, PSA 90.12, QED 0.59
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
InChIKey: IYTUIXSZTJRKJK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 485.47, ALogP 3.59, HBA 5, HBD 4, PSA 108.14, QED 0.45
Compound (SMILES): CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)[nH]c12
InChIKey: LIGULLZQUPLXHT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 499.49, ALogP 3.93, HBA 5, HBD 3, PSA 99.35, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc(C(F)(F)F)cc1
InChIKey: ADSKPKMUCXKPLL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.47, ALogP 3.71, HBA 4, HBD 4, PSA 98.91, QED 0.47
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccccn1
InChIKey: WKBRFCZMWWOFLS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 402.46, ALogP 2.09, HBA 5, HBD 4, PSA 111.8, QED 0.54
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccncc1
InChIKey: USWNIDNQZMFUOA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 402.46, ALogP 2.09, HBA 5, HBD 4, PSA 111.8, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)cc1C
InChIKey: BAYAFUAQZUNFQN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 429.52, ALogP 3.31, HBA 4, HBD 4, PSA 98.91, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1
InChIKey: YUIHVDXPZJATDG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.53, ALogP 3.85, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(NC(=O)c4cccc5ccccc45)c3)cc21
InChIKey: BQTRFPKZTXCUPV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 451.53, ALogP 3.85, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc(F)cc1
InChIKey: UDOBRIMHNLEDHZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 419.46, ALogP 2.83, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
InChIKey: LRSZNMCVFHOKHV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.47, ALogP 3.59, HBA 5, HBD 4, PSA 108.14, QED 0.45
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc(C(F)(F)F)cc1
InChIKey: NMFTXZYZNCQGNR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 469.47, ALogP 3.71, HBA 4, HBD 4, PSA 98.91, QED 0.47
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccccn1
InChIKey: BPABKQIJZOOSGR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 402.46, ALogP 2.09, HBA 5, HBD 4, PSA 111.8, QED 0.54
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cc(F)cc(F)c1
InChIKey: DCOPJWXPAYWITJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 437.45, ALogP 2.97, HBA 4, HBD 4, PSA 98.91, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(C(F)(F)F)c1
InChIKey: FEVPBNYNYKIJAR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 469.47, ALogP 3.71, HBA 4, HBD 4, PSA 98.91, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCNC3)CNC4=O)ccn2)cc1C
InChIKey: SWTKULKSQOJRAV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 415.5, ALogP 2.92, HBA 4, HBD 4, PSA 98.91, QED 0.53
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1
InChIKey: OINVDTDMPCVMLA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 437.5, ALogP 3.46, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1ccc(F)cc1
InChIKey: WAHGXXOQYXBZOI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.43, ALogP 2.44, HBA 4, HBD 4, PSA 98.91, QED 0.54
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1cccc(F)c1
InChIKey: VZMUGQWLTZKXEN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 405.43, ALogP 2.44, HBA 4, HBD 4, PSA 98.91, QED 0.54
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
InChIKey: FTVRHNVXLBYVGQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 471.44, ALogP 3.2, HBA 5, HBD 4, PSA 108.14, QED 0.47
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1ccccn1
InChIKey: KUHJGHADZLHBNB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 388.43, ALogP 1.7, HBA 5, HBD 4, PSA 111.8, QED 0.55
Compound (SMILES): O=C(Nc1cnn(Cc2ccccn2)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: RXYDOJKKUXRPAA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.44, ALogP 2.67, HBA 6, HBD 2, PSA 93.84, QED 0.55
Compound (SMILES): O=C(Nc1cnn(Cc2ccncc2)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: WKUUMSASAHOWGZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.44, ALogP 2.67, HBA 6, HBD 2, PSA 93.84, QED 0.55
Compound (SMILES): Cn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: WIICYVHPNFINMO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.42, ALogP 2.91, HBA 5, HBD 2, PSA 80.95, QED 0.57
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: NRGYMIVHSWOTKI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.44, ALogP 3.4, HBA 5, HBD 2, PSA 80.95, QED 0.57
Compound (SMILES): CC(C)n1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: HZZNLCVNOOMGDD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.47, ALogP 3.96, HBA 5, HBD 2, PSA 80.95, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccccc2n1-c1ccccc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: YARFNYLGLQVPEB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.49, ALogP 4.37, HBA 5, HBD 2, PSA 80.95, QED 0.44