lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C#N)ccc2c1=O.Cl
InChIKey: ZBXPTBVKRFHXHU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.42, ALogP 3.65, HBA 4, HBD 1, PSA 71.81, QED 0.79
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2ccc(C(N)=O)cc2c1=O.Cl
InChIKey: UFZFYPNYJGXFAX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 349.43, ALogP 2.88, HBA 4, HBD 2, PSA 91.11, QED 0.74
Compound (SMILES): CNC(=O)c1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1.Cl
InChIKey: DWPAEEOHTNODKF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.46, ALogP 3.14, HBA 4, HBD 2, PSA 77.12, QED 0.73
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(=O)N(C)C)ccc2c1=O.Cl
InChIKey: UXYZLONGWCWWEU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.49, ALogP 3.49, HBA 4, HBD 1, PSA 68.33, QED 0.74
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(O)ccc2c1=O.Cl
InChIKey: YQGWVLPCZDQASK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.41, ALogP 3.49, HBA 4, HBD 2, PSA 68.25, QED 0.77
Compound (SMILES): COc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1
InChIKey: XTAAQZWWWVBDRN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 336.44, ALogP 3.79, HBA 4, HBD 1, PSA 57.25, QED 0.77
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2ccc(OCC(N)=O)cc2c1=O.Cl
InChIKey: IZVZFFSLBKDLJK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.46, ALogP 2.65, HBA 5, HBD 2, PSA 100.34, QED 0.66
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(/C=C/C(N)=O)ccc2c1=O.Cl
InChIKey: COYJMGWSZHWPCJ-LBEJWNQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.47, ALogP 3.28, HBA 4, HBD 2, PSA 91.11, QED 0.65
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(CCC(N)=O)ccc2c1=O.Cl
InChIKey: DHBTZOQSMSRJQI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.49, ALogP 3.2, HBA 4, HBD 2, PSA 91.11, QED 0.66
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CC3CC3)CC2)C(=O)N1
InChIKey: ULEKRRIQMQVQCC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 434.5, ALogP 2.07, HBA 6, HBD 2, PSA 90.98, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(C(=O)C3CC3)CC2)C(=O)N1
InChIKey: XWFPIEBIPUMISV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 448.48, ALogP 1.59, HBA 6, HBD 2, PSA 108.05, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(Cc3ccccc3)CC2)C(=O)N1
InChIKey: VEWFRRMUFDSOSK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 470.53, ALogP 2.86, HBA 6, HBD 2, PSA 90.98, QED 0.54
Compound (SMILES): CC(=O)N1CCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: WGLLEESJSUVMDV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.44, ALogP 1.2, HBA 6, HBD 2, PSA 108.05, QED 0.72
Compound (SMILES): CN1CCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: CHCJEQKHZPVJHX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.43, ALogP 1.29, HBA 6, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(CC3CC3)CC2)C(=O)N1
InChIKey: WVVVZTYNCILRDX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 448.52, ALogP 2.46, HBA 6, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(Cc3ccccc3)CC2)C(=O)N1
InChIKey: NRMRNHPDYBGTNJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.56, ALogP 3.25, HBA 6, HBD 2, PSA 90.98, QED 0.52
Compound (SMILES): CC(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: QFGVLITXAHSQBT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 436.47, ALogP 1.59, HBA 6, HBD 2, PSA 108.05, QED 0.71
Compound (SMILES): CN1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: KTLLOXQGVQXBSF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 408.46, ALogP 1.68, HBA 6, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(C(=O)c3cccs3)CC2)C(=O)N1
InChIKey: QEINCUZDRZTOOF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.54, ALogP 2.56, HBA 7, HBD 2, PSA 108.05, QED 0.53
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: QPEQHAHYPSQKRM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 509.52, ALogP 2.37, HBA 7, HBD 2, PSA 131.84, QED 0.5
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)C(=O)N1
InChIKey: YAPNDZAGUYDTAT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 519.95, ALogP 2.55, HBA 7, HBD 2, PSA 120.94, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)C3CC3)CC2)C(=O)N1
InChIKey: LKINTHUDVVLELA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.51, ALogP 1.98, HBA 6, HBD 2, PSA 108.05, QED 0.66
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3cccs3)CC2)C(=O)N1
InChIKey: QBHSAKPHKDFXFL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.57, ALogP 2.95, HBA 7, HBD 2, PSA 108.05, QED 0.52
Compound (SMILES): N#Cc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: BRWGFVQABBELKB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.55, ALogP 2.76, HBA 7, HBD 2, PSA 131.84, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(Cl)nc3)CC2)C(=O)N1
InChIKey: LPZDWWQSUZYCFI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 533.97, ALogP 2.94, HBA 7, HBD 2, PSA 120.94, QED 0.38
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)C3CCC3)CC2)C(=O)N1
InChIKey: TUQNORHNSISTNL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.53, ALogP 2.37, HBA 6, HBD 2, PSA 108.05, QED 0.64
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CSc3ccccc3)CC2)C(=O)N1
InChIKey: SRDYHGFRYLKSRU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 544.63, ALogP 3.37, HBA 7, HBD 2, PSA 108.05, QED 0.35
Compound (SMILES): CCOc1cc(OCC)cc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c1
InChIKey: UQMCTVPIBFCEDP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 586.65, ALogP 3.69, HBA 8, HBD 2, PSA 126.51, QED 0.36
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)C(=O)N1
InChIKey: IXXYMFNUAAIVKF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 582.54, ALogP 3.79, HBA 7, HBD 2, PSA 117.28, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCC3CCCC3)CC2)C(=O)N1
InChIKey: ZTHKEEDWHVZQDO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 518.61, ALogP 3.54, HBA 6, HBD 2, PSA 108.05, QED 0.54
Compound (SMILES): CCOc1ccc(OCC)c(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c1
InChIKey: NQGQRKWSZKBYDE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 586.65, ALogP 3.69, HBA 8, HBD 2, PSA 126.51, QED 0.36
Compound (SMILES): Cc1cc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc(Cl)n1
InChIKey: YDTMRMDLJOKXKX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 548, ALogP 3.25, HBA 7, HBD 2, PSA 120.94, QED 0.37
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)N3CCNC3=O)CC2)C(=O)N1
InChIKey: ZPEQVNOXLLWMPR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 506.52, ALogP 1.19, HBA 7, HBD 3, PSA 140.39, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)oc2ccccc12
InChIKey: AXNVQQUJSUYTRG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 552.59, ALogP 3.94, HBA 7, HBD 2, PSA 121.19, QED 0.36
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)C(=O)N1
InChIKey: YVNVOGMCBLDQFU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 607.06, ALogP 4.9, HBA 7, HBD 2, PSA 108.05, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c(C)o1
InChIKey: XYTCENJSUIYBRC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.55, ALogP 3.1, HBA 7, HBD 2, PSA 121.19, QED 0.5
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3cnc4ccccc4n3)CC2)C(=O)N1
InChIKey: UYQVBRVYZIDHBO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 550.58, ALogP 2.83, HBA 8, HBD 2, PSA 133.83, QED 0.36
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)Cc3cccs3)CC2)C(=O)N1
InChIKey: ARFMWLMOXLXDGE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 518.6, ALogP 2.88, HBA 7, HBD 2, PSA 108.05, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccccc3COC(=O)c3ccccc3)CC2)C(=O)N1
InChIKey: FUERCCVUUPZPGY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 632.67, ALogP 4.25, HBA 8, HBD 2, PSA 134.35, QED 0.22
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(C(F)(F)F)nc3)CC2)C(=O)N1
InChIKey: XTZTWPVOIONTJV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.52, ALogP 3.3, HBA 7, HBD 2, PSA 120.94, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: PIKKDCBNCJTTFT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 512.57, ALogP 3.2, HBA 6, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: ZEWXBNFTMNRQJG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 577.44, ALogP 3.65, HBA 6, HBD 2, PSA 108.05, QED 0.45
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3c(Cl)cccc3Cl)CC2)C(=O)N1
InChIKey: RSZPITUDITYSGB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 567.43, ALogP 4.2, HBA 6, HBD 2, PSA 108.05, QED 0.45
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCc3ccccc3)CC2)C(=O)N1
InChIKey: USAJQJNNFJUVKH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 526.59, ALogP 3.21, HBA 6, HBD 2, PSA 108.05, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)Cc3ccc(Cl)cc3)CC2)C(=O)N1
InChIKey: RKVSAYKAVLLLNQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 547.01, ALogP 3.47, HBA 6, HBD 2, PSA 108.05, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CC3CCCCC3)CC2)C(=O)N1
InChIKey: DOIOPNJCLRHYSK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 518.61, ALogP 3.54, HBA 6, HBD 2, PSA 108.05, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3cc(F)c(Cl)nc3Cl)CC2)C(=O)N1
InChIKey: DMTJHOMQGPRBLZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 586.41, ALogP 3.73, HBA 7, HBD 2, PSA 120.94, QED 0.35
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)N3CCOCC3)CC2)C(=O)N1
InChIKey: GJSXROUEXIBCNX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 507.55, ALogP 1.5, HBA 7, HBD 2, PSA 120.52, QED 0.6
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)cccc12
InChIKey: GSBYGPBBULKZJD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 627.72, ALogP 3.66, HBA 8, HBD 2, PSA 128.36, QED 0.3
Compound (SMILES): CSc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: DEHVVEMMIHMAJO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 544.63, ALogP 3.61, HBA 7, HBD 2, PSA 108.05, QED 0.36
Compound (SMILES): Cn1nc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c2ccccc21
InChIKey: DIHUJPNEHNNZDZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 552.59, ALogP 2.78, HBA 8, HBD 2, PSA 125.87, QED 0.36
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: BSIHEYODNDRSAE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 691.76, ALogP 2.35, HBA 10, HBD 3, PSA 172.68, QED 0.28
Compound (SMILES): CC(Cc1nc2ccccc2s1)(C(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1)c1ccccc1
InChIKey: YEXBEMGSRCFPBW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 673.8, ALogP 5.38, HBA 8, HBD 2, PSA 120.94, QED 0.21
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)c2)no1
InChIKey: WGBMLJASUBPVSN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 658.69, ALogP 2.99, HBA 10, HBD 3, PSA 180.25, QED 0.24
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)cc1C(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: CIQLLFNYQWGPMA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 609.64, ALogP 2.4, HBA 8, HBD 3, PSA 154.22, QED 0.35
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)ccc2C)cc1
InChIKey: OZDWWCLOUIHTHL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 697.77, ALogP 4.01, HBA 9, HBD 3, PSA 163.45, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c(NS(C)(=O)=O)c1
InChIKey: FOAPZIUAOJQVMW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 605.67, ALogP 2.57, HBA 8, HBD 3, PSA 154.22, QED 0.35
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CC3S/C(=N/c4ccccc4)NC3=O)CC2)C(=O)N1
InChIKey: GWNUFFZRDMNVCF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 626.7, ALogP 2.88, HBA 9, HBD 3, PSA 149.51, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(OCc2nc(-c3cccs3)oc2C)cc1)C(=O)O
InChIKey: XVMBSQQFBULZPM-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 387.46, ALogP 4.32, HBA 6, HBD 1, PSA 81.79, QED 0.59
Compound (SMILES): CCO[C@@H](Cc1ccc(OCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O
InChIKey: NQPYHPFPNFPOHN-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.46, ALogP 4.32, HBA 6, HBD 1, PSA 81.79, QED 0.59
Compound (SMILES): CCO[C@@H](Cc1ccc(OCc2nc(-c3ccc(-c4ccccc4)s3)oc2C)cc1)C(=O)O
InChIKey: LNIOFPVZPXQLEB-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.56, ALogP 5.99, HBA 6, HBD 1, PSA 81.79, QED 0.31
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3cccs3)oc2C)cc1)C(=O)O
InChIKey: MDURWMBTDAVDFG-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 401.48, ALogP 4.37, HBA 6, HBD 1, PSA 81.79, QED 0.54
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O
InChIKey: PGBLXKBJIYYRGZ-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 401.48, ALogP 4.37, HBA 6, HBD 1, PSA 81.79, QED 0.54
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C)s3)oc2C)cc1)C(=O)O
InChIKey: KACYCSASEXQENA-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 415.51, ALogP 4.67, HBA 6, HBD 1, PSA 81.79, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(-c4ccccc4)s3)oc2C)cc1)C(=O)O
InChIKey: QFQGNTDOAIPHRN-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.58, ALogP 6.03, HBA 6, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1
InChIKey: ZNZCGEXKQOUCKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 360.42, ALogP 3.14, HBA 6, HBD 2, PSA 83.04, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccnc(N3CCc4ccccc4C3)n2)c1
InChIKey: WFKVZTFEMMHUQI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 3.74, HBA 5, HBD 2, PSA 70.15, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(Nc2nccc(N3CCc4ccccc4C3)n2)c1
InChIKey: CHBCVOUDKVRLEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 3.74, HBA 5, HBD 2, PSA 70.15, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(Nc2cc(N3CCc4ccccc4C3)ncn2)c1
InChIKey: AEALBICRNJNZCD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.43, ALogP 3.74, HBA 5, HBD 2, PSA 70.15, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(N(C)c2ncnc(N3CCc4ccccc4C3)n2)c1
InChIKey: FBQDSJPKEDIMBY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 3.16, HBA 6, HBD 1, PSA 74.25, QED 0.76
Compound (SMILES): CC(=O)N(C)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1
InChIKey: IFGPSBNNXHIVBK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 3.16, HBA 6, HBD 1, PSA 74.25, QED 0.76
Compound (SMILES): CC(=O)Nc1cccc(Oc2ncnc(N3CCc4ccccc4C3)n2)c1
InChIKey: XZXSUGNLVSUPDN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 3.19, HBA 6, HBD 1, PSA 80.24, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N)n2)c1
InChIKey: OKZWSYZQMUGXGB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.26, ALogP 1.16, HBA 6, HBD 3, PSA 105.82, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCCCC3)n2)c1
InChIKey: OXDGRKBNSCFMDC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.38, ALogP 2.56, HBA 6, HBD 2, PSA 83.04, QED 0.9
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(C)CC3)n2)c1
InChIKey: YHRJRPQRDUBXJB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.81, HBA 6, HBD 2, PSA 83.04, QED 0.9
Compound (SMILES): COC1CCN(c2ncnc(Nc3cccc(NC(C)=O)c3)n2)CC1
InChIKey: SVRVOJYAOQTIMN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 2.19, HBA 7, HBD 2, PSA 92.27, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(C(N)=O)CC3)n2)c1
InChIKey: FBMABOSTKOKVKO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 1.28, HBA 7, HBD 3, PSA 126.13, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(c4ccccc4)CC3)n2)c1
InChIKey: HETZDFDWUQFWLT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.48, ALogP 3.96, HBA 6, HBD 2, PSA 83.04, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)n2)c1
InChIKey: XJKUYLDLJGZJDM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 4.03, HBA 6, HBD 2, PSA 83.04, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(O)(c4ccccc4)CC3)n2)c1
InChIKey: DOBTZEMTIKADQS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 3.06, HBA 7, HBD 3, PSA 103.27, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCN(C(=O)c4ccccc4)CC3)n2)c1
InChIKey: BKYMGPJHTCDMHJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 2.54, HBA 7, HBD 2, PSA 103.35, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccccc4)CC3)n2)c1
InChIKey: AQLRCNISGHHQBC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.47, ALogP 3.62, HBA 7, HBD 2, PSA 92.27, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccccc4)CC3)n2)c1
InChIKey: BIUBEDNJWSICKA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.5, ALogP 3.76, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccccc4)CC3)n2)c1C
InChIKey: GEPFRYBSYYISHE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.53, ALogP 4.07, HBA 7, HBD 2, PSA 92.27, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(c4ccccc4)CC3)n2)c1C
InChIKey: MWPVVPNPUHSSMK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.5, ALogP 4.27, HBA 6, HBD 2, PSA 83.04, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccccc4)CC3)n2)c1C
InChIKey: DZXKVXJDTRYAHP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 418.5, ALogP 3.93, HBA 7, HBD 2, PSA 92.27, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OC(C)c4ccccc4)CC3)n2)c1C
InChIKey: WCPRJQTYVCDHQN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 4.63, HBA 7, HBD 2, PSA 92.27, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccccc4F)CC3)n2)c1C
InChIKey: OBPYTQFWLKNKCZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 450.52, ALogP 4.21, HBA 7, HBD 2, PSA 92.27, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4cccc(F)c4)CC3)n2)c1C
InChIKey: DMXPCLBXYJJBLY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.52, ALogP 4.21, HBA 7, HBD 2, PSA 92.27, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(F)cc4)CC3)n2)c1C
InChIKey: CCCFKQQTGDHLLP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.52, ALogP 4.21, HBA 7, HBD 2, PSA 92.27, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccccc4C(F)(F)F)CC3)n2)c1C
InChIKey: DFELGVBLUUDTHP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 500.53, ALogP 5.09, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4cccc(C(F)(F)F)c4)CC3)n2)c1C
InChIKey: LOTZUFQQKLVXKC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 500.53, ALogP 5.09, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(F)(F)F)cc4)CC3)n2)c1C
InChIKey: UNKLXLHKQLTRFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.53, ALogP 5.09, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C)cc4)CC3)n2)c1C
InChIKey: XMSAEMGLTAFMTQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.56, ALogP 4.38, HBA 7, HBD 2, PSA 92.27, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(C)C)cc4)CC3)n2)c1C
InChIKey: USVHBIUVZZJUHI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 474.61, ALogP 5.19, HBA 7, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(C)(C)C)cc4)CC3)n2)c1C
InChIKey: DHZSXKUFJKNNIC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.64, ALogP 5.37, HBA 7, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(N)=O)cc4)CC3)n2)c1C
InChIKey: CKIYCQOKWLRGAY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 3.17, HBA 8, HBD 3, PSA 135.36, QED 0.45
Compound (SMILES): COc1ccc(COC2CCN(c3ncnc(Nc4cccc(NC(C)=O)c4C)n3)CC2)cc1
InChIKey: VFZIAHIGUJIRIA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 4.08, HBA 8, HBD 2, PSA 101.5, QED 0.52