lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: DXCOQJVYSXJFAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 465.6, ALogP 4, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCC(O)CO)C(C)(C)CCC1
InChIKey: FXQZICWUGFILLR-DZBDEXCTSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding affinity to human recombinant His-MBP-tagged RBP4 (19 to 201 residues) expressed in Escherichia coli BL21(DE3)pLysS using biotin-aminohexanoic acid-CPSSHSSLTERHKILHRLLQEGSPS-CONH2 peptide as substrate assessed as dissociation constant preincubated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
Measurement: Kd = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 373.54, ALogP 3.99, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): CCCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: CSXDCXKRVCLDQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 493.65, ALogP 4.43, HBA 8, HBD 0, PSA 64.88, QED 0.33
Compound (SMILES): CCCCn1cc(CCCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: SVCSCOQWJKNMQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 507.68, ALogP 4.82, HBA 8, HBD 0, PSA 64.88, QED 0.29
Compound (SMILES): CCOCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: YOQUNJDFYTYTTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 481.6, ALogP 3.23, HBA 9, HBD 0, PSA 74.11, QED 0.37
Compound (SMILES): CCOCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: WFNJZMXOSUJROE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 509.65, ALogP 3.67, HBA 9, HBD 0, PSA 74.11, QED 0.3
Compound (SMILES): CCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: RRSNTPLBDRZYRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 658.89, ALogP 6.21, HBA 11, HBD 0, PSA 95.59, QED 0.1
Compound (SMILES): COc1cc(CN2CCN(C)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: CAQUTUYOOHXKBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 893.19, ALogP 7.03, HBA 15, HBD 0, PSA 120.53, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(C5CCCCC5)CC4)cc3OC)nn2)nn1
InChIKey: PTGSXEXRDSETGR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 961.31, ALogP 8.73, HBA 15, HBD 0, PSA 120.53, QED 0.04
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCc1ccccc1
InChIKey: FBHZWMCHPUGZRM-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 335.36, ALogP 2.37, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCc1ccc2c(c1)OCO2
InChIKey: YCUFFCKRBVGCAI-NSIKDUERSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 379.37, ALogP 2.1, HBA 7, HBD 1, PSA 81.62, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc(O)cc1
InChIKey: MMWGSUYGZVUNCC-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 337.34, ALogP 2.4, HBA 6, HBD 2, PSA 83.39, QED 0.65
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: OZGASTZOHHWYOH-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 351.36, ALogP 2.7, HBA 6, HBD 1, PSA 72.39, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc2c(c1)OCO2
InChIKey: BSRSIUKJQSEGFR-MLPAPPSSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.35, ALogP 2.42, HBA 7, HBD 1, PSA 81.62, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc2c(c1)OCCO2
InChIKey: AMAGLSOYOINTBJ-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.37, ALogP 2.47, HBA 7, HBD 1, PSA 81.62, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1C
InChIKey: LOZCTJFVVWWJQE-WQLSENKSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 1.88, HBA 6, HBD 1, PSA 72.39, QED 0.8
Compound (SMILES): CCCNC1=N/C(=C\c2ccccc2O)C(=O)N1C
InChIKey: IHKPHJVJQJQFDE-LUAWRHEFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 1.56, HBA 4, HBD 2, PSA 64.93, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CCC
InChIKey: HKVROFXUORCBNY-LCYFTJDESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.36, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIKey: WETOEUBIZDVKBC-WJDWOHSUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.16, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): O=C1NC(NCC2CC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: NNLAIIGSWMAAOG-WZUFQYTHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 285.3, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.82
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: REDJMWJKGVPBKU-OUMHZCMBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1 receptor isolated from human tumor tissues
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 1658.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MVFXYVOJPRQVAK-AHHSRBHISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1 receptor isolated from human tumor tissues
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 2043.21
Compound (SMILES): N#C[Se]Cc1ccccc1
InChIKey: WSKWDMOVMQKKQI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as substrate up to 6 mins in presence of NADP+ by spectrofluorometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 196.11
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CCCC3)n2C)n(C)c1=O
InChIKey: BBMNPXACGURNQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.34, ALogP 0.54, HBA 7, HBD 0, PSA 71.05, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(OCCCc3ccccc3)n2C)n(C)c1=O
InChIKey: AUBFXQRKTWFZBH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 24270 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.37, ALogP 0.98, HBA 7, HBD 0, PSA 71.05, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: JCVDCQUBUORXOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: RZISBMGQTVZYRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.21, ALogP 1.31, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CC=CCC3)n2C)n(C)c1=O
InChIKey: LSFNRECFUWLSQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 304.35, ALogP 0.71, HBA 7, HBD 0, PSA 71.05, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CCCCC3)n2C)n(C)c1=O
InChIKey: BBNKAUMJPWKIPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 306.37, ALogP 0.93, HBA 7, HBD 0, PSA 71.05, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccccc3)n2C)n(C)c1=O
InChIKey: QLZYGYDYCYXHIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 77120 nM (pChEMBL 4.110000133514404)
Descriptors: MW 330.34, ALogP 0.43, HBA 8, HBD 0, PSA 80.28, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOCc3ccccc3)n2C)n(C)c1=O
InChIKey: DGRYDLBMVMQPGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 344.37, ALogP 0.57, HBA 8, HBD 0, PSA 80.28, QED 0.61
Compound (SMILES): CC(C)CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: SZLOOMJZVZHPSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.38, ALogP 1.18, HBA 7, HBD 0, PSA 71.05, QED 0.75
Compound (SMILES): CC(C)CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: AVUUYGRJEZCAIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 280.33, ALogP 0.4, HBA 7, HBD 0, PSA 71.05, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: XPLFQPMQLCSNFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 364.79, ALogP 1.08, HBA 8, HBD 0, PSA 80.28, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: AAFQEIUAVWYQTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 409.24, ALogP 1.19, HBA 8, HBD 0, PSA 80.28, QED 0.59
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)NCc2ccccc2)c1-3
InChIKey: KLYJLIQACDTALL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 412.53, ALogP 5.51, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)NCc2ccccc2)c1-3
InChIKey: KLYJLIQACDTALL-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.53, ALogP 5.51, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCCC2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-JFGZAKSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): CC(C)(C)[Si](OC[C@@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1)(c1ccccc1)c1ccccc1
InChIKey: IHZUQZWWKIYBME-WMZHIEFXSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase I117A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.6
Compound (SMILES): O=c1ccn([C@H]2C=C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: FNGKTILOSNGWLS-AZGAKELHSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase I117A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.51, ALogP 4, HBA 5, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): CCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1OC
InChIKey: PSUFQBRCUSJTDO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-sauvagine from rat CRF-1 receptor expressed in rat cortical membrane after 2 hrs by scintillation counting
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 399.41, ALogP 4.97, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NCCOCCOCCOCCOCCOCCOC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OQMZFBQXIDIBPR-RZYDYOCSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1 receptor isolated from human tumor tissues
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 1538.74
Compound (SMILES): CCN(CC)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC2CCCCC2)c2ccccc21
InChIKey: MUEYPSOUIYJFDW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 505.66, ALogP 4.48, HBA 4, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)CC(=O)NC(=O)[C@H](C(C)C)N3C
InChIKey: SRQGZDMVZJYLRF-DOEKTCAHSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]PDBu binding to PKCgamma-C1A domain peptide
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 435.61, ALogP 4.98, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(F)cc3)CC2)CC1
InChIKey: ANLGSZHSYWTWCO-WXFUMESZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.03, ALogP 4.23, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CC(O)CCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
InChIKey: NGTVHCHZVOPQMS-JANGERMGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 423.34, ALogP 3.15, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCC(O)C1
InChIKey: KHPINRRVXGWDQG-XVAXZDLZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.38, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCCC1O
InChIKey: CGKHAKNUNHIBMG-NYLDSWQDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.38, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3OC(F)(F)F)nc1-2
InChIKey: WZZWJWWPQJVGAJ-HHHXNRCGSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 716.81, ALogP 6.7, HBA 9, HBD 2, PSA 117.51, QED 0.19
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3OC)nc1-2
InChIKey: LTKUHPWNVCRTSA-NDEPHWFRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 662.84, ALogP 5.81, HBA 9, HBD 2, PSA 117.51, QED 0.22
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3OC(F)(F)F)nc1-2
InChIKey: WZZWJWWPQJVGAJ-MHZLTWQESA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 716.81, ALogP 6.7, HBA 9, HBD 2, PSA 117.51, QED 0.19
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)nc1-2
InChIKey: COJCXGYVLBGQIH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 636.8, ALogP 5.27, HBA 9, HBD 2, PSA 117.51, QED 0.26
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: MWTWLPODPMOIIN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 690.77, ALogP 6.16, HBA 9, HBD 2, PSA 117.51, QED 0.21
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3OC)nc1-2
InChIKey: JRZGFHZNTXYGPL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 622.77, ALogP 4.88, HBA 9, HBD 2, PSA 117.51, QED 0.29
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: LTJCDVIZSPUSDR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 676.74, ALogP 5.77, HBA 9, HBD 2, PSA 117.51, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)cc2)CC1
InChIKey: RRKKHABFIOHAOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: JEEFQVVXVXIPDE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 564.62, ALogP 5.55, HBA 8, HBD 2, PSA 100.86, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of p38-gamma
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: TWLIQGHEQROHMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)n[nH]3)cc2)CC1
InChIKey: ZOTXBRHWIDKKFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 551.07, ALogP 4.54, HBA 6, HBD 3, PSA 110.43, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccc(Cl)cc5)c4)n[nH]3)cc2)CC1
InChIKey: KYVGWYPQEYQEBJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 551.07, ALogP 4.54, HBA 6, HBD 3, PSA 110.43, QED 0.31
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)c1
InChIKey: JWZRVKDTKFYYDV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.65, ALogP 4.19, HBA 6, HBD 3, PSA 110.43, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)cc1
InChIKey: VVCHAUHKIVIULZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.65, ALogP 4.19, HBA 6, HBD 3, PSA 110.43, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)cc1
InChIKey: FGVXLCXWOUOYDG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 546.65, ALogP 3.89, HBA 7, HBD 3, PSA 119.66, QED 0.31
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: SZOHDKHNBGVOTF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 468.58, ALogP 2.84, HBA 6, HBD 3, PSA 110.43, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: PNQKUBCEFGAMEO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.61, ALogP 3.23, HBA 6, HBD 3, PSA 110.43, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: MJESZWYCAZTPRJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.61, ALogP 3.23, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)c2)CC1
InChIKey: YEWDZQBQOJUCOS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1cccc(N2CCOCC2)c1
InChIKey: GEYPTNPRIORDBI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.58, ALogP 3.97, HBA 6, HBD 3, PSA 116.42, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(N2CCOCC2)cc1
InChIKey: KLFGEFWUMJCZNH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 503.58, ALogP 3.97, HBA 6, HBD 3, PSA 116.42, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(OCCN2CCCC2)cc1
InChIKey: FQXJVZZKZWSHEQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 531.64, ALogP 4.6, HBA 6, HBD 3, PSA 116.42, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(OCCN2CCOCC2)cc1
InChIKey: SCXJWIMTVIDIFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.64, ALogP 3.84, HBA 7, HBD 3, PSA 125.65, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(CN2CCOCC2)cc1
InChIKey: PTGDNBWLPMBSTB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 517.61, ALogP 3.96, HBA 6, HBD 3, PSA 116.42, QED 0.33
Compound (SMILES): Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: QWLOMYFDXCOOFH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.62, ALogP 3.47, HBA 8, HBD 3, PSA 119.14, QED 0.35
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XKXQWYYDHMYBIX-RKQHYHRCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.4, ALogP -2.14, HBA 11, HBD 2, PSA 186.62, QED 0.33
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: XKXQWYYDHMYBIX-MBJXGIAVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 426.4, ALogP -2.14, HBA 11, HBD 2, PSA 186.62, QED 0.33
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XKXQWYYDHMYBIX-PEBLQZBPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.4, ALogP -2.14, HBA 11, HBD 2, PSA 186.62, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](NS(N)(=O)=O)O[C@H](C)[C@H]1OC(C)=O
InChIKey: JFIRXDUJACLDQX-FSVXGXJESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 368.36, ALogP -1.68, HBA 9, HBD 2, PSA 160.32, QED 0.43
Compound (SMILES): NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: PZKYCVXHAFETAH-VFUOTHLCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 258.25, ALogP -4.42, HBA 7, HBD 6, PSA 162.34, QED 0.3
Compound (SMILES): NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PZKYCVXHAFETAH-FPRJBGLDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 258.25, ALogP -4.42, HBA 7, HBD 6, PSA 162.34, QED 0.3
Compound (SMILES): NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: PZKYCVXHAFETAH-RWOPYEJCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 258.25, ALogP -4.42, HBA 7, HBD 6, PSA 162.34, QED 0.3
Compound (SMILES): C[C@H]1O[C@@H](NS(N)(=O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: JRZLSPHVEFMWQW-RWOPYEJCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 242.25, ALogP -3.39, HBA 6, HBD 5, PSA 142.11, QED 0.34
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QDXNZJRRIRRKCU-KKOKHZNYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.36, ALogP -1.68, HBA 9, HBD 2, PSA 160.32, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDXNZJRRIRRKCU-DDHJBXDOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.36, ALogP -1.68, HBA 9, HBD 2, PSA 160.32, QED 0.41
Compound (SMILES): Cc1cccc2scc(Cn3c(=O)n(CCCC(=O)O)c4ccccc43)c12
InChIKey: WYBNXPWKJQJMLG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 380.47, ALogP 4.24, HBA 5, HBD 1, PSA 64.23, QED 0.54
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2=CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: VJBNYTFCTIYDMG-HOJAQTOUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 514.6, ALogP 2.2, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: WGVGLTXVMMTGKM-HOJAQTOUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 516.62, ALogP 2.28, HBA 7, HBD 2, PSA 138.68, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: KZCODYXMOKIMLT-GIVPXCGWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: ZXZJJTNSWFRIRU-HJNYFJLDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 544.67, ALogP 3.06, HBA 7, HBD 2, PSA 138.68, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: JOBQWEVUTRQKOK-SQNIBIBYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 490.58, ALogP 1.75, HBA 7, HBD 2, PSA 138.68, QED 0.57
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: LBCGIKORTZAZTM-SQNIBIBYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 504.61, ALogP 2.14, HBA 7, HBD 2, PSA 138.68, QED 0.59
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: GIQMZBQRQSROHM-AABGKKOBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: XRICMNUNFOJQLQ-HKBOAZHASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 544.67, ALogP 3.06, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@@H](CC2(C)CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: GIQMZBQRQSROHM-HSALFYBXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: XRICMNUNFOJQLQ-QHAWAJNXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 544.67, ALogP 3.06, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: ROFMAUJRSYVSKK-GIVPXCGWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.51
Compound (SMILES): CC1CCC(C[C@H](NC(=O)c2ccco2)C(=O)N[C@H]2CC[C@@H](C)N(S(=O)(=O)c3ccccn3)CC2=O)CC1
InChIKey: UWIUSTCLSVVZSO-WHVLVZFFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 544.67, ALogP 2.92, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCC(C)(C)CC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: BVIAUHFJTQDKSF-HJNYFJLDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 558.7, ALogP 3.31, HBA 7, HBD 2, PSA 138.68, QED 0.51
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: BFGMUSWYFUOFKU-HJNYFJLDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 549.69, ALogP 1.69, HBA 7, HBD 2, PSA 138.01, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: WYBFWCUCYMPPNV-FSSWDIPSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 563.72, ALogP 2.08, HBA 7, HBD 2, PSA 138.01, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC23CCC(CC2)C3(C)C)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: WTCANZGRFGLWSN-LUYDZRCASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 589.76, ALogP 2.33, HBA 7, HBD 2, PSA 138.01, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1C(=O)c1ccccn1
InChIKey: POPLFVJHDAWIDM-URVUXULASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 508.62, ALogP 3.51, HBA 6, HBD 2, PSA 121.61, QED 0.59