lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc4[nH]c(=O)cc(O)c4c3)c(Cl)[nH]2)CC1
InChIKey: NBMJTOOHXJGJNZ-RJOTYRNVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 663.53, ALogP 2.94, HBA 10, HBD 4, PSA 178.02, QED 0.18
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C)n2)C3=O)cn1
InChIKey: QXRBGILUBJULEB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C)ns2)C3=O)cn1
InChIKey: HHXRKDBADFMRBY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.55, ALogP 3.31, HBA 8, HBD 0, PSA 82.25, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C(F)(F)F)n2)C3=O)cn1
InChIKey: AHERSACVYXVWEK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.52, ALogP 4.02, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)F)no2)C3=O)cn1
InChIKey: KDOWJBVDWWLMPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 481.46, ALogP 3.47, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)(F)F)no2)C3=O)cn1
InChIKey: WANTWYYPVUJSRC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.45, ALogP 3.55, HBA 8, HBD 0, PSA 95.39, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)c4nc(C(F)(F)F)sc24)C3=O)cn1
InChIKey: YQSXKNVPEQLXJQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.47, ALogP 3.64, HBA 8, HBD 0, PSA 82.25, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(C)(C)C)C3=O)cn1
InChIKey: BXEZDVSASDYJPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.51, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.64
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C2CCC2)C3=O)cn1
InChIKey: NFCYCVSTJIQVSU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.5, ALogP 3.14, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C2CC(F)(F)C2)C3=O)cn1
InChIKey: HTPYICLKDABRCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.47, ALogP 3.53, HBA 6, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(C)(C)C(F)(F)F)C3=O)cn1
InChIKey: XNTCGZXHDJPICB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.47, ALogP 3.86, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@H](C)C(F)(F)F)C3=O)cn1
InChIKey: RGCLCQZLVUNQPT-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase overexpressed in CHO cells co-expressing wild type human APP assessed as inhibition of amyloid beta-42 production after 24 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.45, ALogP 3.68, HBA 6, HBD 0, PSA 69.36, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1
InChIKey: XZFBQMFLEPCQCW-JKSUJKDBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 492.47, ALogP 4.07, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: XTAFGJNJWKVLFD-HZMBPMFUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 415.37, ALogP 2.36, HBA 5, HBD 1, PSA 77.04, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2ccccc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: BKDQILJETGHUPY-KSSFIOAISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 385.41, ALogP 2.69, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2cccnc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: YVLOJPQHGWQZQS-LRDDRELGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 386.4, ALogP 2.09, HBA 4, HBD 2, PSA 88.32, QED 0.85
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2nccnc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: IYILRUONGQGIJU-NHYWBVRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.39, ALogP 1.48, HBA 5, HBD 2, PSA 101.21, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2cc(F)ccc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: HAYZVQTVIDVNHD-KSSFIOAISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 403.4, ALogP 2.83, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): COc1ccc2c(c1)NC(=O)CN(C(=O)C[C@H](N)[C@H]1CCc3cc(F)c(F)cc31)C2
InChIKey: DRVZRKLYODOEHC-KXBFYZLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.44, ALogP 2.7, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: CUEWKJJLIOZALC-KSSFIOAISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.41, ALogP 3.71, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2cc(Br)ccc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: HTKVYVWXEYGALW-KSSFIOAISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 464.31, ALogP 3.46, HBA 3, HBD 2, PSA 75.43, QED 0.73
Compound (SMILES): N#Cc1ccc2c(c1)NC(=O)CN(C(=O)C[C@H](N)[C@H]1CCc3cc(F)c(F)cc31)C2
InChIKey: NFLIKBCALRQUMO-KXBFYZLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 410.42, ALogP 2.56, HBA 4, HBD 2, PSA 99.22, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2cc(F)c(F)cc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: ZLZAMBGZDXFNOU-SGTLLEGYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.39, ALogP 2.97, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)N1CCNc2ccccc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: PFSCRFQAQDUNKS-KXBFYZLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.43, ALogP 3.17, HBA 3, HBD 2, PSA 58.36, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)N1CCNc2cc(F)ccc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: QTEHQGWBQMKLLZ-KXBFYZLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 389.42, ALogP 3.31, HBA 3, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): N[C@@H](CC(=O)N1CCNc2cc(C(F)(F)F)ccc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: CEWZVUVMVNRREY-KXBFYZLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.43, ALogP 4.19, HBA 3, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): CN1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccccc21
InChIKey: XXSRKEYKCVAYLV-KXBFYZLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.44, ALogP 2.72, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): CN1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccc(F)cc21
InChIKey: GWDULQIZASXREQ-KXBFYZLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 417.43, ALogP 2.86, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CCN1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccccc21
InChIKey: GQEFLKWZQIVCBM-JXFKEZNVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 413.47, ALogP 3.11, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CC(C)N1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccccc21
InChIKey: GHUJARGOXNFXFC-UWJYYQICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 427.5, ALogP 3.5, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): CCOC(=O)CN1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccccc21
InChIKey: QGFUSLWPORKCNF-UWJYYQICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 extracted from human Caco2 cells using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 471.5, ALogP 2.65, HBA 5, HBD 1, PSA 92.94, QED 0.65
Compound (SMILES): N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Cc3ccc(Cl)cc3)c2)nc1
InChIKey: LWNNTRCKRGYSNZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) by Flour-de-Lys fluorescent biochemical assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 411.87, ALogP 3.83, HBA 5, HBD 1, PSA 99.92, QED 0.69
Compound (SMILES): COc1ccc(CS(=O)(=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIKey: AHWXFRWRNRQFHA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) by Flour-de-Lys fluorescent biochemical assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 406.46, ALogP 3.79, HBA 5, HBD 1, PSA 96.26, QED 0.67
Compound (SMILES): N#Cc1ccc(NC(=O)c2cccc(SCc3ccc(Cl)cc3)c2)cc1
InChIKey: DVWYGMBKEOPMLE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) by Flour-de-Lys fluorescent biochemical assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 378.88, ALogP 5.76, HBA 3, HBD 1, PSA 52.89, QED 0.57
Compound (SMILES): C[S+]([O-])c1ccc(NC(=O)c2cccc(SCc3ccc(Cl)cc3)c2)cc1
InChIKey: PJIWKURXWHPAMD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) by Flour-de-Lys fluorescent biochemical assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 415.97, ALogP 5.62, HBA 3, HBD 1, PSA 52.16, QED 0.42
Compound (SMILES): CSc1ccc(CSc2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIKey: AQTFYIZFSUADOP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) by Flour-de-Lys fluorescent biochemical assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.53, ALogP 5.82, HBA 4, HBD 1, PSA 52.89, QED 0.54
Compound (SMILES): N#Cc1ccc(NC(=O)c2cccc([S+]([O-])Cc3ccc(Cl)cc3)c2)cc1
InChIKey: DSULBWJKHOSLAY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) by Flour-de-Lys fluorescent biochemical assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.88, ALogP 4.77, HBA 3, HBD 1, PSA 75.95, QED 0.63
Compound (SMILES): COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)C(C)C)cc2c1)C(C)C
InChIKey: ZMBFQBHJEAKRBS-CXNSMIOJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Dimerziation inhibition of HIV1 wild type protease using fluorogenic substrate DABCYL- -abu-SQNYPIVQ-EDANS at pH 4.7 by fluorimetric assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 941.05, ALogP 4.3, HBA 12, HBD 8, PSA 269.72, QED 0.04
Compound (SMILES): COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)CCCOc1ccc2cc(NCC3COC(C)(C)O3)c(OCCCC(=O)N[C@H](C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)C(C)C)cc2c1)C(C)C
InChIKey: VVHQQGOWTYZSET-LMYWVELGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Dimerziation inhibition of HIV1 wild type protease using fluorogenic substrate DABCYL- -abu-SQNYPIVQ-EDANS at pH 4.7 by fluorimetric assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1070.21
Compound (SMILES): COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)CCCOc1ccc2cc(NCC(O)CO)c(OCCCC(=O)N[C@H](C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)C(C)C)cc2c1)C(C)C
InChIKey: ZBWUPCOYQKVWSL-DKTUXVJESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Dimerziation inhibition of HIV1 wild type protease using fluorogenic substrate DABCYL- -abu-SQNYPIVQ-EDANS at pH 4.7 by fluorimetric assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1030.15
Compound (SMILES): COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)CCCOc1ccc2cc(N)c(OCCCC(=O)N[C@H](C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)C(C)C)cc2c1)C(C)C
InChIKey: WOJHWCIDKUGMDY-CXNSMIOJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Dimerziation inhibition of HIV1 wild type protease using fluorogenic substrate DABCYL- -abu-SQNYPIVQ-EDANS at pH 4.7 by fluorimetric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 956.07, ALogP 3.88, HBA 13, HBD 9, PSA 295.74, QED 0.03
Compound (SMILES): COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@H](CCCCNC(=O)CCCOc1ccc2ccc(OCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1)NC(=O)OC(C)(C)C
InChIKey: DNQYKVKDLQOBDP-CRKOEVGVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Dimerziation inhibition of HIV1 wild type protease using fluorogenic substrate DABCYL- -abu-SQNYPIVQ-EDANS at pH 4.7 by fluorimetric assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1199.37
Compound (SMILES): COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@H](CCCCNC(=O)CCCOc1ccc2cc(NCC3COC(C)(C)O3)c(OCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1)NC(=O)OC(C)(C)C
InChIKey: YMQQYISZGACGFU-QOOOVBSSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Dimerziation inhibition of HIV1 wild type protease using fluorogenic substrate DABCYL- -abu-SQNYPIVQ-EDANS at pH 4.7 by fluorimetric assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1328.53
Compound (SMILES): COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@H](CCCCNC(=O)CCCOc1ccc2cc(NCC(O)CO)c(OCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1)NC(=O)OC(C)(C)C
InChIKey: WUCMHIPTXBXFAK-OAZDBSFNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Dimerziation inhibition of HIV1 wild type protease using fluorogenic substrate DABCYL- -abu-SQNYPIVQ-EDANS at pH 4.7 by fluorimetric assay
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1288.46
Compound (SMILES): COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@H](CCCCNC(=O)CCCOc1ccc2cc(N)c(OCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1)NC(=O)OC(C)(C)C
InChIKey: JZCXVDDADUQJLK-MVRBIKRMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Dimerziation inhibition of HIV1 wild type protease using fluorogenic substrate DABCYL- -abu-SQNYPIVQ-EDANS at pH 4.7 by fluorimetric assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1214.38
Compound (SMILES): COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@H](CCCCNC(=O)CCCOc1ccc2cc(CN)c(OCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1)NC(=O)OC(C)(C)C
InChIKey: WSORJMWGPKREIK-CRKOEVGVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Dimerziation inhibition of HIV1 wild type protease using fluorogenic substrate DABCYL- -abu-SQNYPIVQ-EDANS at pH 4.7 by fluorimetric assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1228.41
Compound (SMILES): COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@H](CCCCNC(=O)CCCOc1ccc2cc(CNC(=N)N)c(OCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1)NC(=O)OC(C)(C)C
InChIKey: GDALEVPDSVRTRQ-CRKOEVGVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Competitive inhibition of HIV1 protease using fluorogenic substrate DABCYL- -abu-SQNYPIVQ-EDANS assessed as dissociation for dimer-inhibitor complex at pH 4.7 by fluorimetric assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1270.45
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)NO
InChIKey: NPIMGGGDZYRROS-SJCJKPOMSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 380.44, ALogP 2.69, HBA 4, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(C)=O)cc2)cc1)C(=O)NO
InChIKey: MNPCSAHHKRLCHZ-DJJJIMSYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.5, ALogP 2.51, HBA 5, HBD 4, PSA 124.6, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)NO
InChIKey: LQUXBXUCIVSHCG-UGSOOPFHSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.48, ALogP 2.56, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: WEDDRXYPCNYIIS-GUYCJALGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 27690 nM (pChEMBL 4.559999942779541)
Descriptors: MW 362.45, ALogP 2.55, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1cccc(-c2ccc(Cl)cc2)c1)C(=O)NO
InChIKey: NDLSXKFXYYCFEY-SJCJKPOMSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 396.9, ALogP 3.21, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NO
InChIKey: FRXJTOPTICISCT-ZANVPECISA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 20750 nM (pChEMBL 4.679999828338623)
Descriptors: MW 344.39, ALogP 0.66, HBA 6, HBD 3, PSA 113.96, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NO
InChIKey: UJWJTFQPOVLFPO-ONGXEEELSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.35, ALogP 0.88, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO
InChIKey: LOFSKKXVEAIYRR-YVEFUNNKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 396.9, ALogP 3.21, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO
InChIKey: LOFSKKXVEAIYRR-PXAZEXFGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 41790 nM (pChEMBL 4.380000114440918)
Descriptors: MW 396.9, ALogP 3.21, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO
InChIKey: LOFSKKXVEAIYRR-SJKOYZFVSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.9, ALogP 3.21, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC(C)C[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO
InChIKey: STNULZSXEPGCMT-QGZVFWFLSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 25870 nM (pChEMBL 4.590000152587891)
Descriptors: MW 396.9, ALogP 3.21, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO
InChIKey: STNULZSXEPGCMT-KRWDZBQOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 24760 nM (pChEMBL 4.610000133514404)
Descriptors: MW 396.9, ALogP 3.21, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO
InChIKey: LLEDZZMHDHCAAM-INIZCTEOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 38160 nM (pChEMBL 4.420000076293945)
Descriptors: MW 382.87, ALogP 2.82, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(NO)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IITGFQBODXYGDQ-FQEVSTJZSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.91, ALogP 3.4, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): O=C(NO)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: KXJJBKBLFNKUBL-INIZCTEOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.85, ALogP 2.67, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: BEZMOUFBONCDGZ-SJCJKPOMSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.88, ALogP 3.78, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(N)=O
InChIKey: NWZAGTAHLNMMLO-SJCJKPOMSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.9, ALogP 3.19, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO
InChIKey: LOFSKKXVEAIYRR-SJCJKPOMSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 10090 nM (pChEMBL 5)
Descriptors: MW 396.9, ALogP 3.21, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1)C(=O)NO
InChIKey: VRENBLQTQOXDJG-KSSFIOAISA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.48, ALogP 2.86, HBA 4, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)c1cccc(-c2ccc(Cl)cc2)c1)C(=O)NO
InChIKey: NDLSXKFXYYCFEY-SJKOYZFVSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.9, ALogP 3.21, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2ccccc2Cl)ccc1C(=O)O
InChIKey: RSUGLXSJNJMLNB-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 423.96, ALogP 5.81, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2cccc(Cl)c2)ccc1C(=O)O
InChIKey: ZXIRVLBWOLVGON-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 423.96, ALogP 5.81, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2ccc(Cl)cc2)ccc1C(=O)O
InChIKey: VXFRYIJDTNBDRW-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 423.96, ALogP 5.81, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2ccc(CCCC)cc2)ccc1C(=O)O
InChIKey: ZYESAMWVUHXYIF-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.63, ALogP 6.5, HBA 3, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2ccccc2-c2ccccc2)ccc1C(=O)O
InChIKey: NPHYTEZAZVNRDE-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 465.62, ALogP 6.82, HBA 3, HBD 2, PSA 83.47, QED 0.29
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2ccc(-c3ccccc3)cc2)ccc1C(=O)O
InChIKey: GJLAHPKEAUPTON-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 465.62, ALogP 6.82, HBA 3, HBD 2, PSA 83.47, QED 0.29
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2ccccc2OC)ccc1C(=O)O
InChIKey: KAZWQGRKSTZUMQ-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 419.54, ALogP 5.16, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2ccc(OC)cc2)ccc1C(=O)O
InChIKey: OBEBETCDOSUSQO-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 419.54, ALogP 5.16, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2ccccc2F)ccc1C(=O)O
InChIKey: NJGXJBSKWASRPE-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 407.51, ALogP 5.29, HBA 3, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2cccc(F)c2)ccc1C(=O)O
InChIKey: NQFCORWYHGMNLZ-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 407.51, ALogP 5.29, HBA 3, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2ccccc2O)ccc1C(=O)O
InChIKey: DYMQNQCWTHASGB-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 405.52, ALogP 4.86, HBA 4, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(-c2ccc(O)cc2)ccc1C(=O)O
InChIKey: XVMMJAZEZUWBEF-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 405.52, ALogP 4.86, HBA 4, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccccc2Cl)cc1C(=O)O
InChIKey: YDYLJCKXUMPDBJ-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 423.96, ALogP 5.81, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2cccc(Cl)c2)cc1C(=O)O
InChIKey: AHHSQDHCFGYPOW-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.96, ALogP 5.81, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1C(=O)O
InChIKey: BVFBKNJTLSEKER-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 423.96, ALogP 5.81, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccc(CCCC)cc2)cc1C(=O)O
InChIKey: AENLMFOXDQWSOE-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.63, ALogP 6.5, HBA 3, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): CNc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: ZJSFQMSPBVEYSL-MXWKQRLJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.3, ALogP -0.33, HBA 7, HBD 4, PSA 103.43, QED 0.57
Compound (SMILES): OCC1=C[C@@H](n2ccc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DOQJEVXSULBQIW-BBBLOLIVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.25, ALogP -0.67, HBA 7, HBD 4, PSA 111.63, QED 0.53
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O
InChIKey: MQYLAQUCIFJPEH-BBBLOLIVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.26, ALogP -0.49, HBA 7, HBD 4, PSA 117.42, QED 0.59
Compound (SMILES): CNc1ncnc2c1ccn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O
InChIKey: VSFVETUARRCRFM-MXWKQRLJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.29, ALogP -0.03, HBA 7, HBD 4, PSA 103.43, QED 0.63
Compound (SMILES): OCC1=C(F)[C@@H](n2ccc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XHBKVRZPSZFDIX-BBBLOLIVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP -0.37, HBA 7, HBD 4, PSA 111.63, QED 0.6
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O
InChIKey: GPFUAJAVHZVMCR-MXWKQRLJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.3, ALogP -0.4, HBA 7, HBD 4, PSA 117.42, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CCO)[C@@H](O)[C@H]1O
InChIKey: QEXZQCBJBLNADX-BBBLOLIVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 295.27, ALogP -0.71, HBA 8, HBD 4, PSA 130.31, QED 0.59
Compound (SMILES): NCCOc1ccc(Cc2ccc(N)cc2)cc1
InChIKey: BAPSVLRSTQCAHQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells coexpressing cAMP BRET biosensor assessed as induction of CAMP production after 20 mins by bioluminescence resonance energy transfer assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 242.32, ALogP 2.2, HBA 3, HBD 2, PSA 61.27, QED 0.79
Compound (SMILES): Cc1cc(OCCN)ccc1Cc1ccc(N)cc1
InChIKey: DKKXITDVHTUHMM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells coexpressing cAMP BRET biosensor assessed as induction of CAMP production after 20 mins by bioluminescence resonance energy transfer assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 256.35, ALogP 2.51, HBA 3, HBD 2, PSA 61.27, QED 0.81
Compound (SMILES): NCCc1ccc(Cc2ccc(N)cc2)cc1
InChIKey: SNTRPZRSCSVHGO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells coexpressing cAMP BRET biosensor assessed as induction of CAMP production after 20 mins by bioluminescence resonance energy transfer assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 226.32, ALogP 2.36, HBA 2, HBD 2, PSA 52.04, QED 0.79
Compound (SMILES): NCCOc1ccc(Cc2ccc(O)cc2)cc1
InChIKey: LRIDZOOCYXCOKE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells coexpressing cAMP BRET biosensor assessed as induction of CAMP production after 20 mins by bioluminescence resonance energy transfer assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 243.31, ALogP 2.32, HBA 3, HBD 2, PSA 55.48, QED 0.85
Compound (SMILES): C#CCNC(=O)Cc1c[nH]c2ccc(OC)cc12
InChIKey: WTNNMLDACNCSLE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 242.28, ALogP 1.47, HBA 2, HBD 2, PSA 54.12, QED 0.8
Compound (SMILES): C#CCNC(=O)CCc1c[nH]c2ccc(OC)cc12
InChIKey: LVHAYRSOCMMKEC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 256.3, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.8
Compound (SMILES): C=CCNC(=O)Cc1c[nH]c2ccc(OC)cc12
InChIKey: BRKWQBQNZRMYKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 244.29, ALogP 2.02, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): C=CCNC(=O)CCc1c[nH]c2ccc(OC)cc12
InChIKey: JXBBKUQHMIWSST-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 258.32, ALogP 2.41, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(Cc3ncc(C)o3)c2c1
InChIKey: IMPJQMQNCUKICE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 242.28, ALogP 3.06, HBA 3, HBD 1, PSA 51.05, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCc3ncc(C)o3)c2c1
InChIKey: ASCRDPDMLVIBCT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 256.3, ALogP 3.26, HBA 3, HBD 1, PSA 51.05, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(Cc3nc(C)no3)c2c1
InChIKey: GMAGWXCHEKSNFJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 243.27, ALogP 2.46, HBA 4, HBD 1, PSA 63.94, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCc3nc(C)no3)c2c1
InChIKey: PDRDTJNNGYRHOQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.29, ALogP 2.65, HBA 4, HBD 1, PSA 63.94, QED 0.78