lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: NTYSSIDCUNJPJL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.55, ALogP 1.54, HBA 9, HBD 1, PSA 94.16, QED 0.44
Compound (SMILES): CCOc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O
InChIKey: JWPMSOATDHFFLB-RHSMWYFYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Activation of eNOS in BCAEC assessed as increase in nitric oxide level after 10 mins by fluorometric analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 318.33, ALogP 2.24, HBA 6, HBD 4, PSA 99.38, QED 0.69
Compound (SMILES): CN1C(=O)[C@@H](O)N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc21
InChIKey: VAYFPVNIXNPVGX-OAQYLSRUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 391.43, ALogP 1.85, HBA 5, HBD 3, PSA 102.23, QED 0.32
Compound (SMILES): CN1C(=O)[C@H](O)N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc21
InChIKey: VAYFPVNIXNPVGX-NRFANRHFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 391.43, ALogP 1.85, HBA 5, HBD 3, PSA 102.23, QED 0.32
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(C#CCCC(=O)NO)ccc21
InChIKey: XPOXSSWYTUEULK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.4, ALogP 2.14, HBA 4, HBD 2, PSA 82, QED 0.5
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(C#CCCCCC(=O)NO)ccc21
InChIKey: FXRQXSOJXFXFKW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 389.46, ALogP 2.92, HBA 4, HBD 2, PSA 82, QED 0.36
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(C#C/C=C/C(=O)NO)ccc21
InChIKey: HRABXMKDRVKZIZ-UXBLZVDNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.39, ALogP 1.91, HBA 4, HBD 2, PSA 82, QED 0.37
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc2NC1=O
InChIKey: ZEZRNDUSXIQAAE-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His-tagged human recombinant HDAC1 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 375.43, ALogP 2.89, HBA 4, HBD 3, PSA 90.79, QED 0.33
Compound (SMILES): O=C(CCCCCCC(=O)N1CCN=C(c2ccccc2)c2ccccc21)NO
InChIKey: NHGNWJXVKSKUTQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 393.49, ALogP 3.72, HBA 4, HBD 2, PSA 82, QED 0.41
Compound (SMILES): CN1C(=O)[C@H](NC(=O)CCCCCCC(=O)NO)N=C(c2ccccc2)c2ccccc21
InChIKey: PGWVWMQPVNCSBB-HSZRJFAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 436.51, ALogP 2.79, HBA 5, HBD 3, PSA 111.1, QED 0.32
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)CCCCCCC(=O)NO)N=C(c2ccccc2)c2ccccc21
InChIKey: PGWVWMQPVNCSBB-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His-tagged human recombinant HDAC1 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.51, ALogP 2.79, HBA 5, HBD 3, PSA 111.1, QED 0.32
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1
InChIKey: MKYGOBOLRVMHFB-JXAWBTAJSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 482.52, ALogP 3.22, HBA 9, HBD 2, PSA 128.74, QED 0.47
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: KKTFRROIUIAWLB-JXAWBTAJSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 512.54, ALogP 3.23, HBA 10, HBD 2, PSA 137.97, QED 0.41
Compound (SMILES): O=c1c(C2Nc3ccccc3S(=O)(=O)N2)coc2ccccc12
InChIKey: YOBSLJXUEIUCHT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 328.35, ALogP 2.2, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): O=c1c(C2Nc3ccccc3S(=O)(=O)N2)coc2ccc(F)cc12
InChIKey: AYKFLTDUIZGVBD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 346.34, ALogP 2.33, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): O=c1c(C2Nc3ccccc3S(=O)(=O)N2)coc2ccc(Br)cc12
InChIKey: HIXBINVVCDSEHM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.25, ALogP 2.96, HBA 5, HBD 2, PSA 88.41, QED 0.65
Compound (SMILES): CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: ZNXCDQRTVIERBN-FMIVXFBMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 532.21, ALogP 3.79, HBA 6, HBD 2, PSA 107.72, QED 0.57
Compound (SMILES): CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: ZLJRMTWDBIMQHS-NTCAYCPXSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 402.47, ALogP 2.83, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): CCOC1Oc2ccc(F)cc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIKey: RELBGLXFYGLGMJ-BOPFTXTBSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 490.54, ALogP 3.72, HBA 9, HBD 2, PSA 119.51, QED 0.48
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIKey: APIHEIVEMHVHFH-ATVHPVEESA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 472.55, ALogP 3.58, HBA 9, HBD 2, PSA 119.51, QED 0.5
Compound (SMILES): CCOC1Oc2ccc(Br)cc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: XFKPSRXSSBKPHQ-RGEXLXHISA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 530.4, ALogP 4.58, HBA 7, HBD 2, PSA 106.62, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccoc2)c2cc(-c3csc4cnccc34)oc12
InChIKey: DNUSNALEWBPUMU-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 333.37, ALogP 4.95, HBA 6, HBD 1, PSA 78.08, QED 0.49
Compound (SMILES): Cc1ccc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)o1
InChIKey: ADYBSGCDEXSWMS-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.4, ALogP 5.26, HBA 6, HBD 1, PSA 78.08, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccsc2)c2cc(-c3csc4cnccc34)oc12
InChIKey: HASWSCWRIWXJMP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 349.44, ALogP 5.42, HBA 6, HBD 1, PSA 64.94, QED 0.46
Compound (SMILES): Cc1ccc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)s1
InChIKey: XEKAHYAPDGCRMP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.47, ALogP 5.72, HBA 6, HBD 1, PSA 64.94, QED 0.44
Compound (SMILES): Nc1ncc(-c2cscn2)c2cc(-c3csc4cnccc34)oc12
InChIKey: ZSKVIBRAZAUMMI-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.43, ALogP 4.81, HBA 7, HBD 1, PSA 77.83, QED 0.49
Compound (SMILES): Cc1ncc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)s1
InChIKey: FJPOGNAHCZFDQR-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.46, ALogP 5.12, HBA 7, HBD 1, PSA 77.83, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccccc2)c2cc(-c3csc4cnccc34)oc12
InChIKey: OOMMACURFJNITG-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 343.41, ALogP 5.35, HBA 5, HBD 1, PSA 64.94, QED 0.47
Compound (SMILES): Nc1ncc(-c2cccnc2)c2cc(-c3csc4cnccc34)oc12
InChIKey: QQHCHBYMQNWBLD-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 344.4, ALogP 4.75, HBA 6, HBD 1, PSA 77.83, QED 0.5
Compound (SMILES): Nc1ncc(C2=CCNCC2)c2cc(-c3csc4cnccc34)oc12
InChIKey: WMVBAGJBDHQPMK-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 348.43, ALogP 4.06, HBA 6, HBD 2, PSA 76.97, QED 0.57
Compound (SMILES): COCC#Cc1cnc(N)c2oc(-c3csc4cnccc34)cc12
InChIKey: QNPWWHYUEAZALR-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.39, ALogP 3.68, HBA 6, HBD 1, PSA 74.17, QED 0.57
Compound (SMILES): Cc1nn(C)cc1-c1cnc(N)c2oc(-c3csc4cnccc34)cc12
InChIKey: ZFWMKNDHIGULFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation overexpressed in VEGF-stimulated human HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.43, ALogP 4.4, HBA 7, HBD 1, PSA 82.76, QED 0.5
Compound (SMILES): Cc1c(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)cnn1C
InChIKey: OKOXWCCKGYHZDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation overexpressed in VEGF-stimulated human HEK293 cells
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.43, ALogP 4.4, HBA 7, HBD 1, PSA 82.76, QED 0.5
Compound (SMILES): Cc1nn(C)c(C)c1-c1cnc(N)c2oc(-c3csc4cnccc34)cc12
InChIKey: KQRHOCBFNKSFDP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 375.46, ALogP 4.7, HBA 7, HBD 1, PSA 82.76, QED 0.48
Compound (SMILES): COc1nn(C)cc1-c1cnc(N)c2oc(-c3csc4cnccc34)cc12
InChIKey: ZINYHYQBLSXMQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation overexpressed in VEGF-stimulated human HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.43, ALogP 4.1, HBA 8, HBD 1, PSA 91.99, QED 0.51
Compound (SMILES): Cn1cc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)c(C#N)n1
InChIKey: TULIQLJVECRCBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.41, ALogP 3.96, HBA 8, HBD 1, PSA 106.55, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCN(C)c2ccc(CC(C)(C)C)cc21
InChIKey: KDTHVKZRTLUNNC-KYPHJKQUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 473.61, ALogP 4.13, HBA 4, HBD 3, PSA 64.6, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)C)cc21
InChIKey: KMIKROBPWQWAAP-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.57, ALogP 4.07, HBA 4, HBD 3, PSA 70.59, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1COCc2ccc(CC(C)(C)C)cc21
InChIKey: FTIFMHQQCSHWDV-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 460.57, ALogP 3.82, HBA 4, HBD 3, PSA 70.59, QED 0.56
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)C2
InChIKey: HFBVMNSSVFDMGQ-RJGXRXQPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measured after 110 mins by fluorescence polarization assay
Measurement: IC50 = 2844 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.55, ALogP 2.19, HBA 5, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CS(=O)(=O)Cc2ccc(C(C)C)cc21
InChIKey: XRENFHHASDWBRE-KMDXXIMOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measured after 110 mins by fluorescence polarization assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 480.58, ALogP 2.76, HBA 5, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CS(=O)(=O)Cc2ccc(CC(C)(C)C)cc21
InChIKey: GMIDFJZBTOIIDU-CCDWMCETSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measured after 110 mins by fluorescence polarization assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 508.63, ALogP 3.22, HBA 5, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)F)cc21
InChIKey: LYACXQSVKXTNBQ-RJGXRXQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 464.53, ALogP 3.78, HBA 4, HBD 3, PSA 70.59, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(F)F)cc21
InChIKey: DQZQSPPSHIXESI-FDFHNCONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 468.49, ALogP 3.68, HBA 4, HBD 3, PSA 70.59, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)C#N)cc21
InChIKey: DNLMGEWSHYRTDB-KMDXXIMOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measured after 110 mins by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.55, ALogP 3.58, HBA 5, HBD 3, PSA 94.38, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)C(F)F)cc21
InChIKey: QCQHEXKLWARFGW-RJGXRXQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 496.55, ALogP 4.32, HBA 4, HBD 3, PSA 70.59, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(OC(C)C)cc21
InChIKey: USVZZTXBOZNNSA-RJGXRXQPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measured after 110 mins by fluorescence polarization assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.51, ALogP 3.27, HBA 5, HBD 3, PSA 79.82, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(OC3CCCC3)cc21
InChIKey: MDGZVTRKIAUVJZ-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.55, ALogP 3.81, HBA 5, HBD 3, PSA 79.82, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(OC3CCCO3)cc21
InChIKey: XDRYMCZEGOPGHQ-JNHLRNPSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 476.52, ALogP 3, HBA 6, HBD 3, PSA 89.05, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(OC3CCOC3)cc21
InChIKey: IAAHLOVZZNRUJD-QJPLJVLVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 476.52, ALogP 2.65, HBA 6, HBD 3, PSA 89.05, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(C)C)cc21
InChIKey: MXKXMKXZLHHCCY-CCDWMCETSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measured after 110 mins by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.62, ALogP 4.85, HBA 4, HBD 3, PSA 70.59, QED 0.5
Compound (SMILES): CCC[C@@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1
InChIKey: GGDJHNWKACMLOC-MHTMXISKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 516.67, ALogP 5.63, HBA 4, HBD 3, PSA 70.59, QED 0.38
Compound (SMILES): CCC[C@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1
InChIKey: GGDJHNWKACMLOC-NVIJWRNBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.67, ALogP 5.63, HBA 4, HBD 3, PSA 70.59, QED 0.38
Compound (SMILES): COC[C@@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1
InChIKey: IMCAMSICSFMGPT-QPPCPWFDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 518.65, ALogP 4.48, HBA 5, HBD 3, PSA 79.82, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(COC2)Oc2ccc(CC(C)(C)C)cc21
InChIKey: QHYDRWXXOVHLSJ-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 27105 nM (pChEMBL 4.570000171661377)
Descriptors: MW 502.6, ALogP 3.84, HBA 5, HBD 3, PSA 79.82, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CC2)Oc2ccc(CC(C)(C)C)cc21
InChIKey: SWJXWKMGTGGMOC-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 486.6, ALogP 4.61, HBA 4, HBD 3, PSA 70.59, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(F)F)cc21
InChIKey: NRJKMGNHNLAJCS-RJGXRXQPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measured after 110 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.55, ALogP 4.46, HBA 4, HBD 3, PSA 70.59, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(C)C#N)cc21
InChIKey: BNIMFNDOLMOXBL-CCDWMCETSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measured after 110 mins by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.6, ALogP 4.36, HBA 5, HBD 3, PSA 94.38, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(OC(F)(F)F)cc21
InChIKey: SDSJRGFOKOIIEZ-PCCBWWKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 502.48, ALogP 4.16, HBA 5, HBD 3, PSA 79.82, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(OC(C)(C)C)cc21
InChIKey: KCCBOBQOQSMRCD-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.59, ALogP 4.44, HBA 5, HBD 3, PSA 79.82, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)(C)C)cc21
InChIKey: MQTCYFXKTJSLST-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 458.59, ALogP 4.63, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(Cc3ccccc3)cc21
InChIKey: SJRWKADIBQLHDB-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 4705 nM (pChEMBL 5.329999923706055)
Descriptors: MW 478.58, ALogP 4.63, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2
InChIKey: RKYOBSRCJPDOQS-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 416.51, ALogP 3.6, HBA 3, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): CCCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2
InChIKey: YQVNVNMGLLGOAI-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 444.57, ALogP 4.38, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)C)cc21
InChIKey: OVPOCUHEVBXCTN-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 444.57, ALogP 4.24, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(C(C)(C)C)cc21
InChIKey: OJNXNMKDWSYHGD-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.57, ALogP 4.34, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): CC(C)=CCn1c(N2CC3CCCNC3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: QACNBVKYHZLWBU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 476.58, ALogP 1.93, HBA 9, HBD 1, PSA 94.16, QED 0.43
Compound (SMILES): CC(C)=CCn1c(N2CC3CCNC3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: KLBJAPZDSPQSMT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.55, ALogP 1.54, HBA 9, HBD 1, PSA 94.16, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(-c3ccccc3)c2)c1
InChIKey: UHIZYQVRKSWIFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to LCK (unknown origin) assessed as inhibition constant
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 555.05, ALogP 6.69, HBA 8, HBD 1, PSA 100.33, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cn(CCCCCC(=O)NO)nn2)c1
InChIKey: SWIFQJGGPKNFLO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by Fluor de Lys based assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCCC(=O)NO)c1
InChIKey: BXAQFLAHNRBEHK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin) after 10 mins by fluorimetric assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.01, ALogP 4.43, HBA 10, HBD 3, PSA 149.66, QED 0.14
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCCCC(=O)NO)c1
InChIKey: YWBMPWUMGKEWHA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin) after 10 mins by fluorimetric assay
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 546.04, ALogP 4.82, HBA 10, HBD 3, PSA 149.66, QED 0.12
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2ccc(/C=C/C(=O)NO)cc2)c1
InChIKey: YJGZXHQFSRVRLP-MDWZMJQESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin) after 10 mins by fluorimetric assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 564.01, ALogP 4.54, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(/C=C/C(=O)NO)c2)c1
InChIKey: LZMIRSDLYCEMKZ-KPKJPENVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin) after 10 mins by fluorimetric assay
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 564.01, ALogP 4.54, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1ccccc1
InChIKey: BSWMYQMLCXTHIH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin) by fluorescence assay
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.77, ALogP 3.72, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): O=C(CCCCCn1nncc1-c1ccccc1)NO
InChIKey: UERPGBWXIAEWMY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by Fluor de Lys based assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 274.32, ALogP 2.01, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): CC1(C)Cc2ccc(-c3cncnc3)cc2C12C=C(F)C(N)=N2
InChIKey: ORILNYIQHJPETP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 cloned in HEK293 cells using Eu-CEVNLDAEFK-QSY 7 as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 308.36, ALogP 3.15, HBA 4, HBD 1, PSA 64.16, QED 0.88
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)C2(C=C(F)C(N)=N2)[C@]2(CC[C@@H](OC)CC2)C3)c1
InChIKey: FQNMTDWTQKFWEO-OILLYGADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 cloned in HEK293 cells using Eu-CEVNLDAEFK-QSY 7 as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 415.51, ALogP 4.67, HBA 4, HBD 1, PSA 60.5, QED 0.73
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)C2(C=C(F)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: FQNMTDWTQKFWEO-AHQGXOPPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 cloned in HEK293 cells using Eu-CEVNLDAEFK-QSY 7 as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 415.51, ALogP 4.67, HBA 4, HBD 1, PSA 60.5, QED 0.73
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cncnc3)cc1C21C=C(F)C(N)=N1
InChIKey: XCPNTAGKJZPLCP-JOECNLHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as release of sAPPbeta after 17 hrs
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 378.45, ALogP 3.69, HBA 5, HBD 1, PSA 73.39, QED 0.86
Compound (SMILES): Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23)ccn1
InChIKey: XNCYRRXMFCUPKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of mouse ERK2 pre-incubation for 15 mins before substrate addition measured after 60 mins by IMAP-FP assay
Measurement: IC50 = 0.2223 nM (pChEMBL 9.649999618530273)
Descriptors: MW 358.41, ALogP 3.65, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23)ccn1
InChIKey: GDJUXJPRTHOKJJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of mouse ERK2 pre-incubation for 15 mins before substrate addition measured after 60 mins by IMAP-FP assay
Measurement: IC50 = 0.1524 nM (pChEMBL 9.819999694824219)
Descriptors: MW 372.43, ALogP 4.21, HBA 4, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): COc1cccc(F)c1CN1CCC[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)C1
InChIKey: QVXUHZBHADDLFR-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of mouse ERK2 pre-incubation for 15 mins before substrate addition measured after 60 mins by IMAP-FP assay
Measurement: IC50 = 0.1524 nM (pChEMBL 9.819999694824219)
Descriptors: MW 489.56, ALogP 4.26, HBA 6, HBD 3, PSA 108.06, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O
InChIKey: WKPPVFWLQCDKQE-NOZJJQNGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Modulation of FPRL1 (unknown origin) expressed in CHO-Ga16 cells assessed as induction of calcium activity by FLIPR assay
Measurement: EC50 = 19315 nM (pChEMBL 4.710000038146973)
Descriptors: MW 386.25, ALogP 2.19, HBA 3, HBD 4, PSA 107.53, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NC(C)(C)C(=O)O
InChIKey: DCLHXYQPZHIEBY-ZDUSSCGKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Modulation of FPRL1 (unknown origin) expressed in CHO-Ga16 cells assessed as induction of calcium activity by FLIPR assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 403.4, ALogP 3.22, HBA 3, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NC(C)(C)C(=O)O
InChIKey: WUZBUPYJADEKRK-ZDUSSCGKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Modulation of FPRL1 (unknown origin) expressed in CHO-Ga16 cells assessed as induction of calcium activity by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.3, ALogP 2.96, HBA 3, HBD 4, PSA 107.53, QED 0.55
Compound (SMILES): CN1C(=O)C(NC(=O)CCCCCCCC(=O)NO)N=C(c2ccccc2)c2ccccc21
InChIKey: QNDUGSJDIKUKHC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 450.54, ALogP 3.18, HBA 5, HBD 3, PSA 111.1, QED 0.29
Compound (SMILES): CN1C(=O)C(NC(=O)CCCCC(=O)NO)N=C(c2ccccc2)c2ccccc21
InChIKey: SZERHQGPLCARMH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 2.01, HBA 5, HBD 3, PSA 111.1, QED 0.37
Compound (SMILES): CN1C(=O)C(NC(=O)CCCCCC(=O)NO)N=C(c2ccccc2)c2ccccc21
InChIKey: GQKBLEVLBFZGSR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His-tagged human recombinant HDAC1 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.49, ALogP 2.4, HBA 5, HBD 3, PSA 111.1, QED 0.34
Compound (SMILES): CN1C(=O)C(N)N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc21
InChIKey: PKFJHSNYEZYYGI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.44, ALogP 1.81, HBA 5, HBD 3, PSA 108.02, QED 0.32
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(CCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1
InChIKey: ODMSVIXMDZAZJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 708.2, ALogP 4.89, HBA 13, HBD 1, PSA 159.09, QED 0.13
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1
InChIKey: VJHOKRNEWHSJNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 694.17, ALogP 4.5, HBA 13, HBD 1, PSA 159.09, QED 0.18
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1
InChIKey: FBVWVWOOWQTPBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 680.14, ALogP 4.46, HBA 13, HBD 1, PSA 159.09, QED 0.2
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1
InChIKey: HLGCLHNIBXMZNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 681.13, ALogP 4.67, HBA 13, HBD 2, PSA 176.08, QED 0.18
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Oc4ccc(COc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)cc4)n3)c(OC)c2)CC1
InChIKey: LXPBUCYNEFBCEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 720.16, ALogP 4.54, HBA 13, HBD 1, PSA 176.16, QED 0.14
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)c2)n1
InChIKey: ODEJPNUERGGKHW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 680.14, ALogP 4.46, HBA 13, HBD 1, PSA 159.09, QED 0.2
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)c2)n1
InChIKey: CLSGHFRTPZHAFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 681.13, ALogP 4.67, HBA 13, HBD 2, PSA 176.08, QED 0.18
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(COc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)c4)n3)c(OC)c2)CC1
InChIKey: LQKXMXSDKMQWTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 720.16, ALogP 4.54, HBA 13, HBD 1, PSA 176.16, QED 0.14
Compound (SMILES): O=C1/C(=C/c2ccccc2)COc2cc(O)ccc21
InChIKey: NLFSMHMWZICDBF-XYOKQWHBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 252.27, ALogP 3.05, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): Cc1ncc(C[C@H](NC(=O)[C@H]2O[C@@H]2C(=O)O)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)[nH]1
InChIKey: RHYKOWMSAUAXTC-BPUTZDHNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.46, ALogP 1.5, HBA 7, HBD 4, PSA 149.6, QED 0.37
Compound (SMILES): Cc1nc[nH]c1C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: HSOFQVDEAKGZKE-BPUTZDHNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 459.46, ALogP 1.5, HBA 7, HBD 4, PSA 149.6, QED 0.37
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: VXJHAUODGKOXLH-JYJNAYRXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP -0.08, HBA 9, HBD 3, PSA 151.63, QED 0.39