lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIKey: APIHEIVEMHVHFH-ATVHPVEESA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
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: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 530.4, ALogP 4.58, HBA 7, HBD 2, PSA 106.62, QED 0.43
Compound (SMILES): Cc1nn(C)cc1-c1cnc(N)c2oc(-c3csc4cnccc34)cc12
InChIKey: ZFWMKNDHIGULFS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HT-29 cells assessed as inhibition of histone H3 S10 phosphorylation
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HT-29 cells assessed as inhibition of histone H3 S10 phosphorylation
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
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: 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 = 4400 nM (pChEMBL 5.360000133514404)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HT-29 cells assessed as inhibition of histone H3 S10 phosphorylation
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: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
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: 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 = 68 nM (pChEMBL 7.170000076293945)
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: 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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.57, ALogP 4.07, 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: 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 = 116 nM (pChEMBL 6.940000057220459)
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: 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 = 127 nM (pChEMBL 6.900000095367432)
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: 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 = 42 nM (pChEMBL 7.380000114440918)
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: 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 = 80 nM (pChEMBL 7.099999904632568)
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: 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 = 144 nM (pChEMBL 6.840000152587891)
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: 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 = 60 nM (pChEMBL 7.21999979019165)
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: 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 = 478 nM (pChEMBL 6.320000171661377)
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: 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 = 414 nM (pChEMBL 6.380000114440918)
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: 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 = 145 nM (pChEMBL 6.840000152587891)
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: 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 = 286 nM (pChEMBL 6.539999961853027)
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: 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 = 255 nM (pChEMBL 6.590000152587891)
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: 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 = 8 nM (pChEMBL 8.100000381469727)
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: 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 = 1 nM (pChEMBL 9)
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: 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 = 2 nM (pChEMBL 8.699999809265137)
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: 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 = 5 nM (pChEMBL 8.300000190734863)
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: 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 = 22506 nM (pChEMBL 4.650000095367432)
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: 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 = 6 nM (pChEMBL 8.220000267028809)
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: 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 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: 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 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: 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 = 59 nM (pChEMBL 7.230000019073486)
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: 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 = 374 nM (pChEMBL 6.429999828338623)
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: 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 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: 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 = 251 nM (pChEMBL 6.599999904632568)
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: 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 = 126 nM (pChEMBL 6.900000095367432)
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: 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 = 77 nM (pChEMBL 7.110000133514404)
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(C(C)(C)C)cc21
InChIKey: OJNXNMKDWSYHGD-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 = 74 nM (pChEMBL 7.130000114440918)
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 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 0.269 nM (pChEMBL 9.569999694824219)
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 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
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 dissociation constant
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin) by fluorescence assay
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
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 ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)AMCA as substrate after 30 mins by fluorescence assay
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)AMCA as substrate after 30 mins by fluorescence assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)AMCA as substrate after 30 mins by fluorescence assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)AMCA as substrate after 30 mins by fluorescence assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 564.01, ALogP 4.54, HBA 10, HBD 3, PSA 149.66, QED 0.15
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 BACE1 in human SH-SY5Y cells assessed as release of sAPPbeta after 17 hrs
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
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 BACE1 in human SH-SY5Y cells assessed as release of sAPPbeta after 17 hrs
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 BACE1 in human SH-SY5Y cells assessed as release of sAPPbeta after 17 hrs
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
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 human BACE1 cloned in HEK293 cells using Eu-CEVNLDAEFK-QSY 7 as substrate preincubated for 10 mins followed by substrate addition under dark condition measured after 6.5 hrs by diluted TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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), Homo sapiens
UniProt: P28482
Assay: Inhibition of human ERK2 pre-incubation for 15 mins before substrate addition measured after 60 mins by IMAP-FP assay
Measurement: IC50 = 0.8512 nM (pChEMBL 9.069999694824219)
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), Homo sapiens
UniProt: P28482
Assay: Inhibition of human ERK2 pre-incubation for 15 mins before substrate addition measured after 60 mins by IMAP-FP assay
Measurement: IC50 = 0.2045 nM (pChEMBL 9.6899995803833)
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), Homo sapiens
UniProt: P28482
Assay: Inhibition of human ERK2 pre-incubation for 15 mins before substrate addition measured after 60 mins by IMAP-FP assay
Measurement: IC50 = 0.2857 nM (pChEMBL 9.539999961853027)
Descriptors: MW 489.56, ALogP 4.26, HBA 6, HBD 3, PSA 108.06, QED 0.37
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: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates.
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
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: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates.
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
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: 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 = 480 nM (pChEMBL 6.320000171661377)
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: 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 = 420 nM (pChEMBL 6.380000114440918)
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: 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 = 180 nM (pChEMBL 6.75)
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: 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 = 1090 nM (pChEMBL 5.960000038146973)
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 mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
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 mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
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 mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
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 mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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 mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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 enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 252.27, ALogP 3.05, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): O=C(NCc1cn(-c2ccc(F)cc2)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: IPWMYOJQVHCYRC-JYJNAYRXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig full length Cal1 after using SucLLVYAMC as substrate by FRET assay
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 460.45, ALogP 0.06, HBA 9, HBD 3, PSA 151.63, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCNC(=O)CCCCC1CCSS1
InChIKey: KQVNLSZAXXRRRC-PVRLSMEHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition FRET Assay: The Calbiochem InnoZyme activity kit was used for measuring the inhibition effect inhibitors on human erythrocyte calpain 1 activity. A calpain FRET substrate, (DABCYL)-TPLKSPPPSPR-(EDANS) (SEQ ID NO: 9), was used to detect the activity of Cal1. 20 μM of the FRET substrate, 10 nM of native Cal1, and 20 μM TCEP (reducing agent) were added to the reaction mixture containing assay buffer (Tris [10 mM], NaCl [100 mM], pH 7.4). Cal1 was activated by the addition of 10 μM calcium. Cleavage of the scissile bond amide bond, K-S, releases the fluorophore (EDANS) from the internal quenching molecule (DABCYL), resulting in an increase in fluorescence measured at 320 nm excitation and 480 nm emission wave lengths for 30 min. Each inhibitor was added to the reaction mixture at varying concentrations (10 nM, 100 nM, 1 μM, and 10 μM) to detect inhibition of Cal1 and reduction in fluorescence was measured by 96 well-plate reader.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 503.69, ALogP 2.1, HBA 7, HBD 4, PSA 137.13, QED 0.14
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: BPOPGGCHEJPXQV-DRZSPHRISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition FRET Assay: The Calbiochem InnoZyme activity kit was used for measuring the inhibition effect inhibitors on human erythrocyte calpain 1 activity. A calpain FRET substrate, (DABCYL)-TPLKSPPPSPR-(EDANS) (SEQ ID NO: 9), was used to detect the activity of Cal1. 20 μM of the FRET substrate, 10 nM of native Cal1, and 20 μM TCEP (reducing agent) were added to the reaction mixture containing assay buffer (Tris [10 mM], NaCl [100 mM], pH 7.4). Cal1 was activated by the addition of 10 μM calcium. Cleavage of the scissile bond amide bond, K-S, releases the fluorophore (EDANS) from the internal quenching molecule (DABCYL), resulting in an increase in fluorescence measured at 320 nm excitation and 480 nm emission wave lengths for 30 min. Each inhibitor was added to the reaction mixture at varying concentrations (10 nM, 100 nM, 1 μM, and 10 μM) to detect inhibition of Cal1 and reduction in fluorescence was measured by 96 well-plate reader.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.39, ALogP 0.68, HBA 7, HBD 4, PSA 149.6, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: WRGOUJJZKXTKBL-QEJZJMRPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig full length Cal1 after using SucLLVYAMC as substrate by FRET assay
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 462.48, ALogP 1.92, HBA 8, HBD 3, PSA 133.81, QED 0.44
Compound (SMILES): C#Cc1ccc(-c2csc(NC(=O)[C@H](Cc3cscn3)NC(=O)[C@H]3O[C@@H]3C(=O)O)n2)cc1
InChIKey: CWDYRRXGDIFOAF-XIRDDKMYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig full length Cal1 after using SucLLVYAMC as substrate by FRET assay
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.52, ALogP 1.77, HBA 8, HBD 3, PSA 133.81, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: WVMZJHSGEWZNEO-NWANDNLSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition FRET Assay: The Calbiochem InnoZyme activity kit was used for measuring the inhibition effect inhibitors on human erythrocyte calpain 1 activity. A calpain FRET substrate, (DABCYL)-TPLKSPPPSPR-(EDANS) (SEQ ID NO: 9), was used to detect the activity of Cal1. 20 μM of the FRET substrate, 10 nM of native Cal1, and 20 μM TCEP (reducing agent) were added to the reaction mixture containing assay buffer (Tris [10 mM], NaCl [100 mM], pH 7.4). Cal1 was activated by the addition of 10 μM calcium. Cleavage of the scissile bond amide bond, K-S, releases the fluorophore (EDANS) from the internal quenching molecule (DABCYL), resulting in an increase in fluorescence measured at 320 nm excitation and 480 nm emission wave lengths for 30 min. Each inhibitor was added to the reaction mixture at varying concentrations (10 nM, 100 nM, 1 μM, and 10 μM) to detect inhibition of Cal1 and reduction in fluorescence was measured by 96 well-plate reader.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 421.45, ALogP 2.27, HBA 6, HBD 3, PSA 120.92, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCNS(=O)(=O)c1ccc(F)cc1
InChIKey: HJMUJNBTRBQQQL-ULQDDVLXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition FRET Assay: The Calbiochem InnoZyme activity kit was used for measuring the inhibition effect inhibitors on human erythrocyte calpain 1 activity. A calpain FRET substrate, (DABCYL)-TPLKSPPPSPR-(EDANS) (SEQ ID NO: 9), was used to detect the activity of Cal1. 20 μM of the FRET substrate, 10 nM of native Cal1, and 20 μM TCEP (reducing agent) were added to the reaction mixture containing assay buffer (Tris [10 mM], NaCl [100 mM], pH 7.4). Cal1 was activated by the addition of 10 μM calcium. Cleavage of the scissile bond amide bond, K-S, releases the fluorophore (EDANS) from the internal quenching molecule (DABCYL), resulting in an increase in fluorescence measured at 320 nm excitation and 480 nm emission wave lengths for 30 min. Each inhibitor was added to the reaction mixture at varying concentrations (10 nM, 100 nM, 1 μM, and 10 μM) to detect inhibition of Cal1 and reduction in fluorescence was measured by 96 well-plate reader.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.52, ALogP 0.38, HBA 6, HBD 4, PSA 154.2, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: WVMZJHSGEWZNEO-QEJZJMRPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig full length Cal1 after using SucLLVYAMC as substrate by FRET assay
Measurement: Ki = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 421.45, ALogP 2.27, HBA 6, HBD 3, PSA 120.92, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1c(F)cccc1F
InChIKey: RZWURLBUPSDTKT-DRZSPHRISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition FRET Assay: The Calbiochem InnoZyme activity kit was used for measuring the inhibition effect inhibitors on human erythrocyte calpain 1 activity. A calpain FRET substrate, (DABCYL)-TPLKSPPPSPR-(EDANS) (SEQ ID NO: 9), was used to detect the activity of Cal1. 20 μM of the FRET substrate, 10 nM of native Cal1, and 20 μM TCEP (reducing agent) were added to the reaction mixture containing assay buffer (Tris [10 mM], NaCl [100 mM], pH 7.4). Cal1 was activated by the addition of 10 μM calcium. Cleavage of the scissile bond amide bond, K-S, releases the fluorophore (EDANS) from the internal quenching molecule (DABCYL), resulting in an increase in fluorescence measured at 320 nm excitation and 480 nm emission wave lengths for 30 min. Each inhibitor was added to the reaction mixture at varying concentrations (10 nM, 100 nM, 1 μM, and 10 μM) to detect inhibition of Cal1 and reduction in fluorescence was measured by 96 well-plate reader.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.32, ALogP 1.29, HBA 4, HBD 3, PSA 108.03, QED 0.64
Compound (SMILES): COc1c(O)c(C)c(O)c2c(=O)c3c(oc12)C(OC)Oc1ccccc1-3
InChIKey: JWYNDRGBQXDNPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by reduction of PGH2 with stannous chloride by enzyme immunoassay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 356.33, ALogP 3.23, HBA 7, HBD 2, PSA 98.36, QED 0.73
Compound (SMILES): O=c1c2c(oc3cc(O)cc(O)c13)C(O)Oc1cc(O)ccc1-2
InChIKey: GEMHDCJCWRUUDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by reduction of PGH2 with stannous chloride by enzyme immunoassay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.25, ALogP 1.96, HBA 7, HBD 4, PSA 120.36, QED 0.5
Compound (SMILES): CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(N2CCCCC2)n1
InChIKey: ATOKVTDUHKZLMB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.54, ALogP 2.16, HBA 9, HBD 1, PSA 102.99, QED 0.57
Compound (SMILES): COCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIKey: BROODMBBHUGCOU-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.5, ALogP 3.17, HBA 8, HBD 1, PSA 94.82, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN(C(=O)C[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1.O=C(O)C(F)(F)F
InChIKey: MRWASTSQQGKNTH-NAQGVRQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 611.74, ALogP 2.06, HBA 6, HBD 4, PSA 159.06, QED 0.27
Compound (SMILES): NC(=O)[C@H]1Cc2ccccc2CN(C(=O)C[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1.O=C(O)C(F)(F)F
InChIKey: MRWASTSQQGKNTH-LSKIVBDYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 611.74, ALogP 2.06, HBA 6, HBD 4, PSA 159.06, QED 0.27
Compound (SMILES): CC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1
InChIKey: QDVOKJAQMSSOJK-FQARURFKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 overexpressed in HEK293 cells using [3H]-cortisone as substrate assessed as formation of [3H]-cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 488.71, ALogP 5.02, HBA 5, HBD 3, PSA 86.99, QED 0.38
Compound (SMILES): CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]12C
InChIKey: RWTYEJPLFNVDNC-HLEYRIMWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 overexpressed in HEK293 cells using [3H]-cortisone as substrate assessed as formation of [3H]-cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.71, ALogP 5.46, HBA 4, HBD 3, PSA 77.76, QED 0.38
Compound (SMILES): COc1ccc(F)cc1C(=O)[C@]1(C)CCc2ccccc21
InChIKey: VNSSZWJYFXKTLT-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 284.33, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): CCOC(=O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)OCC)C3=O
InChIKey: WNKQGFNIIHNGQM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y237
Assay: Inhibition of Par14 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.39, ALogP 1.16, HBA 8, HBD 0, PSA 127.36, QED 0.49
Compound (SMILES): S=C(SC(=S)N1CCCCC1)N1CCCCC1
InChIKey: PFOWLPUJPOQMAL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.51, ALogP 3.26, HBA 3, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: ZIQQHOBPJRQYEL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 400.4, ALogP 5.49, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: FSXVXGIXJHYALR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 350.4, ALogP 4.61, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: BSHNBXWFTGFFHC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.84, ALogP 5.26, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: JKYYHANCMQDUCZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.85, ALogP 5.12, HBA 3, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: TVNJCCQHEJCRNN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.85, ALogP 5.44, HBA 3, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: HWFDNIKGXJLHGC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.4, ALogP 5.8, HBA 3, HBD 2, PSA 58.95, QED 0.58