lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PZKYCVXHAFETAH-FPRJBGLDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 258.25, ALogP -4.42, HBA 7, HBD 6, PSA 162.34, QED 0.3
Compound (SMILES): NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: PZKYCVXHAFETAH-RWOPYEJCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 91900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 258.25, ALogP -4.42, HBA 7, HBD 6, PSA 162.34, QED 0.3
Compound (SMILES): C[C@H]1O[C@@H](NS(N)(=O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: JRZLSPHVEFMWQW-RWOPYEJCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1-mediated CO2 hydration activity after 15 mins
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.25, ALogP -3.39, HBA 6, HBD 5, PSA 142.11, QED 0.34
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QDXNZJRRIRRKCU-KKOKHZNYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1-mediated CO2 hydration activity after 15 mins
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 368.36, ALogP -1.68, HBA 9, HBD 2, PSA 160.32, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(N)(=O)=O)C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDXNZJRRIRRKCU-DDHJBXDOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.36, ALogP -1.68, HBA 9, HBD 2, PSA 160.32, QED 0.41
Compound (SMILES): CC(C)NCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)c3c2)c1
InChIKey: SDINDIUXROKQHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 481.61, ALogP 3.81, HBA 7, HBD 3, PSA 101.65, QED 0.34
Compound (SMILES): CCN(CC)CCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1
InChIKey: KQLWJDSPTRBDNF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.5, ALogP 4.65, HBA 5, HBD 2, PSA 69.73, QED 0.46
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1ccc2nc(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)[nH]c2c1
InChIKey: ZSYVHKACCYTHOX-MXVIHJGJSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.57, ALogP 4.75, HBA 6, HBD 4, PSA 132.47, QED 0.27
Compound (SMILES): Cc1cc(N)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: BVZLHZJYPJHLMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.37, ALogP 3.65, HBA 5, HBD 3, PSA 92.51, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\c1ccc(OC(=O)c3cnccn3)cc1)C(=O)N2
InChIKey: NGCWLEXBEZZTJG-CXUHLZMHSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.39, ALogP 3.21, HBA 7, HBD 1, PSA 99.64, QED 0.4
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCNCC3)ccc2[nH]1
InChIKey: SEPYSEPEBJLEAG-KKMKTNMSSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 427.48, ALogP 2.43, HBA 8, HBD 3, PSA 113.68, QED 0.29
Compound (SMILES): Cc1cc(CCN2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: RDPFIUMBFZTZQH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 427.56, ALogP 3.86, HBA 6, HBD 2, PSA 72.97, QED 0.49
Compound (SMILES): CCCCCCCCCC(=O)Oc1ccc(/C=C2/C(=O)Nc3cc(OC)c(OC)cc32)cc1
InChIKey: ADLXMCVZDXHIQB-CJLVFECKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 451.56, ALogP 6.24, HBA 5, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2nc(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)[nH]c2c1
InChIKey: XTXLUWORBQRNLD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.55, ALogP 6.28, HBA 5, HBD 3, PSA 112.24, QED 0.27
Compound (SMILES): NC1CCN(c2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: SLQVYCNPEJNENJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 1.95, HBA 5, HBD 2, PSA 83.72, QED 0.75
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: ADMFLILDQJSEIK-TXEJJXNPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 3721 nM (pChEMBL 5.429999828338623)
Descriptors: MW 308.39, ALogP 2.7, HBA 5, HBD 3, PSA 92.51, QED 0.69
Compound (SMILES): O[C@H]1CC[C@@H](Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: XXMRNPKRZRAGHO-TXEJJXNPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 309.37, ALogP 2.74, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(N[C@@H]4C[C@@H]5CC[C@@H]4C5)n3)c2c1
InChIKey: GMDGMFMBHZSYJW-XHBSWPGZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 305.39, ALogP 3.62, HBA 4, HBD 2, PSA 66.49, QED 0.78
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc2nc(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)[nH]c2c1
InChIKey: NVHDJGILBNYPAZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 490.57, ALogP 4.35, HBA 6, HBD 2, PSA 106.69, QED 0.36
Compound (SMILES): CO[C@H]1CC[C@@H](Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: XTFPIGURAFFLOZ-BETUJISGSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 3.39, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): Clc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(Cl)c1
InChIKey: JVPXBFOTAZALQO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.22, ALogP 5.07, HBA 4, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): CCCCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC)ccc5[nH]4)c3c2)c1
InChIKey: KTAZYXNCDMWHDB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.51, ALogP 4.46, HBA 6, HBD 3, PSA 104.4, QED 0.32
Compound (SMILES): Cc1cccc2scc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c12
InChIKey: XAIBYEBSDCVCAA-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 366.44, ALogP 3.85, HBA 5, HBD 1, PSA 64.23, QED 0.58
Compound (SMILES): O=C(O)CCn1c(=O)n(Cc2csc3ccccc23)c2ccccc21
InChIKey: YTPYKGNAYKDPHG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.42, ALogP 3.54, HBA 5, HBD 1, PSA 64.23, QED 0.6
Compound (SMILES): O=C(O)CCn1c(=O)n(Cc2nsc3ccccc23)c2ccccc21
InChIKey: UWTUPAGKZAKECK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 353.4, ALogP 2.94, HBA 6, HBD 1, PSA 77.12, QED 0.6
Compound (SMILES): Cn1cc(Cn2c(=O)n(CCC(=O)O)c3ccccc32)c2ccccc21
InChIKey: VDDMBFLPHXHTJH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 349.39, ALogP 2.82, HBA 5, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): O=C(O)CCn1c(=O)n(Cc2cccc3ccccc23)c2ccccc21
InChIKey: YVAUFFDNRVGJTL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.39, ALogP 3.48, HBA 4, HBD 1, PSA 64.23, QED 0.6
Compound (SMILES): Cc1cccc2c1c(Cn1c(=O)n(CCC(=O)O)c3ccccc31)cn2C
InChIKey: GWKLGCTZOZIBKD-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 363.42, ALogP 3.13, HBA 5, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Cc1cccc2ncc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)n12
InChIKey: HKSFJWVONYBSCN-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 350.38, ALogP 2.28, HBA 6, HBD 1, PSA 81.53, QED 0.6
Compound (SMILES): Cc1cccn2ncc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c12
InChIKey: WIWJJHGROUUGDX-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 350.38, ALogP 2.28, HBA 6, HBD 1, PSA 81.53, QED 0.6
Compound (SMILES): Cc1cccc2c(C#N)cc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)n12
InChIKey: SCYHTEYQSXYNIX-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.4, ALogP 2.76, HBA 6, HBD 1, PSA 92.43, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)nsc2c1
InChIKey: PURFUAGIJITRCK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 381.46, ALogP 3.55, HBA 6, HBD 1, PSA 77.12, QED 0.57
Compound (SMILES): Cn1ccc2cccc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c21
InChIKey: TZCAASKTWHNUDD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 349.39, ALogP 2.82, HBA 5, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Cc1cc2cccc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c2n1C
InChIKey: ZSHFBKUFTINGGX-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 363.42, ALogP 3.13, HBA 5, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Cc1cn(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)cccc12
InChIKey: ZJLQFSBJVCYOKQ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 363.42, ALogP 3.13, HBA 5, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Cc1cn(C)c2cccc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c12
InChIKey: LQNSZXFCWJXNPL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.42, ALogP 3.13, HBA 5, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): OCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: STMNAVDUFWBPSB-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.88, ALogP 0.82, HBA 7, HBD 5, PSA 119.61, QED 0.45
Compound (SMILES): CC1(OCCOc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)CC1
InChIKey: RSKISEGUPKNIQB-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.97, ALogP 2.39, HBA 7, HBD 4, PSA 108.61, QED 0.41
Compound (SMILES): C#CCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: MSMWKUYWZFAMKM-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 462.93, ALogP 1.47, HBA 7, HBD 4, PSA 108.61, QED 0.33
Compound (SMILES): CC#CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: MFHWGKODVGXKDU-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.9, ALogP 1.85, HBA 6, HBD 4, PSA 99.38, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC#CC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZBTRKQLHARGRNC-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 458.94, ALogP 2.24, HBA 6, HBD 4, PSA 99.38, QED 0.5
Compound (SMILES): CCOC(=O)COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: BVRSZCKAHKVBRC-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 1.39, HBA 8, HBD 4, PSA 125.68, QED 0.43
Compound (SMILES): O=C(O)COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FEQTYBVUYXLBGL-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.86, ALogP 0.91, HBA 7, HBD 5, PSA 136.68, QED 0.43
Compound (SMILES): C=Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YMMIWXZJAOYEHL-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.86, ALogP 2.09, HBA 5, HBD 4, PSA 90.15, QED 0.63
Compound (SMILES): C#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: ZMHWLQUXQJLKPI-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.85, ALogP 1.43, HBA 5, HBD 4, PSA 90.15, QED 0.59
Compound (SMILES): NC(=O)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: NOHPMQDMMMBVEF-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.85, ALogP 0.54, HBA 6, HBD 5, PSA 133.24, QED 0.49
Compound (SMILES): N#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: KABXMYCTMVQIJC-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.84, ALogP 1.32, HBA 6, HBD 4, PSA 113.94, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HHNPONZVJDCJLM-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.89, ALogP 2.32, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4(O)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AVABJDISDUSUOZ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.89, ALogP 1.43, HBA 6, HBD 5, PSA 110.38, QED 0.5
Compound (SMILES): COCC1(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)CC1
InChIKey: HQZBGEZZCKYCGP-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.94, ALogP 2.12, HBA 6, HBD 4, PSA 99.38, QED 0.52
Compound (SMILES): Nc1nc2c(c(-c3ccc(Br)cc3)n1)CCC/C2=C\c1ccc(Br)cc1
InChIKey: BHDKXNMJOUEKDL-NTCAYCPXSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.2, ALogP 6.13, HBA 3, HBD 1, PSA 51.8, QED 0.49
Compound (SMILES): Nc1nc2c(c(-c3ccc(Cl)cc3)n1)CCC/C2=C\c1ccc(Cl)cc1
InChIKey: RPLAOBXZXMTHIX-NTCAYCPXSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 382.29, ALogP 5.91, HBA 3, HBD 1, PSA 51.8, QED 0.6
Compound (SMILES): COc1ccc(/C=C2\CCCc3c2nc(N)nc3-c2ccc(OC)cc2)cc1
InChIKey: XYBWCBPZJMWHTO-SAPNQHFASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 373.46, ALogP 4.62, HBA 5, HBD 1, PSA 70.26, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\CCCc3c2nc(N)nc3-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: XYUPKKVDRGQCBC-FOWTUZBSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.51, ALogP 4.64, HBA 7, HBD 1, PSA 88.72, QED 0.61
Compound (SMILES): COc1cc(/C=C2\CCCc3c2nc(N)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: TXVZGCKVTAGEJJ-MHWRWJLKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 493.56, ALogP 4.65, HBA 9, HBD 1, PSA 107.18, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3cnc4ccccc4n3)c(C)c12
InChIKey: SNPRKKTUSKAVDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.53, ALogP 4.16, HBA 8, HBD 2, PSA 114.17, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccc[nH]3)c(C)c12
InChIKey: LRAJDPWVFSONSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.47, ALogP 3.54, HBA 6, HBD 3, PSA 104.18, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3cc[nH]c3)c(C)c12
InChIKey: ATTJXGXDMCNRCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.47, ALogP 3.54, HBA 6, HBD 3, PSA 104.18, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3cccn3C)c(C)c12
InChIKey: JQFSDNCYTOSPLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.5, ALogP 3.55, HBA 7, HBD 2, PSA 93.32, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccn(C)c3)c(C)c12
InChIKey: NFFDJRVPMUPFOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.5, ALogP 3.55, HBA 7, HBD 2, PSA 93.32, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccco3)c(C)c12
InChIKey: VBPADMHWZCSSBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 2, PSA 101.53, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3c[nH]c4ccccc34)c(C)c12
InChIKey: AQWHUGZWUFWROJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.53, ALogP 4.69, HBA 6, HBD 3, PSA 104.18, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3cc4ccccc4n3C)c(C)c12
InChIKey: DLSQCISUPRDESL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.56, ALogP 4.7, HBA 7, HBD 2, PSA 93.32, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3cn(C)c4ccccc34)c(C)c12
InChIKey: ZWFCCNCTYHQBLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 478.56, ALogP 4.7, HBA 7, HBD 2, PSA 93.32, QED 0.35
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: JSYLKZMQVLWOPO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 404.52, ALogP 3.04, HBA 6, HBD 2, PSA 74.56, QED 0.6
Compound (SMILES): Cc1cc(C(=O)NCCN(C)C)ccc1-c1cnc2ccc(NCC3CC3)nn12
InChIKey: MCUPHTQDMMFVAZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.51, ALogP 2.82, HBA 6, HBD 2, PSA 74.56, QED 0.62
Compound (SMILES): Cc1cc(-c2cnc3ccc(NCC4CC4)nn23)ccc1C(=O)NCCN(C)C
InChIKey: CQJBUTSWMPCQES-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.51, ALogP 2.82, HBA 6, HBD 2, PSA 74.56, QED 0.62
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F
InChIKey: QWZLGRMHFRQBJV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.47, ALogP 2.65, HBA 6, HBD 2, PSA 74.56, QED 0.61
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F
InChIKey: MCNMZEACMOSABD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.51, ALogP 3.18, HBA 6, HBD 2, PSA 74.56, QED 0.58
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F
InChIKey: XYEYHGKCPQJHPX-INIZCTEOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 408.48, ALogP 2.84, HBA 6, HBD 3, PSA 83.35, QED 0.56
Compound (SMILES): O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F
InChIKey: ZUWSKHFILZZICB-CVEARBPZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.47, ALogP 2.79, HBA 6, HBD 3, PSA 83.35, QED 0.54
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1Cl
InChIKey: PLRJTOPQRBZHFY-INIZCTEOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 424.94, ALogP 3.35, HBA 6, HBD 3, PSA 83.35, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)nc1
InChIKey: LTSGHDUZMWKTJB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.47, ALogP 1.9, HBA 7, HBD 2, PSA 87.45, QED 0.62
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)nc1
InChIKey: RTPQNRJJDVLYPV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.51, ALogP 2.44, HBA 7, HBD 2, PSA 87.45, QED 0.6
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cn1
InChIKey: WWACOKKYOMMTGS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 405.51, ALogP 2.44, HBA 7, HBD 2, PSA 87.45, QED 0.6
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)s1
InChIKey: DISCTFBWYHSMAO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.51, ALogP 2.57, HBA 7, HBD 2, PSA 74.56, QED 0.62
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)o1
InChIKey: FLXPQNVJEUOWPX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 368.44, ALogP 2.1, HBA 7, HBD 2, PSA 87.7, QED 0.63
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1
InChIKey: PZDVIDHAVYSWCP-CABCVRRESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.46, ALogP 2.79, HBA 6, HBD 3, PSA 83.35, QED 0.55
Compound (SMILES): CCCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1
InChIKey: VNZBNQWWQDEARP-CVEARBPZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.49, ALogP 3.18, HBA 6, HBD 3, PSA 83.35, QED 0.48
Compound (SMILES): CCCCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1
InChIKey: UYQDCXTWCKGKKY-SJORKVTESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 442.51, ALogP 3.57, HBA 6, HBD 3, PSA 83.35, QED 0.44
Compound (SMILES): O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCC4)nn23)cc1F
InChIKey: LJFXUILWGUDNNB-ZBFHGGJFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.47, ALogP 2.93, HBA 6, HBD 3, PSA 83.35, QED 0.56
Compound (SMILES): O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCCC4)nn23)cc1F
InChIKey: WLKSMJZJHGIIIB-WBVHZDCISA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.5, ALogP 3.32, HBA 6, HBD 3, PSA 83.35, QED 0.55
Compound (SMILES): CSCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1
InChIKey: BBCVPQMXAMCWDQ-CABCVRRESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 446.53, ALogP 2.74, HBA 7, HBD 3, PSA 83.35, QED 0.46
Compound (SMILES): CSCCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1
InChIKey: IAHJEADTZSOQLR-CVEARBPZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.55, ALogP 3.13, HBA 7, HBD 3, PSA 83.35, QED 0.43
Compound (SMILES): O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCCCF)nn23)cc1F
InChIKey: WCGKVUGNISNLJH-CABCVRRESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.45, ALogP 2.74, HBA 6, HBD 3, PSA 83.35, QED 0.48
Compound (SMILES): O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCCCCF)nn23)cc1F
InChIKey: QPWPFTWJHVWIGR-CVEARBPZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.48, ALogP 3.13, HBA 6, HBD 3, PSA 83.35, QED 0.44
Compound (SMILES): O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCCCCCF)nn23)cc1F
InChIKey: HAADVGFSSKITLQ-SJORKVTESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of his-tagged IKK-beta after 2 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.5, ALogP 3.52, HBA 6, HBD 3, PSA 83.35, QED 0.4
Compound (SMILES): Cc1c(C)n(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)cccc12
InChIKey: BPDSRNQUOWYMRI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.44, ALogP 3.43, HBA 5, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): Cc1cc(Cn2c(=O)n(CCC(=O)O)c3ccccc32)c2c(c1)c(C)c(C)n2C
InChIKey: ILQOUSOBJCSXMV-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.47, ALogP 3.74, HBA 5, HBD 1, PSA 69.16, QED 0.56
Compound (SMILES): COc1cc(Cn2c(=O)n(CCC(=O)O)c3ccccc32)c2c(c1)c(C)c(C)n2C
InChIKey: AVHYDKUKVRQUSH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 407.47, ALogP 3.44, HBA 6, HBD 1, PSA 78.39, QED 0.53
Compound (SMILES): Cc1c(C)n(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)cc(Cl)cc12
InChIKey: CUTXBCGRPNWRNY-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.89, ALogP 4.09, HBA 5, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): Cc1c(C)n(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c(Cl)ccc12
InChIKey: UJHRTHARCWKXDA-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G after 1 hr by fluorometric assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 411.89, ALogP 4.09, HBA 5, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): Cc1cccc2scc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12
InChIKey: YSOMBHFITHOMPW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.54, ALogP 5.56, HBA 5, HBD 1, PSA 55.12, QED 0.33
Compound (SMILES): Cc1cccc2scc(Cn3c(=O)n(CCCC(=O)O)c4ccccc43)c12
InChIKey: WYBNXPWKJQJMLG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase after 1 hr by fluorometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.47, ALogP 4.24, HBA 5, HBD 1, PSA 64.23, QED 0.54
Compound (SMILES): COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)[C@@H](O)[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C
InChIKey: CWVPFDLFQUVWQC-ZUEPXWORSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (unknown origin) by FRET assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.45, ALogP 1.01, HBA 7, HBD 2, PSA 110.13, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2=CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: VJBNYTFCTIYDMG-HOJAQTOUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 514.6, ALogP 2.2, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: WGVGLTXVMMTGKM-HOJAQTOUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 516.62, ALogP 2.28, HBA 7, HBD 2, PSA 138.68, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: KZCODYXMOKIMLT-GIVPXCGWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: ZXZJJTNSWFRIRU-HJNYFJLDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 544.67, ALogP 3.06, HBA 7, HBD 2, PSA 138.68, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: JOBQWEVUTRQKOK-SQNIBIBYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 490.58, ALogP 1.75, HBA 7, HBD 2, PSA 138.68, QED 0.57
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: LBCGIKORTZAZTM-SQNIBIBYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 504.61, ALogP 2.14, HBA 7, HBD 2, PSA 138.68, QED 0.59
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: GIQMZBQRQSROHM-AABGKKOBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 530.65, ALogP 2.67, HBA 7, HBD 2, PSA 138.68, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIKey: XRICMNUNFOJQLQ-HKBOAZHASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 544.67, ALogP 3.06, HBA 7, HBD 2, PSA 138.68, QED 0.52
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: DKJHCSYUXNYSHV-VMPITWQZSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 349.77, ALogP 3.4, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Br)cc1
InChIKey: WSLATOYWBPWNIP-VMPITWQZSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 394.23, ALogP 3.51, HBA 6, HBD 0, PSA 87.26, QED 0.32
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: HTSCERKQDUXGIR-JLHYYAGUSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.43, ALogP 4.41, HBA 6, HBD 0, PSA 87.26, QED 0.26
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIKey: CKCCYKSNUXDCHG-JLHYYAGUSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 421.45, ALogP 4.32, HBA 7, HBD 0, PSA 96.49, QED 0.22
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(N(C)C)cc1
InChIKey: QLSWUAOJVACSMY-JXMROGBWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.4, ALogP 2.81, HBA 7, HBD 0, PSA 90.5, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: UQQHDCSTTPFQHE-GQCTYLIASA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 384.22, ALogP 4.05, HBA 6, HBD 0, PSA 87.26, QED 0.32
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1cccc2ccccc12
InChIKey: LFAMAZNGBGZHCL-ZHACJKMWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 365.39, ALogP 3.9, HBA 6, HBD 0, PSA 87.26, QED 0.29
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RTIRBWJPYJYTLO-IHRRRGAJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 356.47, ALogP 0.05, HBA 5, HBD 4, PSA 138.75, QED 0.41
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WSGXUIQTEZDVHJ-DCAQKATOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.37, ALogP -0.06, HBA 4, HBD 3, PSA 112.73, QED 0.64
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ZLFHAAGHGQBQQN-GUBZILKMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.34, ALogP -0.45, HBA 4, HBD 3, PSA 112.73, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: PTCUFGUAPHEYOL-DKIMLUQUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 0.28, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: DBKNLHKEVPZVQC-GUBZILKMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP -1.84, HBA 5, HBD 6, PSA 174.63, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: SRBFGSGDNNQABI-FHWLQOOXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 414.51, ALogP 1.56, HBA 4, HBD 5, PSA 123.32, QED 0.43