lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(CNc4ccccc4)nn3)ccc12
InChIKey: SFUZCYOWOKPQLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 9743 nM (pChEMBL 5.010000228881836)
Descriptors: MW 332.36, ALogP 3.29, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CCCCS(=O)(=O)N[C@H](CNC(=O)CCNC(=O)c1ccc2c(c1)CNCC2)C(=O)O.Cl
InChIKey: QSZOPZDWBAPZFI-UNTBIKODSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 open form in human washed platelets
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.55, ALogP -0.26, HBA 6, HBD 5, PSA 153.7, QED 0.29
Compound (SMILES): Cl.O=C(CCNC(=O)c1ccc2c(c1)CNCC2)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZVNLEVLXCOBXQA-FYZYNONXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 open form in human washed platelets
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 474.54, ALogP 0, HBA 6, HBD 5, PSA 153.7, QED 0.32
Compound (SMILES): Cl.O=C(CCNC(=O)c1ccc2c(c1)CNCC2)NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZVNLEVLXCOBXQA-FSRHSHDFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 open form in human washed platelets
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 474.54, ALogP 0, HBA 6, HBD 5, PSA 153.7, QED 0.32
Compound (SMILES): Cl.Cl.NCCC(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1
InChIKey: YFLHSEUKNGRONM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 closed form in human washed platelets
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 316.37, ALogP -0.38, HBA 6, HBD 4, PSA 116.14, QED 0.61
Compound (SMILES): Cl.Cl.NCCCC(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1
InChIKey: CYLBAXLUYPIGCS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 closed form in human washed platelets
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 330.39, ALogP 0.01, HBA 6, HBD 4, PSA 116.14, QED 0.61
Compound (SMILES): Cl.Cl.O=C(Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1)C1CCNCC1
InChIKey: XJJWGPMQDSWZNJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 closed form in human washed platelets
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 356.43, ALogP 0.27, HBA 6, HBD 4, PSA 102.15, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(S(F)(F)(F)(F)F)c1
InChIKey: AOSAIHVVLGCXQM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(O)c1cccc(Nc2cccc(S(F)(F)(F)(F)F)c2)c1
InChIKey: FFUYABNKRZIFBU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1
InChIKey: RBZKHEAQINDUAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: CUMCDOPLRDLUMP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: PJWRVDWTVAOOQV-JWCAMHMTSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of KLK7 (unknown origin) expressed in Pichia pastoris X33 using KHLY-pNA substrate by spectrophotometry method
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1452.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: ZXLZUCADFTVDHK-WUNQXOFZSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris X33 using Ac-YRSR-pNA by spectrophotometry method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1453.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: MHWPNEADOGSOHV-GWFXKQNSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Ac-RM(O2)YRpNA substrate by spectrophotometry method
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 1352.62
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: JXQAMKZXLWPLIJ-SCTSYRJESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Ac-RM(O2)YRpNA substrate by spectrophotometry method
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1354.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: VRMZLUPLYRHORK-GIBJNIQWSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris X33 using Ac-YRSR-pNA by spectrophotometry method
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1549.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: AOMZQHHLSHFCGW-LQFZIJPOSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris X33 using Ac-YRSR-pNA by spectrophotometry method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1564.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KWSMBEJYQLCPRA-MFPJKNJCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Ac-RM(O2)YRpNA substrate by spectrophotometry method
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1541.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WLLYNBSNNIWCMO-UATUEGOXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Ac-RM(O2)YRpNA substrate by spectrophotometry method
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1591.84
Compound (SMILES): N#Cc1ccc(-c2cncc3c2CCCC3N)cc1
InChIKey: KAIKMBLZNQPQSC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 249.32, ALogP 2.96, HBA 3, HBD 1, PSA 62.7, QED 0.84
Compound (SMILES): CC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: VTXPPXZJCHEWPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.35, ALogP 3.13, HBA 3, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CC(C)C(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: MOUHKVCNIZIARN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.41, ALogP 3.77, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(F)c(F)c3)cncc21
InChIKey: JAZLPXLNFYULNV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 316.35, ALogP 3.93, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3cc(F)c(F)cc3F)cncc21
InChIKey: XBIIVZQGMZWYPK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 334.34, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)cc3F)cncc21
InChIKey: WLCNXFPIAIQOFK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 1503 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)c(F)c3)cncc21
InChIKey: BTXHAHICPWSTRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-GOSISDBHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)N[C@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-SFHVURJKSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)c(C)c1
InChIKey: NQKYYTOIPXZUSM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay
Measurement: Kd = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 356.45, ALogP 3.91, HBA 5, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): O=P(O)(O)[C@H](NC[C@@H]1CCCc2ccccc21)c1ccc(F)cc1
InChIKey: IZVZWRXPGQHJMQ-YJBOKZPZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay
Measurement: Kd = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 349.34, ALogP 3.71, HBA 2, HBD 3, PSA 69.56, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc(OC(=O)Nc3ccc(-c4ccccc4)cc3)cc2)ccn1
InChIKey: SKEASFKQXINEJD-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.45, ALogP 6.33, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): Cc1ccc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)cn1
InChIKey: JRUJPWQYJMOGKB-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin)
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 396.45, ALogP 3.79, HBA 6, HBD 1, PSA 93.55, QED 0.55
Compound (SMILES): Cc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1
InChIKey: WUUBAZLFFIBOOY-SANMLTNESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: IC50 = 24260 nM (pChEMBL 4.619999885559082)
Descriptors: MW 496.57, ALogP 5.03, HBA 6, HBD 2, PSA 106.34, QED 0.34
Compound (SMILES): O=C(N[C@@H](CCCn1cc(-c2ccc(C(F)(F)F)cc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: OEFVQIUYYWZFFZ-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 550.54, ALogP 5.74, HBA 6, HBD 2, PSA 106.34, QED 0.28
Compound (SMILES): O=C(N[C@@H](CCCn1cc(-c2ccc(Br)cc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: LYHKQAFVCYVOFB-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 561.44, ALogP 5.48, HBA 6, HBD 2, PSA 106.34, QED 0.28
Compound (SMILES): O=C(N[C@@H](CCCn1cc(-c2ccc(I)cc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: JGNDLRZJCLANMH-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 608.44, ALogP 5.32, HBA 6, HBD 2, PSA 106.34, QED 0.25
Compound (SMILES): COc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1
InChIKey: YIYDPFAVOAOMAW-SANMLTNESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 512.57, ALogP 4.73, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1
InChIKey: WSTXXFRRXUUZFV-NDEPHWFRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: IC50 = 57360 nM (pChEMBL 4.239999771118164)
Descriptors: MW 597.67, ALogP 6.06, HBA 8, HBD 3, PSA 144.67, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CKSRAOBUGISLEI-WYDXDUKVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: IC50 = 14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 1563.77
Compound (SMILES): NCCCCN(C[C@@H]1CN(Cc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: FSFDEFLPJSVACO-ZEQRLZLVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.61, ALogP 2.97, HBA 5, HBD 2, PSA 57.42, QED 0.63
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(C)c4C3=O)nc3ccccc3c2=O)cc1
InChIKey: RRBQEHWNRRTKQE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Florescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the Examples had activity in reference assays by exhibiting their ability to inhibit the hydrolysis of the phosphate ester bond of a cyclic nucleotide. Any compound exhibiting a Ki (inhibitory constant) below 1 uM would be considered a PDE10 inhibitor as defined herein.In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.47, ALogP 3.54, HBA 6, HBD 0, PSA 81.5, QED 0.44
Compound (SMILES): O=c1c2ccc(Cl)cc2sc2c(N3CCNCC3)nc3ccccc3c12
InChIKey: FNEFMBLKZVMMCU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human recombinant topoisomerase 1 assessed as blocking of supercoiled pHOT DNA relaxation incubated for 25 mins at 37 degC by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.89, ALogP 4.03, HBA 5, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(O)c4C3=O)nc3ccccc3c2=O)cc1
InChIKey: DFBDMARQYSCXEH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Florescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the Examples had activity in reference assays by exhibiting their ability to inhibit the hydrolysis of the phosphate ester bond of a cyclic nucleotide. Any compound exhibiting a Ki (inhibitory constant) below 1 uM would be considered a PDE10 inhibitor as defined herein.In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.44, ALogP 2.94, HBA 7, HBD 1, PSA 101.73, QED 0.48
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3ncccc3c2=O)cc1
InChIKey: OBSXIRUUXCKNBK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Florescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the Examples had activity in reference assays by exhibiting their ability to inhibit the hydrolysis of the phosphate ester bond of a cyclic nucleotide. Any compound exhibiting a Ki (inhibitory constant) below 1 uM would be considered a PDE10 inhibitor as defined herein.In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence.
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 484.51, ALogP 3.42, HBA 8, HBD 0, PSA 103.62, QED 0.37
Compound (SMILES): CCCN(C)C(=O)c1cc(NC)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: NIPBMFGYDVDWRN-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 638.83, ALogP 4.27, HBA 7, HBD 3, PSA 128.28, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: DKUSRMFFDFERMC-JHOUSYSJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 637.84, ALogP 5.01, HBA 6, HBD 2, PSA 116.25, QED 0.22
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIKey: KSIMBQNDIBGKTO-IBGZPJMESA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 505.41, ALogP 5.63, HBA 5, HBD 2, PSA 88.49, QED 0.31
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3c(F)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIKey: KGXUYHBAURWZMJ-IBGZPJMESA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.95, ALogP 5.11, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3c(C)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIKey: JDORRWMUAYXTNT-NRFANRHFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.99, ALogP 5.28, HBA 5, HBD 2, PSA 88.49, QED 0.34
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3C(F)(F)F)c3ccccc3)[nH]c2cc1C
InChIKey: CMDSJCQVWKKDCI-IBGZPJMESA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 538.96, ALogP 5.99, HBA 5, HBD 2, PSA 88.49, QED 0.28
Compound (SMILES): COc1cc(-n2cnnc2)cc(Cl)c1C(=O)NC[C@@H](c1ccccc1)c1nc2cc(C)c(C)cc2[nH]1
InChIKey: HQBXONCZYNQXOV-FQEVSTJZSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 500.99, ALogP 4.98, HBA 6, HBD 2, PSA 97.72, QED 0.33
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)n1
InChIKey: ROGMQNZMQLOXHY-FQEVSTJZSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.44, ALogP 5.94, HBA 5, HBD 2, PSA 88.49, QED 0.29
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3F)[nH]c2cc1C
InChIKey: BYYAUHMMRCCKIM-FQEVSTJZSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 488.95, ALogP 5.11, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccc(F)c3)[nH]c2cc1C
InChIKey: DODKGSWLLGLPMY-NRFANRHFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 488.95, ALogP 5.11, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccc(F)cc3)[nH]c2cc1C
InChIKey: VJIXRSBZGUCQAV-NRFANRHFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 488.95, ALogP 5.11, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccnc3)[nH]c2cc1C
InChIKey: BNYOBGUOAGYRBI-FQEVSTJZSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 471.95, ALogP 4.37, HBA 6, HBD 2, PSA 101.38, QED 0.38
Compound (SMILES): Cc1coc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(CO)cc3)c2)n1
InChIKey: PQWSVCGBIGOYSI-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 662.81, ALogP 3.8, HBA 8, HBD 3, PSA 153.28, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)N(C)Cc3nc(C)oc3C)c2)cc1
InChIKey: VYTQZAGDUBREEP-QWOOXDRHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 690.86, ALogP 4.93, HBA 8, HBD 2, PSA 142.28, QED 0.18
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4cc(C)c(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: XNRMGZOBNAJOGX-SFHVURJKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 557.84, ALogP 6.42, HBA 5, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)[nH]c2cc1Cl
InChIKey: TYWWABBJXVGGPH-KRWDZBQOSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 573.84, ALogP 6.12, HBA 6, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: FOHVKOZKLHOUOO-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 20720 nM (pChEMBL 4.679999828338623)
Descriptors: MW 543.82, ALogP 6.11, HBA 5, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(C)cc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: GUQYDHZACNNLCK-IBGZPJMESA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 557.84, ALogP 6.42, HBA 5, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4[nH]c(C)nc4c3)c(Cl)c2)n1
InChIKey: HERLNGSHQVSJKT-FQEVSTJZSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 523.4, ALogP 5.77, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3cnc4[nH]c(C)cc4c3)c(Cl)c2)n1
InChIKey: XOUKLLHCTCVPNS-NRFANRHFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 523.4, ALogP 5.77, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(F)ccc(C)c4c(=O)[nH]3)c(Cl)c2)n1
InChIKey: JKMOLEWKZMQMRF-SFHVURJKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 569.4, ALogP 5.27, HBA 6, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3cc(=O)c4c(C)ccc(F)c4[nH]3)c(Cl)c2)n1
InChIKey: AUHXVFKDJULTCK-IBGZPJMESA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 568.41, ALogP 5.87, HBA 5, HBD 2, PSA 92.67, QED 0.27
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4c(C)ccc(F)c4n3)c(Cl)c2)n1
InChIKey: FVHANSCTSMEQER-NRFANRHFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 552.41, ALogP 6.58, HBA 5, HBD 1, PSA 72.7, QED 0.26
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WIAXFFNFTIOWHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of low pH-induced activation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 518.6, ALogP 5.67, HBA 4, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JQZMWSZSMXCCMZ-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of NADA-induced activation by FLIPR assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 532.63, ALogP 6.06, HBA 4, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): O=S(=O)(NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: XTURHBZXAJOBEO-AXHNFQJDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 561.93, ALogP 3.52, HBA 6, HBD 1, PSA 98.77, QED 0.56
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)c2ccnn2-c2ccccc2)cc1Cl
InChIKey: WLMCTOBMFJPCQP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.31, ALogP 3.38, HBA 4, HBD 3, PSA 114.4, QED 0.41
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)c2cccn2-c2ccccc2)cc1Cl
InChIKey: CVROYKIOIYVWGI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.32, ALogP 3.99, HBA 3, HBD 3, PSA 101.51, QED 0.41
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccccc2)cc1Cl
InChIKey: BCQSEFIOHSNABX-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 448.35, ALogP 3.55, HBA 3, HBD 3, PSA 99.82, QED 0.48
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@H]2CCCN2c2ccccc2)cc1Cl
InChIKey: BCQSEFIOHSNABX-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 448.35, ALogP 3.55, HBA 3, HBD 3, PSA 99.82, QED 0.48
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)OCc2ccccc2)cc1Cl
InChIKey: YOXYQRSJPPMEJG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 409.27, ALogP 3.69, HBA 3, HBD 3, PSA 105.81, QED 0.52
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)N[C@@H](C)c2ccccc2)cc1Cl
InChIKey: PEMUPQXTGRRHPC-NSHDSACASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 422.32, ALogP 3.83, HBA 2, HBD 4, PSA 108.61, QED 0.43
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)N[C@H]2CCc3ccccc32)cc1Cl
InChIKey: RIXVBKVNCRGTKJ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 434.33, ALogP 3.75, HBA 2, HBD 4, PSA 108.61, QED 0.43
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)N[C@H]2CCCc3ccccc32)cc1Cl
InChIKey: HUJGZCRWHCDGCX-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.35, ALogP 4.14, HBA 2, HBD 4, PSA 108.61, QED 0.42
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccc(C)cc2)cc1Cl
InChIKey: PBOBULCZNUVQFB-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.38, ALogP 3.86, HBA 3, HBD 3, PSA 99.82, QED 0.46
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)cc1Cl
InChIKey: WDSDCADUXDBTFF-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 482.8, ALogP 4.21, HBA 3, HBD 3, PSA 99.82, QED 0.44
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccc(F)cc2)cc1Cl
InChIKey: VLUDMIQMJKXOMK-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.34, ALogP 3.69, HBA 3, HBD 3, PSA 99.82, QED 0.46
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: KDSDJZJPLCLBLB-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 516.35, ALogP 4.57, HBA 3, HBD 3, PSA 99.82, QED 0.4
Compound (SMILES): COc1ccc(N2CCC[C@H]2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: PYWXOJOVUASRCD-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 478.38, ALogP 3.56, HBA 4, HBD 3, PSA 109.05, QED 0.43
Compound (SMILES): COc1cccc(N2CCC[C@H]2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)c1
InChIKey: XCMIRMNZMAETLZ-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 478.38, ALogP 3.56, HBA 4, HBD 3, PSA 109.05, QED 0.43