lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(F)c(Cl)c3)c2C)n1
InChIKey: WYMQGANITXWQQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 358.8, ALogP 4.24, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)Nc3cccc(C)n3)c2C)cc1
InChIKey: UHSJOANGEBDQLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 336.4, ALogP 3.45, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(C(F)(F)F)cc3)c2C)n1
InChIKey: COWWXPQCHYUANA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.37, ALogP 4.46, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)c2C)n1
InChIKey: GQXARJIERBZYNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.81, ALogP 4.1, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1nc(C(=O)Nc2cccc(F)n2)c(C)n1-c1ccc(F)cc1
InChIKey: VIYALWAZTQZAGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 328.32, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): Cc1nc(C(=O)Nc2cccc(C(F)(F)F)n2)c(C)n1-c1ccc(F)cc1
InChIKey: ADBAFBGWAUYPGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 378.33, ALogP 4.29, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cc1nc(C(=O)Nc2cccc(C#N)n2)c(C)n1-c1ccc(F)cc1
InChIKey: VMKJBNMCQMEXND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 335.34, ALogP 3.15, HBA 5, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): Cc1nc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)ccc1F
InChIKey: YZKJBYRDKXPMTG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 342.35, ALogP 3.72, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1nc(C(=O)Nc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
InChIKey: SGGNQTJRZANWCP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 344.78, ALogP 3.93, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(F)cn2)c(C)n1-c1ccc(F)cc1
InChIKey: HMXXMRUSUGUVGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 328.32, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1nc(C(=O)Nc2ccnc(Cl)n2)c(C)n1-c1ccc(F)cc1
InChIKey: XPFKYNBOVJBSDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 345.77, ALogP 3.32, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): Fc1ccc2nc(CCC#Cc3ccccn3)cn2c1
InChIKey: LZXMUJCJAWVHPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 265.29, ALogP 2.85, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CCc1c(C(=O)Nc2cccc(C)n2)nn(C)c1-c1ccccc1
InChIKey: IVKCGSOCXPXQAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 320.4, ALogP 3.61, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1cc(S(=O)(=O)C2CC2)cc(=O)n1[C@@H](CC1CCCC1)C(=O)Nc1ncc(Cl)s1
InChIKey: IAVMXMUGKVSJRB-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.02, ALogP 3.96, HBA 7, HBD 1, PSA 98.13, QED 0.66
Compound (SMILES): Cc1cc(S(=O)(=O)C2CC2)cc(=O)n1[C@@H](CC1CCCCO1)C(=O)Nc1ncc(Cl)s1
InChIKey: HUMNKAYCORIEKL-VYIIXAMBSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.02, ALogP 3.34, HBA 8, HBD 1, PSA 107.36, QED 0.64
Compound (SMILES): CCCCC(C(=O)Nc1nccs1)n1c(C)cc(S(=O)(=O)C2CCCC2)cc1=O
InChIKey: OIODVNCVOJYFHH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.59, ALogP 3.7, HBA 7, HBD 1, PSA 98.13, QED 0.68
Compound (SMILES): Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC1CCCCO1)C(=O)Nc1ncc(Cl)s1
InChIKey: UPWMIUMOXNRYCT-PKHIMPSTSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.07, ALogP 4.12, HBA 8, HBD 1, PSA 107.36, QED 0.6
Compound (SMILES): Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC1CCCCO1)C(=O)Nc1ncc(F)s1
InChIKey: PANUZABGCYBSRN-PKHIMPSTSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.61, ALogP 3.61, HBA 8, HBD 1, PSA 107.36, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)C2CC2)cc(=O)n1[C@@H](CC1CCCC1)C(=O)Nc1ncc(F)s1
InChIKey: DJZFCGOPZXVUQY-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.56, ALogP 3.45, HBA 7, HBD 1, PSA 98.13, QED 0.69
Compound (SMILES): Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1C(CC1CCCCO1)C(=O)Nc1nccs1
InChIKey: HCVHVRCQVFIMNC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.62, ALogP 3.47, HBA 8, HBD 1, PSA 107.36, QED 0.65
Compound (SMILES): Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1C(CC1CCCC1)C(=O)Nc1nccs1
InChIKey: UGPQQXXZGVSIOI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.63, ALogP 4.09, HBA 7, HBD 1, PSA 98.13, QED 0.67
Compound (SMILES): Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1C(CC1CC1)C(=O)Nc1nccs1
InChIKey: LANHGOMVJISQAO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.57, ALogP 3.31, HBA 7, HBD 1, PSA 98.13, QED 0.72
Compound (SMILES): Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1C(CC(C)C)C(=O)Nc1nccs1
InChIKey: QTOXAGVEUWUAJL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.59, ALogP 3.56, HBA 7, HBD 1, PSA 98.13, QED 0.71
Compound (SMILES): Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC1CCCCC1)C(=O)Nc1nccs1
InChIKey: WADVHYJTRIDKDF-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.65, ALogP 4.48, HBA 7, HBD 1, PSA 98.13, QED 0.63
Compound (SMILES): CCS(=O)(=O)c1cc(C)n([C@@H](CC2CCCCC2)C(=O)Nc2nccs2)c(=O)c1
InChIKey: BRCKMIHZZKPPEF-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.59, ALogP 3.56, HBA 7, HBD 1, PSA 98.13, QED 0.71
Compound (SMILES): Cc1cc(S(C)(=O)=O)cc(=O)n1[C@@H](CC1CCCCC1)C(=O)Nc1nccs1
InChIKey: AYVLGZOYFQDBAM-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.56, ALogP 3.17, HBA 7, HBD 1, PSA 98.13, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O)Nc2nccs2)C(=O)C1
InChIKey: VTENDFKKAQZWNF-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.61, ALogP 2.3, HBA 6, HBD 1, PSA 99.68, QED 0.7
Compound (SMILES): O=C(Nc1cccc(Nc2nc3ccccc3[nH]2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: VMWATGHIKLTNHD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 574.73, ALogP 6.69, HBA 5, HBD 3, PSA 85.52, QED 0.16
Compound (SMILES): COc1cccc(NC(=O)NCCC(c2ccccc2)c2ccccc2)c1
InChIKey: PVPVZHWHZNAJCA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.46, ALogP 5.04, HBA 2, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)NCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: ADYHVBFHCFEJKE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.46, ALogP 5.04, HBA 2, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccccc1Cl
InChIKey: OSAQYNVHVWYCOH-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.88, ALogP 5.68, HBA 1, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: FVVUFTXFMCPUAO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.88, ALogP 5.68, HBA 1, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1
InChIKey: WAOBGFCVVZXVFP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.88, ALogP 5.68, HBA 1, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): COC(=O)c1cccc(NC(=O)NCCC(c2ccccc2)c2ccccc2)c1
InChIKey: MAOYLEQQPONTPY-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.47, ALogP 4.82, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: WHQVNXYNPXRVMQ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 402.49, ALogP 5.21, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)NCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: XSEUVUWDJOYAHO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.46, ALogP 5.34, HBA 1, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc(-c2ccccc2)cc1
InChIKey: OBNCRHQEPUHSQY-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.53, ALogP 6.7, HBA 1, HBD 2, PSA 41.13, QED 0.35
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(-c2ccccc2)c1
InChIKey: KMQJVXCGILREEY-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.53, ALogP 6.7, HBA 1, HBD 2, PSA 41.13, QED 0.35
Compound (SMILES): COC(=O)c1cc(NC(=O)NCCC(c2ccccc2)c2ccccc2)ccc1Cl
InChIKey: SANVEQFWSJBIOP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.91, ALogP 5.47, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: IDIQVEYPGKHMSA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.87, ALogP 6.7, HBA 1, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(C(=O)O)c1
InChIKey: KMBNSFUPPWYBSK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.44, ALogP 4.73, HBA 2, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): C[C@@H](NC(=O)NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: CAZBDURCPDIMPA-LJQANCHMSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 358.49, ALogP 5.27, HBA 1, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)NCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: XJMXJAJDYAMOSN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 374.48, ALogP 4.72, HBA 2, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)NCc1ccccc1Cl
InChIKey: HMDKXSRLFBIFGU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.9, ALogP 5.36, HBA 1, HBD 2, PSA 41.13, QED 0.57
Compound (SMILES): COC(=O)c1cccc(N(CCN2CCOCC2)C(=O)NCCC(c2ccccc2)c2ccccc2)c1
InChIKey: AUQKCFBAJJFPSI-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 4.54, HBA 5, HBD 1, PSA 71.11, QED 0.41
Compound (SMILES): COC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CC(C)C)c1
InChIKey: QNSWKJATUSNBHG-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.58, ALogP 6.19, HBA 3, HBD 1, PSA 58.64, QED 0.4
Compound (SMILES): COC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)Cc2ccccc2)c1
InChIKey: CXXMOYDDXQAZNI-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.59, ALogP 6.73, HBA 3, HBD 1, PSA 58.64, QED 0.27
Compound (SMILES): COC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CC(=O)OC(C)(C)C)c1
InChIKey: PYYDFZLYFSWBRU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.61, ALogP 5.87, HBA 5, HBD 1, PSA 84.94, QED 0.37
Compound (SMILES): COC(=O)c1cccc(NC(=O)N(CCC2CCCCC2)CCC(c2ccccc2)c2ccccc2)c1
InChIKey: BOMBPAKGWZYNAC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 7.5, HBA 3, HBD 1, PSA 58.64, QED 0.29
Compound (SMILES): COC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: URHOGHRUMRCESI-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 501.63, ALogP 4.86, HBA 5, HBD 1, PSA 71.11, QED 0.4
Compound (SMILES): COC(=O)c1cccc(NC(=O)N(CCCN2CCOCC2)CCC(c2ccccc2)c2ccccc2)c1
InChIKey: YVVHXAMYKKXSMW-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.65, ALogP 5.25, HBA 5, HBD 1, PSA 71.11, QED 0.35
Compound (SMILES): COC(=O)c1cccc(NC(=O)N(CCCN2CCNCC2)CCC(c2ccccc2)c2ccccc2)c1
InChIKey: XWQQPQNMXNTQJQ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.67, ALogP 4.82, HBA 5, HBD 2, PSA 73.91, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)CC(C)(C)N=C2N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UAEIHBHKPCSSIM-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)C(=O)O)=N1
InChIKey: MRUPOSGQIWSVEY-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.85, ALogP 3.71, HBA 3, HBD 2, PSA 61.69, QED 0.88
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2noc(=O)[nH]2)=N1
InChIKey: XREOSEVJCQGCHE-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.88, ALogP 3.67, HBA 5, HBD 2, PSA 83.28, QED 0.7
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2n[nH]c(=O)[nH]2)=N1
InChIKey: VFPDPDSUNOZPME-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 395.89, ALogP 3.41, HBA 4, HBD 3, PSA 85.93, QED 0.63
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nccc(=O)[nH]2)=N1
InChIKey: RRINRPYMMVSLGD-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 406.92, ALogP 4.08, HBA 4, HBD 2, PSA 70.14, QED 0.69
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc3ccccc3c(=O)[nH]2)=N1
InChIKey: PAZUNXAAGDUPAQ-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 456.98, ALogP 5.23, HBA 4, HBD 2, PSA 70.14, QED 0.44
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)=N1
InChIKey: DQYKHJYAOKSEPD-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.97, ALogP 4.63, HBA 5, HBD 2, PSA 83.03, QED 0.47
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncc(Cl)c(=O)[nH]2)=N1
InChIKey: JSUFHPJCDKHGLH-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 441.36, ALogP 4.73, HBA 4, HBD 2, PSA 70.14, QED 0.62
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncc(C#N)c(=O)[nH]2)=N1
InChIKey: SSQLUPVACAMCTQ-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.93, ALogP 3.95, HBA 5, HBD 2, PSA 93.93, QED 0.65
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncc3ccoc3n2)=N1
InChIKey: QHGKBEUNVIGBBZ-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 430.94, ALogP 5.53, HBA 5, HBD 1, PSA 63.31, QED 0.46
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncc(I)c(=O)[nH]2)=N1
InChIKey: WAHURWKRLNXZOW-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 532.81, ALogP 4.68, HBA 4, HBD 2, PSA 70.14, QED 0.48
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@H]3CC[C@@H]2C3)n1
InChIKey: ADHZHPOKTRHZGT-DXCKQFNASA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 347.38, ALogP 5.07, HBA 3, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1
InChIKey: ZVVXAODXPVWGMF-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human trypsin-like activity of 20S constitutive proteasome using Z-VLR-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3.9, HBA 6, HBD 0, PSA 81.35, QED 0.55
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1
InChIKey: MZPIETOIDSVGGL-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta5 subunit in human MDA-MB-468 cells using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 379.46, ALogP 4.17, HBA 5, HBD 0, PSA 68.46, QED 0.62
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1=O
InChIKey: MGCRJJGSGXAKLX-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.65, ALogP 3.09, HBA 6, HBD 1, PSA 99.68, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)C(=O)C2)c(F)c1
InChIKey: MJTSDOZZWDUAHG-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.64, ALogP 3.4, HBA 6, HBD 1, PSA 99.68, QED 0.62
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2ccco2)CC1=O
InChIKey: OQAZAMYMPJOLLO-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.59, ALogP 2.55, HBA 7, HBD 1, PSA 112.82, QED 0.67
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCN([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)C(=O)C2)c1
InChIKey: IQEWSGVCADHSJJ-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.65, ALogP 3.26, HBA 6, HBD 1, PSA 99.68, QED 0.64
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1=O
InChIKey: VJZMICBNLZRWKH-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 511.07, ALogP 3.61, HBA 6, HBD 1, PSA 99.68, QED 0.61
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1=O
InChIKey: YZZLWFPWUQABMG-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.6, ALogP 3.23, HBA 6, HBD 1, PSA 99.68, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCN([C@@H](CC2CCCCO2)C(=O)Nc2ncc(Cl)s2)C(=O)C1
InChIKey: LMCYTIYYHZPGCK-KIYNQFGBSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.97, ALogP 1.17, HBA 7, HBD 1, PSA 108.91, QED 0.7
Compound (SMILES): O=C(Nc1ncc(Cl)s1)[C@H](CC1CCCCO1)N1CCN(S(=O)(=O)C2CC2)CC1=O
InChIKey: VAGYZRQXTRCDFY-PYMCNQPYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.01, ALogP 1.7, HBA 7, HBD 1, PSA 108.91, QED 0.64
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)C2CCCC2)CC1=O
InChIKey: XDIWPYYDLRTNOH-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 468.65, ALogP 2.84, HBA 6, HBD 1, PSA 99.68, QED 0.66
Compound (SMILES): O=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(S(=O)(=O)C2CC2)CC1=O
InChIKey: UVQDJQMAEVSBJS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.59, ALogP 2.06, HBA 6, HBD 1, PSA 99.68, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCN(C(CC2CCCCC2)C(=O)Nc2nccs2)C(=O)C1
InChIKey: MCVZXAIMSDHSPP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.55, ALogP 1.52, HBA 6, HBD 1, PSA 99.68, QED 0.76
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCCC1)n1cnc2cc(S(=O)(=O)C3CC3)ccc2c1=O
InChIKey: RXQBAWPOTDTXRL-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.59, ALogP 3.55, HBA 8, HBD 1, PSA 111.02, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc2c(=O)n([C@@H](CC3CCCCO3)C(=O)Nc3ncc(F)s3)cnc2c1
InChIKey: KRRKSPQOLQXSNP-RUINGEJQSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.57, ALogP 2.92, HBA 9, HBD 1, PSA 120.25, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(F)s3)cnc2c1
InChIKey: OQCSYLTZRATPKD-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.6, ALogP 3.94, HBA 8, HBD 1, PSA 111.02, QED 0.53
Compound (SMILES): O=C(Nc1ncc(Cl)s1)[C@H](CC1CCCCC1)n1cnc2cc(S(=O)(=O)C3CCCC3)ccc2c1=O
InChIKey: WGLFNEOQPYULNY-NRFANRHFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.12, ALogP 5.37, HBA 8, HBD 1, PSA 111.02, QED 0.42
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCCCC1)n1cnc2ccc(F)cc2c1=O
InChIKey: HETBALZVBPDEQB-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.48, ALogP 4.14, HBA 6, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): Cc1ccc2ncn([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)c(=O)c2c1
InChIKey: BNNFFESNNWERGJ-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.52, ALogP 4.31, HBA 6, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): CNC(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1
InChIKey: HIFGYYPUHYLFJC-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.99, ALogP 4.02, HBA 7, HBD 2, PSA 105.98, QED 0.56
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCCCC1)n1cnc2cc(S(=O)(=O)C3CCCC3)ccc2c1=O
InChIKey: RKMPMLRDRQAFMM-NRFANRHFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 532.66, ALogP 4.86, HBA 8, HBD 1, PSA 111.02, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)C(CC1CCCCC1)n1cnc2ccc(Cl)cc2c1=O
InChIKey: HVKYOUMNZBBQOQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.93, ALogP 4.66, HBA 6, HBD 1, PSA 76.88, QED 0.66
Compound (SMILES): O=C(NC1CC1)c1ccc2c(=O)n(C(CC3CCCCO3)C(=O)Nc3ncc(Cl)s3)cnc2c1
InChIKey: BYIMPUSKSWVQMM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 502, ALogP 3.54, HBA 8, HBD 2, PSA 115.21, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)c(=O)[nH]c2c1
InChIKey: KCUYNWOBILFRDZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 511.03, ALogP 3.35, HBA 8, HBD 2, PSA 130.99, QED 0.52
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCCCC1)n1cnc2ccccc2c1=O
InChIKey: BFQVTQQSJVMVLN-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 4, HBA 6, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)cnc2c1
InChIKey: MOLZLBZIBIWKJC-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.58, ALogP 3.41, HBA 8, HBD 1, PSA 111.02, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1
InChIKey: RRGQZTBCWCTGHA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.02, ALogP 4.55, HBA 7, HBD 2, PSA 105.98, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCCCC1)n1c(=O)[nH]c2ccc(F)cc2c1=O
InChIKey: FWNYYSSFAUKKJU-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.48, ALogP 3.44, HBA 6, HBD 2, PSA 96.85, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)c(=O)[nH]c2c1
InChIKey: QVHADGBSQNHMJB-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.58, ALogP 2.7, HBA 8, HBD 2, PSA 130.99, QED 0.56
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCCCC1)n1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIKey: ADEPLTPJNYYYLP-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.93, ALogP 3.95, HBA 6, HBD 2, PSA 96.85, QED 0.64
Compound (SMILES): COc1ccc2[nH]c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)c(=O)c2c1
InChIKey: DLYIWDJFWWUGFD-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.51, ALogP 3.31, HBA 7, HBD 2, PSA 106.08, QED 0.63
Compound (SMILES): CC(C)C[C@@H](C(=O)Nc1nccs1)n1c(=O)[nH]c2ccccc2c1=O
InChIKey: BQMHATOCVWTFBK-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.42, ALogP 2.37, HBA 6, HBD 2, PSA 96.85, QED 0.73
Compound (SMILES): CC(C)CC(C(=O)Nc1nccs1)n1c(=O)[nH]c2ccccc2c1=O
InChIKey: BQMHATOCVWTFBK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.42, ALogP 2.37, HBA 6, HBD 2, PSA 96.85, QED 0.73
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCCCC1)n1c(=O)[nH]c2ccccc2c1=O
InChIKey: ZTNLFYSEFQEHRT-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.49, ALogP 3.3, HBA 6, HBD 2, PSA 96.85, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O
InChIKey: UWUBCDGFCYUYPR-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.44, ALogP 2.57, HBA 6, HBD 2, PSA 96.85, QED 0.55
Compound (SMILES): CC(C)CC(C(=O)Nc1nccs1)N1Cc2ccccc2C1
InChIKey: NMYXQPWOBPBIAH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.44, ALogP 3.51, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC(C)CC(C(=O)Nc1nccs1)N1CCN(S(C)(=O)=O)CC1
InChIKey: QFSBOZLIKHHNKJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.51, ALogP 1.07, HBA 6, HBD 1, PSA 82.61, QED 0.82
Compound (SMILES): CC(C)CC(C(=O)Nc1nccs1)N1C(=O)c2ccccc2C1=O
InChIKey: IZXCDEWWKJGNOS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.41, ALogP 2.79, HBA 5, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(C)c2c1=O
InChIKey: NVPKGVQJGWHMQP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 211.9 nM (pChEMBL 6.670000076293945)
Descriptors: MW 299.38, ALogP 0.69, HBA 6, HBD 1, PSA 69.08, QED 0.83
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O
InChIKey: YFVCUDXKIKHDGS-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 364.25, ALogP 1.44, HBA 5, HBD 2, PSA 79.94, QED 0.79
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O
InChIKey: BNAMIKLVABDKBQ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 285.35, ALogP 0.68, HBA 5, HBD 2, PSA 79.94, QED 0.8
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ncccn3)c2c1=O
InChIKey: ODXFSPFKAZPSFD-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 377.45, ALogP 0.99, HBA 8, HBD 1, PSA 94.86, QED 0.68
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3c[nH]c4ccccc34)c2c1=O
InChIKey: FOPUOCQAFLKFLE-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 414.51, ALogP 2.68, HBA 6, HBD 2, PSA 84.87, QED 0.5
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3nc4ccccc4[nH]3)c2c1=O
InChIKey: JGDVIUVKNOKGQT-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 415.5, ALogP 2.07, HBA 7, HBD 2, PSA 97.76, QED 0.5
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccnc4ccccc34)c2c1=O
InChIKey: CNEYLOBVMXENIE-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 426.52, ALogP 2.75, HBA 7, HBD 1, PSA 81.97, QED 0.51