lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of Jnk1a1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MELK
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of Jnk2a2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8210 nM (pChEMBL 5.085999965667725)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PKN2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of Limk1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Inhibition of MK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38 delta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CC1=NN(c2ccccn2)C(=O)C1
InChIKey: YRMYSKQWKJIJMR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1-YFP/SHP-2-CFP and measured by FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 175.19, ALogP 1.19, HBA 3, HBD 0, PSA 45.56, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)c1ccc[nH]1
InChIKey: MZPAQCAPWLAKSD-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 186.21, ALogP 2.27, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of Cdk5/p25
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of Cdk5/p25
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of Cdk5/p25
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): COc1ccccc1Cn1c(=O)n(-c2cccc(C#N)c2)c2nc(NC3CC3)ncc21
InChIKey: FJOFZPIYAYYCHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2587 nM (pChEMBL 5.590000152587891)
Descriptors: MW 412.45, ALogP 3.09, HBA 8, HBD 1, PSA 97.76, QED 0.52
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CC2)c2ccccc2)CC1
InChIKey: QJNMZPAPGPGAOX-IMMUGOHXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 423.61, ALogP 4.39, HBA 5, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCCC2)c2ccccc2)CC1
InChIKey: LRVJJFXKYYDGHP-KUXBLMNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.137 nM (pChEMBL 9.859999656677246)
Descriptors: MW 451.66, ALogP 5.17, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCCCC2)c2ccccc2)CC1
InChIKey: QKLFGMIJZHWNQN-UQTORGHUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.513 nM (pChEMBL 9.289999961853027)
Descriptors: MW 465.69, ALogP 5.56, HBA 5, HBD 1, PSA 63.05, QED 0.55
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCOCC2)c2ccccc2)CC1
InChIKey: XZMVBLCUSFQVNY-KUXBLMNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 467.66, ALogP 4.41, HBA 6, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3)ccc2N)n1
InChIKey: YOUJKSRBHSZORZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 325.39, ALogP 4.08, HBA 5, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3F)ccc2N)n1
InChIKey: JUHRRQSPYIVMEW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.38, ALogP 4.22, HBA 5, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cccc(F)c3)ccc2N)n1
InChIKey: ZNNSKSYJFYYUHG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 343.38, ALogP 4.22, HBA 5, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccc(F)cc3)ccc2N)n1
InChIKey: SUPIDUIYHNMEGY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.38, ALogP 4.22, HBA 5, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): COc1ccccc1Oc1ccc(N)c(C(=O)Nc2nc(C)cs2)c1
InChIKey: SNFSLWVREUYDEZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 355.42, ALogP 4.09, HBA 6, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)cc3)cccc21
InChIKey: BULYMIPCYGNRBI-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(F)c(F)c3)cccc21
InChIKey: XCAHOMVEAASTJJ-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 522.45, ALogP 5.18, HBA 5, HBD 1, PSA 77.4, QED 0.22
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(F)cc3F)cccc21
InChIKey: HIRKCNSEMZUKRJ-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 522.45, ALogP 5.18, HBA 5, HBD 1, PSA 77.4, QED 0.22
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(F)c(Cl)c3)cccc21
InChIKey: XYBBIVJFBMLOCH-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): COc1cc(Nc2c(C(N)=O)cnc3c(OC)cc(S(C)(=O)=O)cc23)ccc1F
InChIKey: VKJMWWJHMVPPNO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.43, ALogP 2.64, HBA 7, HBD 2, PSA 120.61, QED 0.63
Compound (SMILES): Cc1cc(S(C)(=O)=O)cc2c(Nc3cccc(C#N)c3)c(C(N)=O)cnc12
InChIKey: RDLMWCSNDPDGNU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.43, ALogP 2.66, HBA 6, HBD 2, PSA 125.94, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@H](CCC(F)(F)F)c3ccco3)c(=O)c2=O)c1O
InChIKey: HSVHIIPOOKJIBY-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.4, ALogP 3.52, HBA 7, HBD 3, PSA 111.88, QED 0.35
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H](C)F)o1
InChIKey: WWSNTFDUUVNWIC-XHDPSFHLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.42, ALogP 2.85, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): Cc1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H](C)F)c1
InChIKey: PXRGDKPMOBTHFQ-XHDPSFHLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.42, ALogP 2.85, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): C[C@H](F)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1
InChIKey: GAXCFOGLVNGOBY-IINYFYTJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.39, ALogP 2.54, HBA 7, HBD 3, PSA 111.88, QED 0.41
Compound (SMILES): CS(=O)(=O)O.Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N
InChIKey: AXPDMRIZARFIGN-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.71, ALogP 1.45, HBA 2, HBD 3, PSA 110.15, QED 0.57
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)N=C(N)N
InChIKey: KQFWCNSFPOWXTB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.71, ALogP 1.45, HBA 2, HBD 3, PSA 110.15, QED 0.57
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2cccc(Cl)c2Cl)nc1C(=O)N=C(N)N
InChIKey: SLWNPKHLONSSII-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.16, ALogP 2.11, HBA 2, HBD 3, PSA 110.15, QED 0.58
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2cc(Cl)ccc2Cl)nc1C(=O)N=C(N)N
InChIKey: OUUVKBWHCPVAMV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.16, ALogP 2.11, HBA 2, HBD 3, PSA 110.15, QED 0.58
Compound (SMILES): CS(=O)(=O)O.Cc1[nH]c(-c2cc(Cl)cc(Cl)c2)nc1C(=O)N=C(N)N
InChIKey: RMIIDDFULHEUPZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 312.16, ALogP 2.11, HBA 2, HBD 3, PSA 110.15, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2C(=O)O)cc1
InChIKey: QVPWBBCBTGSFHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2c(C(=O)O)nnn2-c2ccccc2)cc1
InChIKey: GQIGVMJKZYQSSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nnn(-c3ccccc3)c2C(=O)O)cc1
InChIKey: SBVQOLXKPSHOBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2C(=O)O)c1
InChIKey: UBPSAUWQNXEZQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 466.5, ALogP 5.22, HBA 7, HBD 1, PSA 103.27, QED 0.33
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)cc2F)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: PBJCMSSBVJYMHA-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 475.58, ALogP 5.14, HBA 3, HBD 0, PSA 26.79, QED 0.47
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: MJIOKZJYJYOUKX-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 475.58, ALogP 5.14, HBA 3, HBD 0, PSA 26.79, QED 0.47
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: IZPGXEFOALADKE-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 507.6, ALogP 5.88, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OC
InChIKey: MPXQJBIEYPHEBG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.49, ALogP 5.37, HBA 8, HBD 2, PSA 89.39, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OC
InChIKey: CBIHKNQEUSGCEN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 5.68, HBA 8, HBD 1, PSA 78.39, QED 0.36
Compound (SMILES): CNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1
InChIKey: JMAGQLOPVXHYBU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 5.71, HBA 8, HBD 2, PSA 81.19, QED 0.35
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: SAMQZLCXVPNZIG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3F)c2o1
InChIKey: OQOGBHWUNRAOOD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 468.44, ALogP 5.04, HBA 7, HBD 1, PSA 118.12, QED 0.29
Compound (SMILES): COc1cccc(-c2cc([N+](=O)[O-])cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: PBMKCIIZEGBJQL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 480.48, ALogP 4.91, HBA 8, HBD 1, PSA 127.35, QED 0.27
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(C#N)c3)c2o1
InChIKey: NYEPLLLECMESPU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 475.46, ALogP 4.77, HBA 8, HBD 1, PSA 141.91, QED 0.28
Compound (SMILES): Cc1cccc(-c2cc([N+](=O)[O-])cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: DLKRWIGCXANSMO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.48, ALogP 5.21, HBA 7, HBD 1, PSA 118.12, QED 0.28
Compound (SMILES): COc1cccc(-c2cc(CO)cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: PBRQCWRYSWNUKC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.51, ALogP 4.49, HBA 7, HBD 2, PSA 104.44, QED 0.38
Compound (SMILES): COc1cccc(-c2cc(CN(C)C)cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: VTTUTHTUYFRALO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.58, ALogP 5.06, HBA 7, HBD 1, PSA 87.45, QED 0.34
Compound (SMILES): COc1cccc(-c2cc(C(=O)NN3CCOCC3)cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: DLGBJQBKHJRAGN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 563.61, ALogP 3.97, HBA 9, HBD 2, PSA 125.78, QED 0.3
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1cc2cc(C(=O)NN3CCOCC3)cc(-c3ccccc3)c2o1
InChIKey: DEXSDZQNSUQUAY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 543.02, ALogP 4.75, HBA 7, HBD 2, PSA 92.76, QED 0.32
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3ccccc3)c2o1
InChIKey: OCDYJHKSCLBYLE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 430.47, ALogP 4.86, HBA 6, HBD 1, PSA 98.77, QED 0.44
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(F)C(F)(F)F)cc1
InChIKey: MMYLQVAQWGZWTJ-QRIPLOBPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 459.51, ALogP 3.77, HBA 4, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): CC(O)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)C[C@H]2C)cc1
InChIKey: ABCLLSIJJSYZCJ-TZHYSIJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.52, ALogP 2.07, HBA 5, HBD 1, PSA 73.74, QED 0.82
Compound (SMILES): CC(F)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)C[C@H]2C)cc1
InChIKey: GXBKOWOGUVVAOL-TZHYSIJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 391.51, ALogP 3.05, HBA 4, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(F)F)cc1
InChIKey: ZVBJVIARCWYLQU-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 409.5, ALogP 3.13, HBA 4, HBD 0, PSA 53.51, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2Cc1ccccc1)NO
InChIKey: QYNCCBBQZDWNDI-DTQAZKPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 397.48, ALogP 4.39, HBA 4, HBD 2, PSA 67.15, QED 0.28
Compound (SMILES): COc1cc(Cn2c(CCc3ccccc3)nc3cc(/C=C/C(=O)NO)ccc32)cc(OC)c1OC
InChIKey: QXYMMOVSPDCPIX-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 487.56, ALogP 4.41, HBA 7, HBD 2, PSA 94.84, QED 0.2
Compound (SMILES): CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: KLSHPXPMJUGIDY-JLHYYAGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Histone H3 Acetylation Assay: To determine EC50 where acetylated histone 3 was induced by 50%, Colo205 cells was cultivated in 96 well plate at 1.5×105 cells/well for 24 h. Colo205 cells were subsequently treated with HDAC inhibitors at different doses (in duplicates, 9 doses treatment, 4-fold dilutions from 100 μM). After treatment for 24 h, cells were lysed and the protein concentration was determined.The ELISA plate (immulon 2HB plate, Biolaboratories Pte Ltd) was coated with 4 μg/ml of mouse monoclonal antibody against H3 at 4° C. overnight. After removed mouse monoclonal antibody against H3, the plate was washed with PBS buffer containing 0.05% Tween-20 and blocked with the superblock solution (Pierce Pte Ltd) at 37° C., 1 h. The superblock solution was removed and the plate was washed with the PBS buffer containing 0.05% Tween. The AcH3 peptide, H3 peptide and the protein lysates from treated Colo205 with the HDAC inhibitors were applied. The capture reaction between the primary antibody and the antigen, which is histone 3 in the samples, was carried out at 37° C. for 1 h. After removing the samples, the plate was washed with PBS buffer containing 0.05% Tween. The secondary antibody, 0.5 μg/ml of rabbit polyclonal antibody against AcH3 (Lys9/14), was applied to detect the acetylation H3 in the samples at 37° C. for 1 h. After removing the secondary antibodies, the plate was washed with PBS buffer containing 0.05% Tween. The detection antibody was applied to detect the secondary antibody that captured AcH3 in the samples at 37° C. for 30 min. The substrate, 1-step Turbo TMB (Pierce Pte Ltd) was applied for 30 min until the color was developed. The reaction was stopped using 1M H2SO4. The absorbance was measured at OD450 nm using Spectromax reader (Molecular Devices Corporation, Sunnyvale, Calif.).
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 335.41, ALogP 3.36, HBA 4, HBD 2, PSA 67.15, QED 0.41
Compound (SMILES): O=C(O)CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: SCUBZXXAIAWFNU-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.42, ALogP 2.81, HBA 5, HBD 3, PSA 104.45, QED 0.32
Compound (SMILES): COc1cccc(Cn2c(=O)n(Cc3ccccc3OC)c3cnc(NC4CC4)nc32)c1
InChIKey: SWMYSPAKTVHYON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 9213 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.5, ALogP 3.28, HBA 8, HBD 1, PSA 83.2, QED 0.46
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3)c3cnc(NC4CC4)nc32)c1
InChIKey: OPVBKOIUVGIMIB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 387.44, ALogP 3.21, HBA 7, HBD 1, PSA 73.97, QED 0.55
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3F)c3cnc(NC4CC4)nc32)c1
InChIKey: CFVOANGXCJDVRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 405.43, ALogP 3.35, HBA 7, HBD 1, PSA 73.97, QED 0.53
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3Cl)c3cnc(NC4CC4)nc32)c1
InChIKey: XOAHRUXRHCAEGD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.89, ALogP 3.87, HBA 7, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CC[S+]([O-])CC2)c2ccccc2)CC1
InChIKey: LEHOUXIHBMZBJZ-KDOBJBSRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 499.73, ALogP 4.14, HBA 6, HBD 1, PSA 86.11, QED 0.55
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCS(=O)(=O)CC2)c2ccccc2)CC1
InChIKey: QSODJOCUZUUXMJ-KUXBLMNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 515.72, ALogP 3.81, HBA 7, HBD 1, PSA 97.19, QED 0.57
Compound (SMILES): CC(=O)N1CCC(C(=O)N[C@@H](CC(C)N2CCC(n3c(C)nnc3C(C)C)CC2)c2ccccc2)CC1
InChIKey: IJHNPMJDKOVWNS-YQAGWJQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 508.71, ALogP 4.24, HBA 6, HBD 1, PSA 83.36, QED 0.58
Compound (SMILES): COC(=O)N[C@@H](CC(C)N1CCC(n2c(C)nnc2C(C)C)CC1)c1ccccc1
InChIKey: YQVJZAZAEVJHAM-LFABVHOISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 413.57, ALogP 4.22, HBA 6, HBD 1, PSA 72.28, QED 0.74
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3S(C)(=O)=O)ccc2N)n1
InChIKey: MRQNAGCTLKOZNY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 403.49, ALogP 3.48, HBA 7, HBD 2, PSA 111.38, QED 0.63
Compound (SMILES): CCSc1ccc(N)c(C(=O)Nc2nc(C)cs2)c1
InChIKey: RJTBVUQMPODIAS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 293.42, ALogP 3.4, HBA 5, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3ccccc3)ccc2N)n1
InChIKey: PRUWOCJLEGVIOI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 341.46, ALogP 4.44, HBA 5, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3ccccn3)ccc2N)n1
InChIKey: XGWOVHWNRPREDT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.45, ALogP 3.83, HBA 6, HBD 2, PSA 80.9, QED 0.7
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3ncc[nH]3)ccc2N)n1
InChIKey: WQAJLXRHPKKTDU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.43, ALogP 3.16, HBA 6, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3nccn3C)ccc2N)n1
InChIKey: GIQZMGJQUQFLRK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.45, ALogP 3.17, HBA 7, HBD 2, PSA 85.83, QED 0.71
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)c(F)c3)cccc21
InChIKey: KRIJDZSSADICAX-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)cc3F)cccc21
InChIKey: MNDBWMVLUHQMEA-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(F)cc3Cl)cccc21
InChIKey: LBQYSGQZTAYRCC-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): COc1cccc(Oc2cccc3c2c(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)cn3C)c1
InChIKey: BJEUHNYKRCRIHI-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 516.5, ALogP 4.91, HBA 6, HBD 1, PSA 86.63, QED 0.28
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)[nH]c3cc(C4CCNCC4)ccc23)n1
InChIKey: PEHRQIJQFNPLJC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 387.46, ALogP 4.48, HBA 4, HBD 3, PSA 79.62, QED 0.48
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)[nH]c3cc(C4CCN(CCO)CC4)ccc23)n1
InChIKey: LKPOYAXBCCYMBE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 431.52, ALogP 4.18, HBA 5, HBD 3, PSA 91.06, QED 0.44
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(C4CCNCC4)ccc3c2-c2ccncn2)cc1
InChIKey: PPLHRBRFFFHVTD-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 372.45, ALogP 4.9, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): CN1CCC(c2ccc3c(-c4ccncn4)c(-c4ccc(F)cc4)[nH]c3c2)CC1
InChIKey: PPFKDEGTPWMWRB-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 386.47, ALogP 5.24, HBA 3, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(F)F)o1
InChIKey: OPXPMFMLALQTGS-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 433.41, ALogP 3.14, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): Cc1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(F)F)c1
InChIKey: NICQNGMZJXZBJM-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.41, ALogP 3.14, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): Cc1ccoc1[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)(F)F
InChIKey: DABXGLPZDQYKGO-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.41, ALogP 3.14, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(F)F)c1
InChIKey: QQQUUPHVVBLGTA-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.47, ALogP 3.96, HBA 7, HBD 3, PSA 111.88, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: QGZMEJMSTFJIOM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.74, ALogP 1.46, HBA 3, HBD 3, PSA 119.38, QED 0.59
Compound (SMILES): COc1ccc(F)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: PNYVMDZJDWBYDM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.29, ALogP 0.95, HBA 3, HBD 3, PSA 119.38, QED 0.57
Compound (SMILES): CS(=O)(=O)O.Cc1oc(-c2ccccc2)nc1C(=O)N=C(N)N
InChIKey: ZWYLNLFDIJHNPW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 244.25, ALogP 1.06, HBA 3, HBD 2, PSA 107.5, QED 0.61