lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1
InChIKey: NYGLSIBLLIHMHR-GHXNOFRVSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 332.36, ALogP 3.98, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S
InChIKey: HZNVHHBVHKJAGC-LKZNJTCTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  2010 nM (pChEMBL 5.697000026702881)
Descriptors: MW 395.51, ALogP 4.14, HBA 4, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): O=C1c2cccc3c4ccccc4n(c23)C(=O)C1(O)O
InChIKey: HLEHVEDLOFUQPL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 267.24, ALogP 1.31, HBA 5, HBD 2, PSA 79.53, QED 0.48
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N)cc3)nc21
InChIKey: SATMQUWVFQUXMV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: TUXQTYDDHNAJKZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)o2)c1
InChIKey: UJCGINKTRBXMAN-VXLYETTFSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 352.31, ALogP 3.39, HBA 7, HBD 2, PSA 130.86, QED 0.39
Compound (SMILES): C=CCN1C(=O)/C(=C\C=C\c2ccco2)C(=O)NC1=S
InChIKey: WAAPMIBRCIPGTL-PGACXJNKSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 288.33, ALogP 1.65, HBA 4, HBD 1, PSA 62.55, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccco1)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: IDKMDDQNTBCOKI-YDFGWWAZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 359.21, ALogP 6.14, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: WILPFKVTYXJQQV-XYGWBWBKSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 612.15, ALogP 5.86, HBA 8, HBD 1, PSA 101.73, QED 0.14
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: BKKZXYQHBNATKO-UQQQWYQISA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR Fluorescence HePTP Assay for Selectivity Study of VHR1 Inhibitors using DiFMUP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1992, AID2004]
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 577.71, ALogP 5.21, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)nc21
InChIKey: APPAUNZXIPSWAS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 575.41, ALogP 2.22, HBA 11, HBD 5, PSA 159.19, QED 0.23
Compound (SMILES): CCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(Br)cc1)C2=O
InChIKey: DWQXEFWBRPBBLX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.16, ALogP 2.15, HBA 5, HBD 1, PSA 92.36, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: KNXQEJUJQOZAKP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 523.42, ALogP 4.43, HBA 7, HBD 1, PSA 83.36, QED 0.43
Compound (SMILES): O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: NOFNCPBHNIIOQB-GZTJUZNOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 481.26, ALogP 4.07, HBA 5, HBD 2, PSA 116.92, QED 0.43
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: VFKFCXZLDLEWAH-PDGQHHTCSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Fluorescence Assay for VHR1 Inhibitors using DiFMUP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.03, ALogP 4.28, HBA 7, HBD 1, PSA 92.5, QED 0.3
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(I)cc3)nc21
InChIKey: OKPRPWYLQUKXFE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 523.16, ALogP 5.65, HBA 5, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCl)cc3)nc21
InChIKey: XOVYHZSDUHWRJV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.76, ALogP 5.22, HBA 6, HBD 2, PSA 88.91, QED 0.38
Compound (SMILES): S=C(Nc1ccc2c(c1)oc1ccccc12)Nc1cccc2ccccc12
InChIKey: SKGABJSNMZQKIB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 368.46, ALogP 6.55, HBA 2, HBD 2, PSA 37.2, QED 0.35
Compound (SMILES): COc1ccc(OC)c2c1C(=O)c1ccccc1C2=O
InChIKey: HWHFKYJAAJPFQF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.27, ALogP 2.48, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: YSZRDGCESQUOBE-XYGWBWBKSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 595.7, ALogP 5.35, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1CCS(=O)(=O)O
InChIKey: CUKZYGAOTUDVNI-ZROIWOOFSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 429.93, ALogP 3.69, HBA 6, HBD 1, PSA 87.82, QED 0.44
Compound (SMILES): CCc1ccc(Cc2cccc3c2CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: HBTMULDGNHXHPS-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.44, ALogP 1, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XLBGHHHXSZPCEK-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.88, ALogP 2.63, HBA 5, HBD 3, PSA 79.15, QED 0.71
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccc(F)cc5)cc4F)c3s2)c1
InChIKey: WBEVSLNQXYPTEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.56, ALogP 6.22, HBA 7, HBD 2, PSA 98.14, QED 0.23
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5OC)cc4F)c3s2)c1
InChIKey: WCHXVWBCCCSTPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.6, ALogP 6.09, HBA 8, HBD 2, PSA 107.37, QED 0.22
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5C(F)(F)F)cc4F)c3s2)c1
InChIKey: XHYQGPMEHCDPLG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 583.57, ALogP 7.1, HBA 7, HBD 2, PSA 98.14, QED 0.15
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC)c3n2)cc1
InChIKey: DZCKHQBHPTXSEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 421.51, ALogP 3.02, HBA 7, HBD 2, PSA 97.2, QED 0.66
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](COC)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VZEQPVKJEYAYPE-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 434.92, ALogP 2.3, HBA 6, HBD 3, PSA 88.38, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCN(C)C)c3n2)cc1
InChIKey: CVMBXWIKSOMGQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.57, ALogP 2.56, HBA 8, HBD 2, PSA 100.44, QED 0.55
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NCCN(C)C)cc3)nc21
InChIKey: UCGFKGIOOUVIOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 464.57, ALogP 2.56, HBA 8, HBD 2, PSA 100.44, QED 0.55
Compound (SMILES): Cc1cc2cc(N/C(=N/[N+](=O)[O-])N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: NEQYJEALGOSBJO-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.5, ALogP 2.29, HBA 5, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): Cc1cc2cc(N/C(=N\C(N)=O)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: NVDVIJNEIDIGBB-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.53, ALogP 2.18, HBA 4, HBD 3, PSA 133.27, QED 0.48
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)N(C)C)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: DXESZQKHAGLMMX-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.59, ALogP 2.78, HBA 4, HBD 2, PSA 110.49, QED 0.51
Compound (SMILES): COc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GUSJZELGWGXGII-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.86, ALogP 1.1, HBA 7, HBD 4, PSA 108.61, QED 0.58
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: OHRKRXVNXLWIQW-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.89, ALogP 1.65, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3cnccn3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: QCFANUTYFQTUHC-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.59, ALogP 2.73, HBA 6, HBD 2, PSA 133.03, QED 0.39
Compound (SMILES): Cc1cc2cc(N/C(=N\S(C)(=O)=O)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: TZESIOICLNCLGQ-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.6, ALogP 2.06, HBA 5, HBD 2, PSA 124.32, QED 0.49
Compound (SMILES): CC(C)c1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FQYRICBVWBCFAW-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.92, ALogP 2.21, HBA 6, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cl
InChIKey: VWYLYBZWOXMNDA-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 471.33, ALogP 2.14, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1
InChIKey: KDUYPOWGFVRREI-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.33, ALogP 2.14, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](COCC(F)(F)F)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SMQTVQABVKKLTA-AREVGRJGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 502.91, ALogP 3.24, HBA 6, HBD 3, PSA 88.38, QED 0.56
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)NC5CCCCC5)cc4F)c3s2)c1
InChIKey: AROLGHDKPPHEQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.62, ALogP 5.89, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): Cc1cc2cc(N/C(=N\S(N)(=O)=O)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: DMMMNEOMZGQUPI-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.59, ALogP 1.31, HBA 5, HBD 3, PSA 150.34, QED 0.42
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1
InChIKey: DYQDTPMXENABAW-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.92, ALogP 1.79, HBA 7, HBD 4, PSA 108.61, QED 0.55
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN(C)C)cc4)cc3)nc21
InChIKey: XHNJXQFICQUYRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 526.65, ALogP 4.59, HBA 8, HBD 2, PSA 100.44, QED 0.36
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN)cc4)cc3)nc21
InChIKey: ODSKIIXTBSXLGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 498.59, ALogP 3.98, HBA 8, HBD 3, PSA 123.22, QED 0.37
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3)nc21
InChIKey: FTRSKAKWKUDZKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 581.73, ALogP 4.27, HBA 9, HBD 2, PSA 103.68, QED 0.33
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OCCN(C)C)cc4)cc3)nc21
InChIKey: PZMZFBMKDSXMES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 556.67, ALogP 4.47, HBA 9, HBD 2, PSA 109.67, QED 0.31
Compound (SMILES): Cc1cc2cc(N/C(=N\S(=O)(=O)c3ccccc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: IWEOWGPCEMNNLJ-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 551.67, ALogP 3.49, HBA 5, HBD 2, PSA 124.32, QED 0.35
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccoc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: BNXJYMMHJNYEHE-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.58, ALogP 3.54, HBA 5, HBD 2, PSA 120.39, QED 0.4
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NYWJAYGVVLWKPQ-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 462.93, ALogP 2.22, HBA 7, HBD 3, PSA 105.45, QED 0.58
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccsc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: HQYPQJGCRYBALL-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 521.64, ALogP 4, HBA 5, HBD 2, PSA 107.25, QED 0.39
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3cnn(C)c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: NDGAWDDCHYCUAK-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.61, ALogP 2.68, HBA 6, HBD 2, PSA 125.07, QED 0.39
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QCZDOSUISNQBSI-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.9, ALogP 2.97, HBA 6, HBD 3, PSA 127.91, QED 0.37
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IXOSKQLJCOSAPH-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.91, ALogP 1.62, HBA 6, HBD 4, PSA 105.17, QED 0.6
Compound (SMILES): O=C(CC(=O)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1)Nc1ccccc1
InChIKey: QWVYEFCLRGZMJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.45, ALogP 5.2, HBA 5, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: SUYDWRHGHAJQHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 529.55, ALogP 5.16, HBA 8, HBD 2, PSA 115.21, QED 0.21
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: AUXKCHHCFDLRBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 470.54, ALogP 3.92, HBA 8, HBD 2, PSA 110.09, QED 0.45
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3cccc(Cl)c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: DAYOFUOSHATVFV-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.06, ALogP 4.6, HBA 4, HBD 2, PSA 107.25, QED 0.36
Compound (SMILES): COC(=O)c1cccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: LAMHIKNPNKNLPR-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 573.65, ALogP 3.73, HBA 6, HBD 2, PSA 133.55, QED 0.26
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3cccc(C(N)=O)c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: GLBUVVRPCGUADW-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 558.64, ALogP 3.04, HBA 5, HBD 3, PSA 150.34, QED 0.31
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3cccc(C(=O)N(C)C)c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: ODBTVRLLCISOAK-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 586.69, ALogP 3.64, HBA 5, HBD 2, PSA 127.56, QED 0.33
Compound (SMILES): COC(=O)c1ccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: WMBQKZMDBWGVFW-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 573.65, ALogP 3.73, HBA 6, HBD 2, PSA 133.55, QED 0.26
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)O)cc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: QRLFWIYNTVCZJR-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.62, ALogP 3.64, HBA 5, HBD 3, PSA 144.55, QED 0.31
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(N)=O)cc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: VYFGLKBHKWDOLX-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.64, ALogP 3.04, HBA 5, HBD 3, PSA 150.34, QED 0.31
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)N(C)C)cc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: HQELRIBHZVBUAS-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 586.69, ALogP 3.64, HBA 5, HBD 2, PSA 127.56, QED 0.33
Compound (SMILES): COC(=O)c1ccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)nc1
InChIKey: OXNNNLQIYQFBKE-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 574.64, ALogP 3.12, HBA 7, HBD 2, PSA 146.44, QED 0.26
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3nnn(C)n3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: IXWTWZLZTBMNNQ-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 521.58, ALogP 1.47, HBA 8, HBD 2, PSA 150.85, QED 0.38
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc[n+]([O-])c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: LBOFATLQBXVRSA-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.6, ALogP 2.58, HBA 5, HBD 2, PSA 134.19, QED 0.22
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3cncc(C(N)=O)c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: IBABQVTVKGTVDW-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 559.63, ALogP 2.44, HBA 6, HBD 3, PSA 163.23, QED 0.31
Compound (SMILES): COc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1
InChIKey: NMIAHKXHSRQASU-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.89, ALogP 1.4, HBA 7, HBD 4, PSA 108.61, QED 0.57
Compound (SMILES): CCc1ccc(C(=O)c2c(Cl)ccc3c2CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XJXAHMPHRVZWNO-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 434.87, ALogP 1.29, HBA 7, HBD 4, PSA 116.45, QED 0.54
Compound (SMILES): O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1)Nc1ccccc1
InChIKey: QMEPZWHCBROEIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.57, ALogP 5.43, HBA 6, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5F)cc4F)c3s2)c1
InChIKey: PNZXGVDDWVRAON-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 533.56, ALogP 6.22, HBA 7, HBD 2, PSA 98.14, QED 0.23
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21
InChIKey: HNNBGLRKAYUYCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 499.58, ALogP 4.02, HBA 8, HBD 3, PSA 117.43, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cn1
InChIKey: NPLZSLFSOASJNF-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 530.63, ALogP 3.65, HBA 5, HBD 2, PSA 120.14, QED 0.38
Compound (SMILES): Cc1cc(F)ccc1Cc1cc2c(cc1Cl)CO[C@]21O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ABOCVRMZOWDYSN-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.85, ALogP 1.54, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5cccc(F)c5)cc4F)c3s2)c1
InChIKey: YLOWYMLGKQEHQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.56, ALogP 6.22, HBA 7, HBD 2, PSA 98.14, QED 0.23
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5O)cc4F)c3s2)c1
InChIKey: ZSXQYYKWSXJOSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 531.57, ALogP 5.78, HBA 8, HBD 3, PSA 118.37, QED 0.17
Compound (SMILES): CC(=O)/N=C(\Nc1ccc2oc(C)cc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: WHZAETQIRWBIBK-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.54, ALogP 2.65, HBA 4, HBD 2, PSA 107.25, QED 0.54
Compound (SMILES): CCc1ccc(C(F)(F)c2c(Cl)ccc3c2CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GVWFIVYGZRMKCD-KQDNOMNESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.87, ALogP 2.2, HBA 6, HBD 4, PSA 99.38, QED 0.56
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6)CC5)cc4F)c3s2)c1
InChIKey: QATOHKJFHXOHIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.61, ALogP 6.47, HBA 7, HBD 2, PSA 98.14, QED 0.22
Compound (SMILES): CN(C)CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: NIHHQWZEUOCDGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 513.61, ALogP 3.46, HBA 9, HBD 2, PSA 113.33, QED 0.39
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)nc4)cc3)nc21
InChIKey: VKSCSFHLPAAEGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 568.69, ALogP 3.67, HBA 10, HBD 2, PSA 116.57, QED 0.36
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CCO)cc4)cc3)nc21
InChIKey: ATLHTKSZGMIXLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 513.6, ALogP 4.06, HBA 8, HBD 3, PSA 117.43, QED 0.34
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NN(C)C)cc4)cc3)nc21
InChIKey: UDAWZLGMHSEQAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 555.64, ALogP 3.73, HBA 9, HBD 3, PSA 129.54, QED 0.29
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NN5CCCC5)cc4)cc3)nc21
InChIKey: QWUNRYMMAGVRMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 581.68, ALogP 4.27, HBA 9, HBD 3, PSA 129.54, QED 0.3
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)cc4)cc3)nc21
InChIKey: MHEFFNLOVMOWPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 554.66, ALogP 4.36, HBA 9, HBD 2, PSA 109.67, QED 0.36
Compound (SMILES): C1=C(c2ccccc2)CC2CCC1N2
InChIKey: VHBRUQHAUJNUAM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 1222 nM (pChEMBL 5.909999847412109)
Descriptors: MW 185.27, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Fc1ccc(C2=CC3CCC(C2)N3)cc1
InChIKey: LKSXLNMBLGXHQS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 203.26, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(Cl)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: QOJWZANXROFNQS-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.05, ALogP 3.99, HBA 5, HBD 2, PSA 120.14, QED 0.28
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)O)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: SMLNDPGQWMLXAK-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 560.61, ALogP 3.04, HBA 6, HBD 3, PSA 157.44, QED 0.3
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(N)=O)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: VUXWOZNVRFWGIQ-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 559.63, ALogP 2.44, HBA 6, HBD 3, PSA 163.23, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cn1
InChIKey: IFHTTXSATPHTDC-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 573.65, ALogP 2.7, HBA 6, HBD 3, PSA 149.24, QED 0.3
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)N(C)C)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: YLSKCQOVDOZHTQ-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.68, ALogP 3.04, HBA 6, HBD 2, PSA 140.45, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QTQZWEARHDHMMW-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 18745 nM (pChEMBL 4.730000019073486)
Descriptors: MW 402.44, ALogP 0.83, HBA 7, HBD 4, PSA 108.61, QED 0.59
Compound (SMILES): CCOc1cc(F)ccc1Cc1cc2c(cc1Cl)CO[C@]21O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: PAPVNWVUQAJZFR-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 1.63, HBA 7, HBD 4, PSA 108.61, QED 0.54
Compound (SMILES): CCc1ccc(C2(c3c(Cl)ccc4c3CO[C@]43O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2)cc1
InChIKey: KUEXHXGIDKHGTC-YVTYUBGGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.93, ALogP 2.14, HBA 6, HBD 4, PSA 99.38, QED 0.57
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(NC)nc4)cc3)nc21
InChIKey: ARKRGLDVMPXTLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 499.58, ALogP 3.96, HBA 9, HBD 3, PSA 122.12, QED 0.36
Compound (SMILES): Cc1cc2cc(/N=C(/NC(=O)c3cccnc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: GNYXHJVKEWBHAI-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.6, ALogP 3.15, HBA 6, HBD 2, PSA 120.14, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XIDXYMQKEBBXHI-AREVGRJGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 448.94, ALogP 2.39, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): OC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(OC(F)(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DFJTUSPBDWHFKT-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 476.83, ALogP 1.99, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)c1
InChIKey: QHIKHPOSGIFPMN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.6, ALogP 6.1, HBA 7, HBD 1, PSA 89.35, QED 0.25
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N(C)C)nc4)cc3)nc21
InChIKey: ZRLCNRCZZGRZFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 513.61, ALogP 3.99, HBA 9, HBD 2, PSA 113.33, QED 0.4
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3)nc21
InChIKey: RCWCYHYCUNPFSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 555.64, ALogP 3.76, HBA 10, HBD 2, PSA 122.56, QED 0.37
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OCCN5CCOCC5)nc4)cc3)nc21
InChIKey: LSPYTXAQSKEIJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 599.7, ALogP 3.63, HBA 11, HBD 2, PSA 131.79, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WUEOKKVPVLUFPP-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.89, ALogP 1.49, HBA 7, HBD 4, PSA 108.61, QED 0.56
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)C1
InChIKey: DDYSIXDGDGDTAO-HXUWFJFHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 561.64, ALogP 4.97, HBA 7, HBD 2, PSA 103.87, QED 0.29