lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12
InChIKey: WSXPHOLBCMJTBO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 368.76, ALogP 4.41, HBA 5, HBD 2, PSA 88, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12
InChIKey: ALJWJLNJTKZLHY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 334.31, ALogP 3.76, HBA 5, HBD 2, PSA 88, QED 0.55
Compound (SMILES): CCCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: OPPTYLPEYBJXSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 227.27, ALogP 2.1, HBA 4, HBD 1, PSA 59.39, QED 0.74
Compound (SMILES): COCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: LFEYLOGKMJBODS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate
Measurement: Ki > 1450 nM (pChEMBL 5.839000225067139)
Descriptors: MW 229.24, ALogP 1.29, HBA 5, HBD 1, PSA 68.62, QED 0.73
Compound (SMILES): OCCCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: QMPOOSSNXCXZPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate
Measurement: Ki = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 243.27, ALogP 1.07, HBA 5, HBD 2, PSA 79.62, QED 0.72
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(C2CC2)nn1
InChIKey: RDYFJWQIHCYPRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate
Measurement: Ki = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 225.25, ALogP 2.02, HBA 4, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(C2CCCC2)nn1
InChIKey: IBGBSXSIBQRSNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.31, ALogP 2.8, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(CC2CCCCC2)nn1
InChIKey: LBNUFTOENPMFSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 281.36, ALogP 3.27, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): c1ccc(Cc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: VSVKFEMFAYXZKR-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 2.73, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): c1ccc(CCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: VFGWASLDLFTQPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 289.34, ALogP 2.93, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): c1ccc(CCCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: DCBGVRDAEOIKPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 303.37, ALogP 3.32, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): c1cc2[nH]ncc2cc1-c1c[nH]nn1
InChIKey: MCXNJEWRZUGGHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki = 3554 nM (pChEMBL 5.449999809265137)
Descriptors: MW 185.19, ALogP 1.35, HBA 3, HBD 2, PSA 70.25, QED 0.6
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: GVMDVMPNOAVKJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 275.31, ALogP 2.87, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
InChIKey: VBNPWXWJZJNXEY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.33, ALogP 2.45, HBA 5, HBD 2, PSA 85.41, QED 0.61
Compound (SMILES): Clc1ccccc1Cn1cc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: ONQWJQFYUGAKLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 after 1 hr using biotinylated AL1peptide as substrate
Measurement: Ki = 4153 nM (pChEMBL 5.380000114440918)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Clc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: WVZWFOGYDXWKPT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki = 13142 nM (pChEMBL 4.880000114440918)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Clc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: QLPKEICBTKFRKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 after 1 hr using biotinylated AL1peptide as substrate
Measurement: Ki = 37846 nM (pChEMBL 4.420000076293945)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Fc1ccccc1Cn1cc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: NRDHAKDUAFEDCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4 after 1 hr using biotinylated L15 peptide as substrate
Measurement: Ki = 13090 nM (pChEMBL 4.880000114440918)
Descriptors: MW 293.31, ALogP 3.01, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Fc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: RZLXGZULLYTTFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2 after 1 hr using biotinylated longS peptide as substrate
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 293.31, ALogP 3.01, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Cc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: AZRBHUUEXRGWFH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2 after 1 hr using biotinylated longS peptide as substrate
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 289.34, ALogP 3.18, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Clc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1Cl
InChIKey: WEGHHPFXCHFJFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 after 1 hr using biotinylated AL1peptide as substrate
Measurement: Ki = 20307 nM (pChEMBL 4.690000057220459)
Descriptors: MW 344.2, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Clc1cc(Cl)cc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: YPLADSZZPCZLET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 after 1 hr using biotinylated AL1peptide as substrate
Measurement: Ki = 41538 nM (pChEMBL 4.380000114440918)
Descriptors: MW 344.21, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): c1ccc(Cc2cc(-c3ccc4[nH]ncc4c3)on2)cc1
InChIKey: WKWGFJFNCXAUEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 275.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): Nc1n[nH]c2ccc(-c3cc(Cc4ccccc4)no3)cc12
InChIKey: XFHCSNRQFQRLHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki = 3291 nM (pChEMBL 5.480000019073486)
Descriptors: MW 290.33, ALogP 3.39, HBA 4, HBD 2, PSA 80.73, QED 0.61
Compound (SMILES): CCCc1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: OHLKBSAOSZPTFS-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 227.27, ALogP 3.17, HBA 3, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): CNC(=O)c1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: PYWUGDQVHDHKLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4 after 1 hr using biotinylated L15 peptide as substrate
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 242.24, ALogP 1.58, HBA 4, HBD 2, PSA 83.81, QED 0.71
Compound (SMILES): c1cc2[nH]ncc2cc1-c1cc(CN2CCCCC2)no1
InChIKey: ZTUKHYNMEWPBNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate
Measurement: Ki > 1453 nM (pChEMBL 5.8379998207092285)
Descriptors: MW 282.35, ALogP 3.2, HBA 4, HBD 1, PSA 57.95, QED 0.8
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: KBVAAPQYHHBNTR-RNODOKPDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 320.44, ALogP 4.81, HBA 2, HBD 3, PSA 48.05, QED 0.6
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(F)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: XHPMIULCKXSQTF-FKIZINRSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 338.43, ALogP 4.95, HBA 2, HBD 3, PSA 48.05, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(C)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: HXCGPVMBDWBTBG-LHSJRXKWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 334.46, ALogP 5.12, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): CCc1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: HGJPZVDXODRCRP-RCDICMHDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 348.49, ALogP 5.37, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/O)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: ZNQLLDCABLWAAE-PDGJQUPESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 363.46, ALogP 4.62, HBA 4, HBD 4, PSA 80.64, QED 0.3
Compound (SMILES): CO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: NVEUCWLHZIYXOL-JLTWWTHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 377.49, ALogP 4.79, HBA 4, HBD 3, PSA 69.64, QED 0.45
Compound (SMILES): CCO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: RVNWJSHHOWQTNT-SYWQUHTRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.52, ALogP 5.18, HBA 4, HBD 3, PSA 69.64, QED 0.42
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OC(C)(C)C)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: KYVMBWDMSYIENK-HXVXYLRZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.57, ALogP 5.96, HBA 4, HBD 3, PSA 69.64, QED 0.36
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OCc2ccccc2)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: YENJQTUDPVMEAA-CJJDCIQDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 453.59, ALogP 6.36, HBA 4, HBD 3, PSA 69.64, QED 0.24
Compound (SMILES): C=Cc1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: KNWLEZZYMSWSII-RCDICMHDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 346.47, ALogP 5.45, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=C/C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: FEMGRFJEGDQZBL-XQTZDJHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 371.48, ALogP 5.35, HBA 3, HBD 3, PSA 71.84, QED 0.53
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: WHYJKLKNLKBEKQ-YEJXKQKISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 345.45, ALogP 4.68, HBA 3, HBD 3, PSA 71.84, QED 0.6
Compound (SMILES): CC(=O)/C=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: AZZFDTTVGWXWEX-VTBUKHSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 388.51, ALogP 5.41, HBA 3, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): Cc1c(Cl)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: HYZGNFIJTUJTBY-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1c(F)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: RYQSXLJYWKYPCX-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 338.43, ALogP 4.95, HBA 2, HBD 3, PSA 48.05, QED 0.59
Compound (SMILES): Cc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C
InChIKey: KXNPOCDDDALEBH-LHSJRXKWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 334.46, ALogP 5.12, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cc1c2c(cc(-c3cccc4cc[nH]c34)c1C(F)(F)F)[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: ZMOSJMQBESNCHA-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 388.43, ALogP 5.83, HBA 2, HBD 3, PSA 48.05, QED 0.49
Compound (SMILES): C=Cc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C
InChIKey: PIYPSTIVNHVVBW-RCDICMHDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 346.47, ALogP 5.45, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): C[C@H]1c2c(Cl)c(-c3cccc4cc[nH]c34)cc(F)c2NC(C)(C)[C@@H]1O
InChIKey: LLXFDJBUWABDDG-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.84, ALogP 5.3, HBA 2, HBD 3, PSA 48.05, QED 0.55
Compound (SMILES): C[C@H]1c2cc(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O
InChIKey: FXAJZMRVNZSWPK-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 342.39, ALogP 4.78, HBA 2, HBD 3, PSA 48.05, QED 0.6
Compound (SMILES): C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O
InChIKey: XRYJPXTUVITKHR-ZRNGKTOUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.38, ALogP 4.92, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(Cl)c2NC(C)(C)[C@@H]1O
InChIKey: OKAULKUIKJJWBO-ZRNGKTOUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 376.83, ALogP 5.44, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): C[C@H]1c2c(cc(Cl)c(-c3cccc4cc[nH]c34)c2Cl)NC(C)(C)[C@@H]1O
InChIKey: YGMLWTSGRUHJEE-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.3, ALogP 5.81, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1O
InChIKey: KEOBSGVCNPPEQR-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 342.39, ALogP 4.78, HBA 2, HBD 3, PSA 48.05, QED 0.6
Compound (SMILES): c1cnc2nc(-c3ccc4[nH]ncc4c3)cn2c1
InChIKey: CPGKMMMSMJKHDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 235.25, ALogP 2.27, HBA 4, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): c1ccc(-c2c(-c3ccc4[nH]ncc4c3)nc3ncccn23)cc1
InChIKey: KSDORXSBAJOQKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 311.35, ALogP 3.94, HBA 4, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: LYYSRRLDPCPRDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 215.28, ALogP 2.99, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Nc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: IHKNEMYSHFRMOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): CCNc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: PYHCYHNXLIEWSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 244.32, ALogP 3.12, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: CTJAMSGCMYAVCZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.37, ALogP 4.43, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): c1ccc(CNc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: QVWKRMXAYICTFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 1450 nM (pChEMBL 5.839000225067139)
Descriptors: MW 306.39, ALogP 4.3, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): c1ccc(CCNc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: CULJEMIZFZIMCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 320.42, ALogP 4.34, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)c(-c3ccccc3)s2)cc1
InChIKey: TYVWUBVBBNANOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 368.46, ALogP 6.1, HBA 4, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): c1ccc(CNc2nc(-c3ccc4[nH]ncc4c3)c(-c3ccccc3)s2)cc1
InChIKey: YJSIMMVEIYLSHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 382.49, ALogP 5.97, HBA 4, HBD 2, PSA 53.6, QED 0.39
Compound (SMILES): c1ccn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2c1
InChIKey: GJTDOHMDTQOMGR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2
Measurement: Ki = 2475 nM (pChEMBL 5.610000133514404)
Descriptors: MW 331.42, ALogP 4.62, HBA 4, HBD 2, PSA 58.01, QED 0.58
Compound (SMILES): c1cnc2nc(-c3ccc4[nH]ncc4c3)c(NC3CCCCC3)n2c1
InChIKey: CALAEFSQWBJMDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 332.41, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.59
Compound (SMILES): CC(C)Nc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12
InChIKey: DYSRECIVMDGUQU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): CCCCNc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12
InChIKey: ZAOAKWGRHJIYTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 306.37, ALogP 3.48, HBA 5, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): Clc1ccc(Nc2c(-c3ccc4[nH]ncc4c3)nc3ncccn23)cc1
InChIKey: SENUIYRNLCTXDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 360.81, ALogP 4.67, HBA 5, HBD 2, PSA 70.9, QED 0.49
Compound (SMILES): c1cn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2s1
InChIKey: HENXDAXZQIPSPS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.45, ALogP 4.68, HBA 5, HBD 2, PSA 58.01, QED 0.57
Compound (SMILES): CN(C)CCn1cnc(-c2ccc(F)cc2)c1-c1ccc2[nH]ncc2c1
InChIKey: BMFRTFUXTDHARJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 1450 nM (pChEMBL 5.839000225067139)
Descriptors: MW 349.41, ALogP 3.79, HBA 4, HBD 1, PSA 49.74, QED 0.6
Compound (SMILES): Fc1ccc(-c2ncn(CCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: RVPSPMYVDLPRIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 1450 nM (pChEMBL 5.839000225067139)
Descriptors: MW 391.45, ALogP 3.56, HBA 5, HBD 1, PSA 58.97, QED 0.57
Compound (SMILES): Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: HLFSCVDUUVJVCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 1450 nM (pChEMBL 5.839000225067139)
Descriptors: MW 405.48, ALogP 3.95, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): Fc1ccc(-c2ncn(C3CCN(Cc4ccccc4)C3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: PJNPAVYZHHPABL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 1450 nM (pChEMBL 5.839000225067139)
Descriptors: MW 437.52, ALogP 5.68, HBA 4, HBD 1, PSA 49.74, QED 0.38
Compound (SMILES): O=C1CCOc2cc(OCc3ccc(F)cc3)ccc21
InChIKey: NQSKQOBQOSSMQQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.27, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): O=C1CCOc2cc(COc3ccccc3)ccc21
InChIKey: LOURISIOISPYCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Positive allosteric modulation of human mGlu8 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): O=C(Oc1ccc2c(c1)OCCC2=O)c1ccccc1
InChIKey: NBOAWMUWUXJPTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): CC(C)C(O)(c1ccc2c3c(ccc2c1)C(=O)NC3)c1c[nH]cn1
InChIKey: JJPKQUVDOTUNRO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.38, ALogP 2.7, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(C)[C@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(C)[C@@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(=O)c1nccc2c1[nH]c1ccccc12
InChIKey: NXZSUJKPVSDFNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 2.92, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BXWYQMPOVCJLIS-NOLJZWGESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 431.48, ALogP 2.73, HBA 5, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1
InChIKey: PYXREBXMIVNEAI-FQELHTAISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 408.51, ALogP 3.71, HBA 3, HBD 1, PSA 63.4, QED 0.79
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: AAMGFBVEDVRXBV-WIBUTAKZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 476.51, ALogP 4.73, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: JBPOWPBJAYCLOX-ZWDAVXSWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 433.52, ALogP 3.59, HBA 4, HBD 1, PSA 87.19, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: HQBZXJJJLPCUFA-ZWDAVXSWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.52, ALogP 3.59, HBA 4, HBD 1, PSA 87.19, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FGSQZCONGXWKQY-CFCCAZDESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 423.53, ALogP 3.3, HBA 4, HBD 2, PSA 89.42, QED 0.7
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FFZPNDJBLXYDHE-SOIKWTOOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.51, ALogP 4.61, HBA 4, HBD 1, PSA 72.63, QED 0.57
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C(N)=O)c1
InChIKey: FWKVIWIXXGHRSD-CFCCAZDESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 451.54, ALogP 2.81, HBA 4, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C(N)=O)cc1
InChIKey: IPNXBEZLTRGXIE-CFCCAZDESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.54, ALogP 2.81, HBA 4, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(F)cc1F
InChIKey: PHMVETVDLLQURM-YXKFXFPPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 444.49, ALogP 3.99, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: JDYTXELXHKVAIL-AYPBNUJASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 475.56, ALogP 4.37, HBA 5, HBD 1, PSA 89.43, QED 0.55
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2csnn2)cc1
InChIKey: LFMOFKVNOWMXMZ-YIFZBPKDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.62, ALogP 4.23, HBA 6, HBD 1, PSA 89.18, QED 0.53
Compound (SMILES): O=C(O)CCNCCCc1ccc(OCCCCCc2ccccc2)cc1
InChIKey: LXQCLILJSSCULX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.51, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: VBMPRCMEFUCQPO-SJHORNLWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.6, ALogP 3.94, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: MMFPYPNUFANCKT-ZSTWQFLISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: DQWSENNLMPJNRJ-WHLIWEHUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: YJGRIVQJUHTIGN-KCESLBEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): Cc1[nH]ncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: LAMNDLIMRMDCDY-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.51, ALogP 2.75, HBA 4, HBD 2, PSA 92.08, QED 0.76
Compound (SMILES): Cn1cnc(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: SGRADAQTYSAZBP-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.51, ALogP 2.45, HBA 5, HBD 1, PSA 81.22, QED 0.79
Compound (SMILES): Cc1oncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: SQGLJTKBJURTAA-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.49, ALogP 3.01, HBA 5, HBD 1, PSA 89.43, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)s1
InChIKey: BRLHTCYEDPONCO-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 486.61, ALogP 3.44, HBA 6, HBD 2, PSA 105.39, QED 0.62
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccnc1
InChIKey: SVWPUHXARPXPOH-WIBUTAKZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 409.5, ALogP 3.11, HBA 4, HBD 1, PSA 76.29, QED 0.8
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: JLHWRIRKEBHAQS-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.52, ALogP 3.32, HBA 5, HBD 1, PSA 89.43, QED 0.76
Compound (SMILES): CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1c(C)noc1C
InChIKey: YANSIERJWDUHRY-XFQXTVEOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 441.54, ALogP 3.71, HBA 5, HBD 1, PSA 89.43, QED 0.71
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: PYOJZIDWXSXEQM-QFZRFWILSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 503.62, ALogP 4.89, HBA 5, HBD 1, PSA 89.43, QED 0.47
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XCWPEJRDJHVUNU-OZOXKJRCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.57, ALogP 5.03, HBA 5, HBD 1, PSA 89.43, QED 0.47
Compound (SMILES): CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(C)(=O)=O
InChIKey: HTQUXMHARCVJED-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 360.47, ALogP 2.67, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GJFPOKRDCKMHQY-NQSCKRDGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 422.54, ALogP 3.86, HBA 3, HBD 1, PSA 63.4, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: WBUYZLAIVPLMAB-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.49, ALogP 4, HBA 3, HBD 1, PSA 63.4, QED 0.62
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: ONALMBFBMOZHSN-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 310.39, ALogP 2.87, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: ONALMBFBMOZHSN-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 310.39, ALogP 2.87, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(C)C(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: UADBUNNUDNCSNG-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 338.44, ALogP 3.51, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CN(C(=O)C(C)(C)C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XUVZILXTMHUZNS-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.47, ALogP 3.9, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CN(C(=O)CCN)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NRZHABHJABWKHC-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 339.43, ALogP 2.2, HBA 3, HBD 2, PSA 72.35, QED 0.83
Compound (SMILES): CN(C(=O)CCC(=O)O)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: LURBQPNARFKMJP-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.42, ALogP 2.72, HBA 3, HBD 2, PSA 83.63, QED 0.78
Compound (SMILES): CN(C(=O)c1cccnc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: OPHYBCBINOHLIH-LXGCGDOSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 373.45, ALogP 3.56, HBA 3, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): CN(C(=O)c1csnn1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NDODKZUMWUDXJB-DJSGYFEHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.46, ALogP 3.02, HBA 5, HBD 1, PSA 72.11, QED 0.87
Compound (SMILES): CN(C(=O)c1ccno1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: IDGAWOHGRIKCMX-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 363.41, ALogP 3.15, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): CN(C(=O)c1c[nH]c2ccccc12)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: UBQLHRIDEPRNOO-YBOAYWMSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 411.5, ALogP 4.65, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): Cc1noc(C)c1C(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GZZJGNXXRICIGM-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 391.46, ALogP 3.77, HBA 4, HBD 1, PSA 72.36, QED 0.84
Compound (SMILES): Cn1ccc(C(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)n1
InChIKey: GKRYDWZPJSMUJG-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.45, ALogP 2.9, HBA 4, HBD 1, PSA 64.15, QED 0.87
Compound (SMILES): CCN(C(C)=O)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: HBNPZSOWWHBCOH-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.42, ALogP 3.26, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CC(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XQDSNDVAQICDHA-JMUQELJHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 386.49, ALogP 4.44, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): CC(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XJOZSTAKOGCPHX-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.44, ALogP 4.58, HBA 2, HBD 1, PSA 46.33, QED 0.67
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCC(F)(F)C2)CC1
InChIKey: GBJJZFBVFIXPDI-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 344.4, ALogP 3.73, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCC(F)(F)C2)CC1
InChIKey: GBJJZFBVFIXPDI-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.4, ALogP 3.73, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: DMNMXJKWEZEVSV-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.44, ALogP 3.52, HBA 5, HBD 1, PSA 59.97, QED 0.76
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: DMNMXJKWEZEVSV-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 429.44, ALogP 3.52, HBA 5, HBD 1, PSA 59.97, QED 0.76
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCCCC2)CC1
InChIKey: UBUHLLTVKBEOMA-DKSSEZFCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.44, ALogP 3.88, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCCCC2)CC1
InChIKey: UBUHLLTVKBEOMA-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.44, ALogP 3.88, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): NC(=O)C1CCCN([C@H]2CC[C@@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-AWZJZPIZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84