lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: YGYJEYXHZXOPGM-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 568.48, ALogP 2.87, HBA 7, HBD 3, PSA 128.8, QED 0.38
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4cc(S(C)(=O)=O)ccc34)CC2)c1Cl
InChIKey: LQCZDIMQFUOGJG-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 582.51, ALogP 3.18, HBA 7, HBD 3, PSA 128.8, QED 0.37
Compound (SMILES): Ic1cncc(OC[C@@H]2C=CCN2)c1
InChIKey: JYWJNXYRCZGGOY-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in Sprague-Dawley rat brain homogenate after 75 mins by scintillation counting
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 302.12, ALogP 1.59, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): Fc1ncccc1OC[C@@H]1C=CCN1
InChIKey: GHHQHFNDKOQCRS-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain homogenate
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 194.21, ALogP 1.13, HBA 3, HBD 1, PSA 34.15, QED 0.58
Compound (SMILES): O=C1CC2N(CC3CC3)CCC34CC(=O)C1CC23Cc1ccc(O)cc14
InChIKey: WWZJATZYCGKHLQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 351.45, ALogP 2.61, HBA 4, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4CCC1CC42Cc1ccc(O)cc13
InChIKey: BQPOPACASUDVEO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 337.46, ALogP 3.43, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4C=CC1CC42Cc1ccc(O)cc13
InChIKey: YBGZJSFLDRPPQS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 335.45, ALogP 3.21, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4C[C@@H](O)C1CC42Cc1ccc(O)cc13
InChIKey: LOXFETCCXNYJIL-UKNOQSLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 353.46, ALogP 2.4, HBA 4, HBD 2, PSA 60.77, QED 0.86
Compound (SMILES): O=C1CC23CCN(CC4CC4)C4C[C@H](O)C1CC42Cc1ccc(O)cc13
InChIKey: LOXFETCCXNYJIL-JSCXXUSDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 353.46, ALogP 2.4, HBA 4, HBD 2, PSA 60.77, QED 0.86
Compound (SMILES): COc1cc(-c2nn(C(C)C)cc2-c2ccnc(NC[C@H](C)O)n2)cnc1N
InChIKey: OKBGAVWELCPKEG-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant -mediated MEK phosphorylation
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 383.46, ALogP 2.37, HBA 9, HBD 3, PSA 124, QED 0.57
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(Oc3nc4cccnc4s3)cc2)CC1
InChIKey: IAOKAPHKBSTXCW-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 368.46, ALogP 3.18, HBA 6, HBD 1, PSA 81.34, QED 0.75
Compound (SMILES): c1cnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc2c1
InChIKey: IYYLEPUUSDIAOB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.44, ALogP 4.47, HBA 5, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): c1cc2nc(Oc3ccc(CN4CCCCC4)cc3)sc2cn1
InChIKey: BHZUPLNMJWOMNG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 325.44, ALogP 4.47, HBA 5, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): c1cc2sc(Oc3ccc(CN4CCCCC4)cc3)nc2cn1
InChIKey: DNRBWXQTMZJQIJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 325.44, ALogP 4.47, HBA 5, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): Cc1ccnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc12
InChIKey: CITXJGCYXCNGEY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 339.46, ALogP 4.78, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): Clc1cnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc2c1
InChIKey: VUCBYSIOVDIHHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.88, ALogP 5.12, HBA 5, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): Fc1cnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc2c1
InChIKey: FJZDAINBGFEFNG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 4.61, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): c1cnc2nc(Oc3ccc(OCCN4CCCCC4)cc3)sc2c1
InChIKey: XTCOURRKNYLYQZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 4.35, HBA 6, HBD 0, PSA 47.48, QED 0.66
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: FLPSMGMQYQHPLM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.49, ALogP 3.06, HBA 7, HBD 1, PSA 90.57, QED 0.66
Compound (SMILES): O=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: ARTHMYMZKYCXTE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.55, ALogP 3.95, HBA 7, HBD 0, PSA 67.79, QED 0.56
Compound (SMILES): CC(=O)N1CC2CN(CCOc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1
InChIKey: IDNQVNKCKNBLIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.53, ALogP 3.27, HBA 7, HBD 0, PSA 67.79, QED 0.61
Compound (SMILES): CC(=O)N1CC2CC1CN2CCOc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: JADNQJXGBOGYGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.17, HBA 7, HBD 0, PSA 67.79, QED 0.62
Compound (SMILES): CC(=O)NC1CC2CCC(C1)N2CCOc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: XBQCNPXYQLNNGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.55, ALogP 3.99, HBA 7, HBD 1, PSA 76.58, QED 0.6
Compound (SMILES): c1cnc2nc(Oc3ccc(CCN4CCCCC4)cc3)sc2c1
InChIKey: GCTOKCRXXUDFIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): NC(=O)C1CCN(CCc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: PQEJDGLTRPZMQD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.22, HBA 6, HBD 1, PSA 81.34, QED 0.71
Compound (SMILES): O=C1CCCN1C1CCN(CCc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: XLUUDYWBFNRFSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.55, ALogP 4.11, HBA 6, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): CC(=O)N1CC2CN(CCc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1
InChIKey: UHZDKNPNEPIUEY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 3.44, HBA 6, HBD 0, PSA 58.56, QED 0.65
Compound (SMILES): CC(=O)N1CC2CC1CN2CCc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: QRMXENQNOMHOSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 3.33, HBA 6, HBD 0, PSA 58.56, QED 0.66
Compound (SMILES): CC(=O)NC1CC2CCC(C1)N2CCc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: KVRXDZGSMIJSDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 422.55, ALogP 4.16, HBA 6, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): O=C1CCCN1C1CCN(Cc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: LZLBZTIIVTZXDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 4.07, HBA 6, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): CC(=O)N1CC2CN(Cc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1
InChIKey: MWUSGACKQRXZRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 3.39, HBA 6, HBD 0, PSA 58.56, QED 0.68
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: MYVQRDNUBADNBB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.29, HBA 6, HBD 0, PSA 58.56, QED 0.7
Compound (SMILES): CC(=O)NC1CC2CCC(C1)N2Cc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: QZOOKXDESAXLGB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 4.12, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: OXQZNSJFIPMIBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.18, HBA 6, HBD 1, PSA 81.34, QED 0.75
Compound (SMILES): CCCC[N+]1=C(/C=C/c2ccc(N(CC)CC)cc2)C(C)(C)c2ccccc21.[I-]
InChIKey: YNVCGZRAQOHCEC-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 375.58, ALogP 6.42, HBA 1, HBD 0, PSA 6.25, QED 0.48
Compound (SMILES): C[N+]1=C(/C=C/c2ccc(N3CCCC3)cc2)C(C)(C)c2ccccc21.[I-]
InChIKey: BYUCENOZTGVBAU-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 331.48, ALogP 5.01, HBA 1, HBD 0, PSA 6.25, QED 0.72
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCNC1
InChIKey: MBXBJDNOYYRDNF-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.54, ALogP 3.27, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: BLLBBHLYMYLPPW-XMMPIXPASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 458.57, ALogP 3.76, HBA 7, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): CCN1CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: HKCCVEZCHYRSPJ-RUZDIDTESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 2166 nM (pChEMBL 5.659999847412109)
Descriptors: MW 472.59, ALogP 4.15, HBA 7, HBD 2, PSA 82.62, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(NCCCNC(=O)c3c(Cl)cccc3Cl)n2)cc1
InChIKey: JWRXOIAKTAXUHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 8138 nM (pChEMBL 5.090000152587891)
Descriptors: MW 458.35, ALogP 4.64, HBA 5, HBD 3, PSA 96.01, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(NC3CCCC(NC(=O)c4c(Cl)cccc4Cl)C3)n2)cc1
InChIKey: KWCRWNXTHBZLFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.41, ALogP 5.56, HBA 5, HBD 3, PSA 96.01, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(NCC3CN(C(=O)c4c(Cl)cccc4Cl)C3)n2)cc1
InChIKey: DTVCSYNRPDBHIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.36, ALogP 4.59, HBA 5, HBD 2, PSA 87.22, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4c(Cl)cccc4Cl)c3)n2)cc1
InChIKey: YJLSAFWTHWLPPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.37, ALogP 6.4, HBA 5, HBD 3, PSA 96.01, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4c(Cl)cccc4Cl)n3)n2)cc1
InChIKey: HNZDEBHWPODCPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.35, ALogP 5.8, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4ccccc4Cl)c3)n2)cc1
InChIKey: GCJZCJOWHACAFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.92, ALogP 5.75, HBA 5, HBD 3, PSA 96.01, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4ccccc4)c3)n2)cc1
InChIKey: VQAONYKIVYSXJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.48, ALogP 5.1, HBA 5, HBD 3, PSA 96.01, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3c(CN4CCN(C)CC4)cccc32)c(Br)c1
InChIKey: LARUKQHANGGFKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): CCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccncc2)s1
InChIKey: NLNPEACXOQCIHY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.46, ALogP 4.06, HBA 6, HBD 0, PSA 68.21, QED 0.63
Compound (SMILES): COCCN(C(=O)c1cccc(F)c1)c1nnc(-c2ccc(OC)c(OC)c2)s1
InChIKey: SVDBECKFWQKVRP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.46, ALogP 3.65, HBA 7, HBD 0, PSA 73.78, QED 0.56
Compound (SMILES): COCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccncc2)s1
InChIKey: MYTCZISHASLIHD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 374.85, ALogP 3.55, HBA 6, HBD 0, PSA 68.21, QED 0.66
Compound (SMILES): CCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccc(CCC(=O)O)cc2)s1
InChIKey: BKLMKFYHNSMDHE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.54, ALogP 4.68, HBA 6, HBD 1, PSA 92.62, QED 0.49
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(CCC(=O)O)c(C)c2)s1
InChIKey: VYWIUQZRQGEDKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.56, ALogP 5.43, HBA 5, HBD 1, PSA 83.39, QED 0.47
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CCC(=O)O)cc2C)s1
InChIKey: QNKHCQQCAMURIR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.53, ALogP 5.12, HBA 5, HBD 1, PSA 83.39, QED 0.5
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCC(=O)O)cc2)s1
InChIKey: NBYYZVWTHSGKSU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.52, ALogP 3.97, HBA 6, HBD 2, PSA 95.42, QED 0.49
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCCC(=O)O)cc2)s1
InChIKey: XPQGTRDEACAYGN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.54, ALogP 4.36, HBA 6, HBD 2, PSA 95.42, QED 0.42
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: GJAIOWLYTXRGGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.55, ALogP 4.31, HBA 6, HBD 1, PSA 86.63, QED 0.5
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)C3)cc2)s1
InChIKey: WNCNOVKBUUWQLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 482.58, ALogP 4.7, HBA 6, HBD 1, PSA 86.63, QED 0.48
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)s1
InChIKey: AUALREYQFIXVCC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 5.09, HBA 6, HBD 1, PSA 86.63, QED 0.44
Compound (SMILES): CN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: SXZWLQJVHZTMHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 426.47, ALogP 3.14, HBA 6, HBD 1, PSA 86.63, QED 0.65
Compound (SMILES): CCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: XWZYMSMLWMVTQS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 440.5, ALogP 3.53, HBA 6, HBD 1, PSA 86.63, QED 0.6
Compound (SMILES): CCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: ZUOAULGCZMGYNY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 454.53, ALogP 3.92, HBA 6, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nnc(N(CC4CC4)C(=O)c4ccccc4F)s3)cc2)C1
InChIKey: KBNHRFRZVKOQKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 466.54, ALogP 3.92, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): CC(C)CCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: QHIBMEZMMWHRLJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.58, ALogP 4.55, HBA 6, HBD 1, PSA 86.63, QED 0.48
Compound (SMILES): CCCCN(C(=O)c1ccccc1OC)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: IJBNXIMMWUNDDN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.59, ALogP 4.18, HBA 7, HBD 1, PSA 95.86, QED 0.47
Compound (SMILES): CCCCN(C(=O)c1cccnc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: DVXYNNFOFRJRHX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 451.55, ALogP 3.56, HBA 7, HBD 1, PSA 99.52, QED 0.53
Compound (SMILES): CCCCN(C(=O)Cc1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: HOTURMGVUAZZCJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.59, ALogP 4.1, HBA 6, HBD 1, PSA 86.63, QED 0.49
Compound (SMILES): CCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: UXEZCXRUZCGDNS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.56, ALogP 4.17, HBA 6, HBD 1, PSA 86.63, QED 0.53
Compound (SMILES): CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: TVYFXATVKSLTMW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 485.01, ALogP 4.82, HBA 6, HBD 1, PSA 86.63, QED 0.47
Compound (SMILES): CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2C)s1
InChIKey: WJVCVGQFAYWZRC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 499.04, ALogP 5.13, HBA 6, HBD 1, PSA 86.63, QED 0.44
Compound (SMILES): CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2cc(C)c(CN3CC(C(=O)O)C3)c(C)c2)s1
InChIKey: GMVJHSUZWHWCPE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 513.06, ALogP 5.44, HBA 6, HBD 1, PSA 86.63, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(OCc2nc3cc(C(=O)NCc4ccco4)ccc3[nH]2)cc1
InChIKey: FUCPJOMMNVJFCV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.48, ALogP 4.96, HBA 4, HBD 2, PSA 80.15, QED 0.48
Compound (SMILES): O=C(O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: HYJJDZUNMLTIFK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.49, ALogP 5.31, HBA 3, HBD 2, PSA 75.21, QED 0.61
Compound (SMILES): NC(=O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: PUNUAKCTTAYYNN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.51, ALogP 4.71, HBA 3, HBD 2, PSA 81, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: JSFUNDWSNQBBIY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.56, ALogP 5.31, HBA 3, HBD 1, PSA 58.22, QED 0.6
Compound (SMILES): CC(C)NC(=O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: WDHILFGVZISYPO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.59, ALogP 5.75, HBA 3, HBD 2, PSA 67.01, QED 0.51
Compound (SMILES): O=C(c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1)N1CCCC1
InChIKey: AWINIWVGOSGGPM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.6, ALogP 5.85, HBA 3, HBD 1, PSA 58.22, QED 0.53
Compound (SMILES): O=C(c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1)N1CCCCC1
InChIKey: VOQVIPZSFBVKNT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 469.63, ALogP 6.24, HBA 3, HBD 1, PSA 58.22, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: GDVRNOJTZDCGMJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.61, ALogP 6.86, HBA 3, HBD 2, PSA 67.01, QED 0.32
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: PJEPKDMURRJOBR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.77, ALogP 9.11, HBA 3, HBD 2, PSA 67.01, QED 0.23
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: OUDFBFCLPJQNDU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.64, ALogP 6.54, HBA 3, HBD 2, PSA 67.01, QED 0.31
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: IYMSQGLWZLNQDO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.62, ALogP 5.93, HBA 4, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): O=C(NCc1ccco1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: VPQHHUIIBGAYIZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 481.6, ALogP 6.13, HBA 4, HBD 2, PSA 80.15, QED 0.33
Compound (SMILES): Cc1ccoc1CNC(=O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: MQJHFLHSZQENPV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 495.62, ALogP 6.44, HBA 4, HBD 2, PSA 80.15, QED 0.31
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3[nH]c(COc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc3c2)o1
InChIKey: BFNMGXBMQVBSQL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 495.62, ALogP 6.44, HBA 4, HBD 2, PSA 80.15, QED 0.31
Compound (SMILES): O=C(NC[C@H]1CCCO1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: LDAPSCDGXFXAHJ-VWFFAVBPSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 485.63, ALogP 5.52, HBA 4, HBD 2, PSA 76.24, QED 0.46
Compound (SMILES): O=C(NC[C@@H]1CCCO1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: LDAPSCDGXFXAHJ-GQEVMLRWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 485.63, ALogP 5.52, HBA 4, HBD 2, PSA 76.24, QED 0.46
Compound (SMILES): O=C(NCc1cccs1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: OPDBEZGUQKNXME-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.66, ALogP 6.6, HBA 4, HBD 2, PSA 67.01, QED 0.3
Compound (SMILES): O=C(NCc1ccco1)c1ccc2[nH]c(COc3ccccc3)nc2c1
InChIKey: UNDZDJFSHCHXJO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.37, ALogP 3.66, HBA 4, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): O=C(NCc1ccco1)c1ccc2[nH]c(COc3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: VBTUYVBMTVQLAC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.47, ALogP 5.33, HBA 4, HBD 2, PSA 80.15, QED 0.37
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)Nc4cccc(Cl)c4)[nH]c23)cc1
InChIKey: DWYCGUDGRAMCRE-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human recombinant C-terminal His-tagged PYK2 using ATP as substrate incubated for 1 hr prior to substrate addition
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 541.06, ALogP 7.51, HBA 4, HBD 4, PSA 103.84, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cc1
InChIKey: MEQXGXGOGMJMSK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human recombinant C-terminal His-tagged PYK2 using ATP as substrate incubated for 1 hr prior to substrate addition
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 444.54, ALogP 5.52, HBA 5, HBD 3, PSA 96.86, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCCC4)[nH]c23)cc1
InChIKey: WJAXKYGJMHFGJA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 484.6, ALogP 5.84, HBA 4, HBD 3, PSA 95.05, QED 0.34
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: VQIOLOBSXRKEAP-KIUCONSDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Competitive binding affinity to GFP-HA-fused PLK1 polo box domain expressed in HEK293A cells using biotinylated p-T38 peptide as substrate after 1 hr by ELISA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 839.92, ALogP 0.05, HBA 10, HBD 9, PSA 295.89, QED 0.04
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=O)CCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: LNHXIPPBAPMRIE-AYTHIJHQSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Competitive binding affinity to GFP-HA-fused PLK1 polo box domain expressed in HEK293A cells using biotinylated p-T38 peptide as substrate after 1 hr by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 853.95, ALogP 0.44, HBA 10, HBD 9, PSA 295.89, QED 0.04
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)NCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: UQVVKCSRCFXOOS-KIUCONSDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Competitive binding affinity to GFP-HA-fused PLK1 polo box domain expressed in HEK293A cells using biotinylated p-T38 peptide as substrate after 1 hr by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 839.92, ALogP 0.05, HBA 10, HBD 9, PSA 295.89, QED 0.04
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: WGXULIDEUYMONG-KIUCONSDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Competitive binding affinity to GFP-HA-fused PLK1 polo box domain expressed in HEK293A cells using biotinylated p-T38 peptide as substrate after 1 hr by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 839.92, ALogP 0.05, HBA 10, HBD 9, PSA 295.89, QED 0.04
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cn(CCCCCCCCc2ccccc2)c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: OYUCIHXKLQGOKP-WYEJJTDISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Competitive binding affinity to GFP-HA-fused PLK1 polo box domain expressed in HEK293A cells using biotinylated p-T38 peptide as substrate after 1 hr by ELISA
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 912.03, ALogP 2.74, HBA 10, HBD 8, PSA 271.72, QED 0.04
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cn(CCCCCCCCc2ccccc2)cn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: CZPWZRXIYDNNLI-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Competitive binding affinity to GFP-HA-fused PLK1 polo box domain expressed in HEK293A cells using biotinylated p-T38 peptide as substrate after 1 hr by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Biotin-Ahx-PMQS(pT)PLN-NH2 binding to human N-terminal myc-tagged PLK1 polo-box domain (365 to 653 residues) expressed in HEK293T cells after 1 hr by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: UIYQCJDQBRUFEV-FALOATQWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Biotin-Ahx-PMQS(pT)PLN-NH2 binding to human N-terminal myc-tagged PLK1 polo-box domain (365 to 653 residues) expressed in HEK293T cells after 1 hr by ELISA
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 674.65, ALogP -3.08, HBA 10, HBD 9, PSA 295.47, QED 0.07
Compound (SMILES): O=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccccc1
InChIKey: REIVMIHJPYWQKB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by kinase-glo assay method
Measurement: IC50 = 77200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 335.43, ALogP 5.05, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): O=C1CC(c2ccco2)Sc2ccccc2N1Cc1cccc(Cl)c1
InChIKey: LFSACMMXLPRGDH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by kinase-glo assay method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 369.87, ALogP 5.7, HBA 3, HBD 0, PSA 33.45, QED 0.59
Compound (SMILES): O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]
InChIKey: JRGHTWHRFQCWSR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by kinase-glo assay method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.46, ALogP 5.37, HBA 4, HBD 0, PSA 63.45, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: VCYNKSDLDJSJNH-GHSTUGLDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Non-ATP competitive inhibition of GSK3beta
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1465.65
Compound (SMILES): CCN1C(=O)CC(c2cccs2)Sc2ccccc21
InChIKey: HJIRLVSVEGOTEZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by kinase-glo assay method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.43, ALogP 4.34, HBA 3, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CC(C)N1C(=O)CC(c2cccs2)Sc2ccccc21
InChIKey: WCUJFUIFHQCFCR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by kinase-glo assay method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 4.73, HBA 3, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1
InChIKey: NEIRQYHPKPVOLN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by kinase-glo assay method
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 351.5, ALogP 5.52, HBA 3, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): CC(C)N1C(=O)CC(c2ccco2)Sc2ccccc21
InChIKey: YFQTWGCBQFKDJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by kinase-glo assay method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.38, ALogP 4.26, HBA 3, HBD 0, PSA 33.45, QED 0.83
Compound (SMILES): N#C/C=C1\C=C(c2ccccc2)N=C2Sc3ccccc3N21
InChIKey: CYMAADFHFNZTMW-GXDHUFHOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 23540 nM (pChEMBL 4.630000114440918)
Descriptors: MW 301.37, ALogP 4.42, HBA 4, HBD 0, PSA 39.39, QED 0.73
Compound (SMILES): N#C/C=C1\C=C(c2ccc(Cl)cc2)N=C2Sc3ccccc3N21
InChIKey: JKGAPEFVTREFDL-NTEUORMPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 22010 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.82, ALogP 5.07, HBA 4, HBD 0, PSA 39.39, QED 0.68
Compound (SMILES): N#C/C=C1\C=C(c2ccc(F)cc2)N=C2Sc3ccccc3N21
InChIKey: NPTQZFVINJHZGF-NTEUORMPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 25030 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.36, ALogP 4.56, HBA 4, HBD 0, PSA 39.39, QED 0.72
Compound (SMILES): N#C/C=C1\C=C(c2ccc(Br)cc2)N=C2Sc3ccccc3N21
InChIKey: PIPZIHWTQZQIEP-NTEUORMPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 28160 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.27, ALogP 5.18, HBA 4, HBD 0, PSA 39.39, QED 0.64
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccc(F)cc3)=C/C(=C\C#N)N12
InChIKey: VUDMBPQBPCDMCT-RIYZIHGNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 21120 nM (pChEMBL 4.670000076293945)
Descriptors: MW 349.39, ALogP 4.56, HBA 5, HBD 0, PSA 48.62, QED 0.75
Compound (SMILES): N#C/C=C1\C=C(c2ccc3ccccc3c2)N=C2Sc3ccccc3N21
InChIKey: DQYAUCHYJQATRM-WOJGMQOQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 21190 nM (pChEMBL 4.670000076293945)
Descriptors: MW 351.43, ALogP 5.57, HBA 4, HBD 0, PSA 39.39, QED 0.54
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccc4ccccc4c3)=C/C(=C\C#N)N12
InChIKey: CPSOIMPBKDWRHG-VCHYOVAHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 15940 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.46, ALogP 5.58, HBA 5, HBD 0, PSA 48.62, QED 0.54
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccc(Cl)cc3)=C/C(=C\C#N)N12
InChIKey: SBBQXHNOTBZQRK-RIYZIHGNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 365.85, ALogP 5.08, HBA 5, HBD 0, PSA 48.62, QED 0.7
Compound (SMILES): Cc1ccc(C2=C/C(=C\C#N)N3C(=N2)Sc2ccccc23)cc1
InChIKey: ISBONGPRSZGVKV-XNTDXEJSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 315.4, ALogP 4.73, HBA 4, HBD 0, PSA 39.39, QED 0.71
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccc(C)cc3)=C/C(=C\C#N)N12
InChIKey: HIZQZAZOQLZBOV-OQLLNIDSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 18290 nM (pChEMBL 4.739999771118164)
Descriptors: MW 345.43, ALogP 4.73, HBA 5, HBD 0, PSA 48.62, QED 0.74