lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)Nc1ncccn1
InChIKey: ZUHPARLSVZAEPA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.85, ALogP 2.99, HBA 8, HBD 1, PSA 98.48, QED 0.41
Compound (SMILES): Cn1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1
InChIKey: CVPVAFWWADLNKG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.87, ALogP 2.93, HBA 8, HBD 1, PSA 90.52, QED 0.41
Compound (SMILES): CCCCC(Sc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1nc(C)cs1
InChIKey: XWBDBQOIAAFJDG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.03, ALogP 5.52, HBA 8, HBD 1, PSA 85.59, QED 0.27
Compound (SMILES): COCCC(Sc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1nc(C)cs1
InChIKey: IMPYIOYTNMCHNW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475, ALogP 4.37, HBA 9, HBD 1, PSA 94.82, QED 0.3
Compound (SMILES): COCCOCCC(Sc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1nc(C)cs1
InChIKey: UCAPSJQMCJPDEI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 519.05, ALogP 4.39, HBA 10, HBD 1, PSA 104.05, QED 0.18
Compound (SMILES): Cc1csc(NC(=O)C(Sc2ncnc3c2cnn3-c2ccccc2Cl)c2ccccc2)n1
InChIKey: MZWFEILTEMHKEQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.02, ALogP 5.71, HBA 8, HBD 1, PSA 85.59, QED 0.24
Compound (SMILES): Cc1csc(NC(=O)COc2ncnc3c2cnn3-c2ccccc2Cl)n1
InChIKey: JDRKXBDWRQLPCD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.85, ALogP 3.25, HBA 8, HBD 1, PSA 94.82, QED 0.55
Compound (SMILES): CCCCC(Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1nc(C)cs1
InChIKey: XLXVHERKNSKEAY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 456.96, ALogP 4.81, HBA 8, HBD 1, PSA 94.82, QED 0.41
Compound (SMILES): COCCC(Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C)cn1
InChIKey: QOSFZTVPVNEQRB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.9, ALogP 3.59, HBA 8, HBD 1, PSA 104.05, QED 0.44
Compound (SMILES): COCCC(Oc1ncnc2c1cnn2-c1ccccc1C)C(=O)Nc1ccc(C)cn1
InChIKey: LYWQXVOFIHTNBN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 432.48, ALogP 3.25, HBA 8, HBD 1, PSA 104.05, QED 0.46
Compound (SMILES): COCCC(Oc1ncnc2c1cnn2-c1ccccc1C(F)(F)F)C(=O)Nc1ccc(C)cn1
InChIKey: AMHDUOXZVAFCJB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.45, ALogP 3.96, HBA 8, HBD 1, PSA 104.05, QED 0.4
Compound (SMILES): COCCC(Oc1ncnc2c1cnn2-c1ccccc1OC)C(=O)Nc1ccc(C)cn1
InChIKey: GFGJRYIVRRQONC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.48, ALogP 2.95, HBA 9, HBD 1, PSA 113.28, QED 0.42
Compound (SMILES): COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C)cn1
InChIKey: QOSFZTVPVNEQRB-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 452.9, ALogP 3.59, HBA 8, HBD 1, PSA 104.05, QED 0.44
Compound (SMILES): COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1C(F)(F)F)C(=O)Nc1ccc(C)cn1
InChIKey: AMHDUOXZVAFCJB-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 486.45, ALogP 3.96, HBA 8, HBD 1, PSA 104.05, QED 0.4
Compound (SMILES): COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1OC)C(=O)Nc1ccc(C)cn1
InChIKey: GFGJRYIVRRQONC-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 448.48, ALogP 2.95, HBA 9, HBD 1, PSA 113.28, QED 0.42
Compound (SMILES): OC[C@H](NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: SEVCWNIQSBMQIX-ITGHMWBKSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 282.34, ALogP -1.64, HBA 6, HBD 6, PSA 104.98, QED 0.37
Compound (SMILES): COC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: LBDZNBLTXQQPGI-ZOBORPQBSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 35980 nM (pChEMBL 4.440000057220459)
Descriptors: MW 266.34, ALogP -0.34, HBA 5, HBD 4, PSA 73.75, QED 0.57
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCc1ccccc1)c1ccccc1
InChIKey: KZSSARKFPULSJW-FUMNGEBKSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 68270 nM (pChEMBL 4.170000076293945)
Descriptors: MW 342.44, ALogP 1.23, HBA 5, HBD 4, PSA 73.75, QED 0.58
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCc1cccc(F)c1)c1ccccc1
InChIKey: DJYLNBQRSVBZCR-FUMNGEBKSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 360.43, ALogP 1.37, HBA 5, HBD 4, PSA 73.75, QED 0.57
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1ccccc1F)c1ccccc1
InChIKey: FYORRKSEMNGZQH-DOADOZAASA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 11270 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.43, ALogP 1.2, HBA 6, HBD 4, PSA 82.98, QED 0.39
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1ccc(F)cc1)c1ccccc1
InChIKey: YGVFJBBOHDKSJL-FUMNGEBKSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 376.43, ALogP 1.2, HBA 6, HBD 4, PSA 82.98, QED 0.39
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1cccc(Br)c1)c1ccccc1
InChIKey: RBDJUNYNWRPNQW-FUMNGEBKSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 12810 nM (pChEMBL 4.889999866485596)
Descriptors: MW 437.33, ALogP 1.83, HBA 6, HBD 4, PSA 82.98, QED 0.35
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1ccc(Br)cc1)c1ccccc1
InChIKey: HJBZUCRPUJRIAS-FUMNGEBKSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 15480 nM (pChEMBL 4.809999942779541)
Descriptors: MW 437.33, ALogP 1.83, HBA 6, HBD 4, PSA 82.98, QED 0.35
Compound (SMILES): O=C(NC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccccc1Br
InChIKey: FSSLVXRVIVHSCK-ZSYWTGECSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 434.33, ALogP 1.2, HBA 5, HBD 5, PSA 93.62, QED 0.45
Compound (SMILES): NC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: PTUICKYMXFZVGV-MROZADKFSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 132.16, ALogP -2.36, HBA 4, HBD 4, PSA 78.51, QED 0.32
Compound (SMILES): C[C@@H](O)NC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: ILPLXBQAXZPQTP-MVIOUDGNSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibitory activity towards Alpha-mannosidase from Jack bean
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 176.22, ALogP -2.39, HBA 5, HBD 5, PSA 84.75, QED 0.31
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNC1CCCC1
InChIKey: CAYLVMUUXWDLQS-KXUCPTDWSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 66910 nM (pChEMBL 4.170000076293945)
Descriptors: MW 200.28, ALogP -0.79, HBA 4, HBD 4, PSA 64.52, QED 0.48
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNCC1CCN(Cc2ccccc2)CC1
InChIKey: DRPOVXNOVAPPSV-FGTMMUONSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 43150 nM (pChEMBL 4.369999885559082)
Descriptors: MW 319.45, ALogP 0.18, HBA 5, HBD 4, PSA 67.76, QED 0.6
Compound (SMILES): CCOC(=O)C(CCCOc1cccc(OCCN2CCCC2)c1C(=O)CC)C(=O)OCC
InChIKey: ARWVWIJQQKCICC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 463.57, ALogP 3.66, HBA 8, HBD 0, PSA 91.37, QED 0.17
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21
InChIKey: LJUIOTQUQGYOFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 406.32, ALogP 6.51, HBA 2, HBD 0, PSA 22, QED 0.35
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21
InChIKey: GRWSWDKSCZKGSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.35, ALogP 6.98, HBA 2, HBD 0, PSA 22, QED 0.24
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21
InChIKey: RFJVQUYCUPFOIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 434.38, ALogP 7.29, HBA 2, HBD 0, PSA 22, QED 0.23
Compound (SMILES): CCCn1cc(C(=O)c2ccc(I)c3ccccc23)c2ccccc21
InChIKey: KUTCASZTMNUHMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 439.3, ALogP 6.04, HBA 2, HBD 0, PSA 22, QED 0.28
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(I)c3ccccc23)c2ccccc21
InChIKey: ASORYXQOVKWBMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.32, ALogP 6.35, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(I)c3ccccc23)c2ccccc21
InChIKey: USKZVVYKFRBNFR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 467.35, ALogP 6.82, HBA 2, HBD 0, PSA 22, QED 0.17
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(I)c3ccccc23)c2ccccc21
InChIKey: WRBAYSPOHKRSDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 481.38, ALogP 7.13, HBA 2, HBD 0, PSA 22, QED 0.16
Compound (SMILES): CCCn1cc(C(=O)c2cccc3cccc(Cl)c23)c2ccccc21
InChIKey: RGGYZVGAMKFQSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 347.85, ALogP 6.09, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3cccc(Cl)c23)c2ccccc21
InChIKey: PEEPARIUIZRQHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 361.87, ALogP 6.4, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3cccc(Cl)c23)c2ccccc21
InChIKey: LZLCJWHUCAXUOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 375.9, ALogP 6.87, HBA 2, HBD 0, PSA 22, QED 0.27
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3cccc(Cl)c23)c2ccccc21
InChIKey: OJTBFENWQVPTFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.93, ALogP 7.18, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): CCCn1cc(C(=O)c2cccc3cccc(Br)c23)c2ccccc21
InChIKey: NNIWGZLDWMKECV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.3, ALogP 6.2, HBA 2, HBD 0, PSA 22, QED 0.38
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3cccc(Br)c23)c2ccccc21
InChIKey: UPEVXJDMQLVSFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 406.32, ALogP 6.51, HBA 2, HBD 0, PSA 22, QED 0.35
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3cccc(Br)c23)c2ccccc21
InChIKey: QXZYVJRMQVOOEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 420.35, ALogP 6.98, HBA 2, HBD 0, PSA 22, QED 0.24
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3cccc(Br)c23)c2ccccc21
InChIKey: JPGHESNKHAZUNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 434.38, ALogP 7.29, HBA 2, HBD 0, PSA 22, QED 0.23
Compound (SMILES): CCCn1cc(C(=O)c2cccc3cccc(I)c23)c2ccccc21
InChIKey: UMJSYQSBASNWIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.3, ALogP 6.04, HBA 2, HBD 0, PSA 22, QED 0.28
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3cccc(I)c23)c2ccccc21
InChIKey: CUYUOSQGVMZAHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 453.32, ALogP 6.35, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3cccc(I)c23)c2ccccc21
InChIKey: ODSZGEXNKNBQIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 467.35, ALogP 6.82, HBA 2, HBD 0, PSA 22, QED 0.17
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3cccc(I)c23)c2ccccc21
InChIKey: HSWJMGYBXXWXGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.38, ALogP 7.13, HBA 2, HBD 0, PSA 22, QED 0.16
Compound (SMILES): CCCn1cc(C(=O)c2ccc(F)c3ccccc23)c2ccccc21
InChIKey: LBFQANDXZUXJCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 331.39, ALogP 5.57, HBA 2, HBD 0, PSA 22, QED 0.45
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(F)c3ccccc23)c2ccccc21
InChIKey: KJCSYBCHDUDDQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 345.42, ALogP 5.88, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(F)c3ccccc23)c2ccccc21
InChIKey: HDWMKVHXWFNFQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 359.44, ALogP 6.35, HBA 2, HBD 0, PSA 22, QED 0.29
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(F)c3ccccc23)c2ccccc21
InChIKey: IBCGCPIEVOHYAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 373.47, ALogP 6.66, HBA 2, HBD 0, PSA 22, QED 0.27
Compound (SMILES): CCCn1cc(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21
InChIKey: KGXJBLWHKBDEOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 347.85, ALogP 6.09, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21
InChIKey: ZCBYQTFHEPGBRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 361.87, ALogP 6.4, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21
InChIKey: IUWBHGFOHXVVKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 375.9, ALogP 6.87, HBA 2, HBD 0, PSA 22, QED 0.27
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21
InChIKey: UOKFJJUVHMPGSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 389.93, ALogP 7.18, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): CCCn1cc(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21
InChIKey: WVIZNXOUOCIGAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.3, ALogP 6.2, HBA 2, HBD 0, PSA 22, QED 0.38
Compound (SMILES): CC(C)N(Cc1c[nH]cn1)c1ccccc1Cl
InChIKey: DKGKODPQOYSUGC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(Cl)c1
InChIKey: UQYBANUOFYJXRZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1)c1ccc4ccccc4c1O3)CCCC2
InChIKey: JLCLWWKDILNTDR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 5.98, HBA 3, HBD 1, PSA 48.14, QED 0.39
Compound (SMILES): Cc1ccc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: NOYFWGHMIIUBCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 6.29, HBA 3, HBD 1, PSA 48.14, QED 0.36
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(O)cc1)c1ccc4ccccc4c1O3)CCCC2
InChIKey: WXNVVRPBWAFRSW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 5.69, HBA 4, HBD 2, PSA 68.37, QED 0.38
Compound (SMILES): COc1ccccc1C1c2ccc3ccccc3c2Oc2nc3c(c(N)c21)CCCC3
InChIKey: GRXDSRZJHKMWBO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 408.5, ALogP 5.99, HBA 4, HBD 1, PSA 57.37, QED 0.39
Compound (SMILES): COc1cc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)ccc1O
InChIKey: OJLHQYMZDBCDMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 424.5, ALogP 5.7, HBA 5, HBD 2, PSA 77.6, QED 0.38
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)c(OC)c1
InChIKey: WVOGNNUVYUMTIT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 6, HBA 5, HBD 1, PSA 66.6, QED 0.37
Compound (SMILES): COc1cc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)cc(OC)c1OC
InChIKey: PTNYBRUJEDAMDK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.55, ALogP 6.01, HBA 6, HBD 1, PSA 75.83, QED 0.35
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc([N+](=O)[O-])cc1)c1ccc4ccccc4c1O3)CCCC2
InChIKey: SDDWKMVNUHSMAD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 5.89, HBA 5, HBD 1, PSA 91.28, QED 0.28
Compound (SMILES): Nc1c2c(nc3c1C(c1c(Cl)cccc1Cl)c1ccc4ccccc4c1O3)CCCC2
InChIKey: UCYMJDLWIMOPFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.37, ALogP 7.29, HBA 3, HBD 1, PSA 48.14, QED 0.29
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Cl)c(Cl)c1)c1ccc4ccccc4c1O3)CCCC2
InChIKey: IFYBUPQCUTZITP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.37, ALogP 7.29, HBA 3, HBD 1, PSA 48.14, QED 0.29
Compound (SMILES): COCCN(C)S(=O)(=O)Nc1cc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cnc1Cl
InChIKey: GLCIVEQBDOXJQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 514.4, ALogP 2.5, HBA 10, HBD 3, PSA 161.14, QED 0.36
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)n1
InChIKey: OMAOPVVDUUYSAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 512.38, ALogP 2.26, HBA 10, HBD 3, PSA 161.14, QED 0.42
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: FMNSKWKSXFWJNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.89, ALogP 2, HBA 10, HBD 3, PSA 157.9, QED 0.49
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: BHEMPSVJQFJQIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR using GFP-4EBP as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 465.93, ALogP 1.84, HBA 10, HBD 3, PSA 161.14, QED 0.44
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: JQXMRKGWLJIJAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.96, ALogP 1.61, HBA 11, HBD 3, PSA 170.37, QED 0.4
Compound (SMILES): COCCOc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: LPQNHUUMWHCKNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR using GFP-4EBP as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 480.94, ALogP 2.01, HBA 11, HBD 3, PSA 167.13, QED 0.3
Compound (SMILES): Cc1nc(N)nc(-c2cc(C3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: FLBPZSHGOYHCPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.98, ALogP 2.88, HBA 10, HBD 3, PSA 157.9, QED 0.44
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: GNMXQROCYSRVEQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 505.99, ALogP 1.82, HBA 11, HBD 3, PSA 161.14, QED 0.4
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: ZMAXXRHYLSDAIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 535.03, ALogP 1.67, HBA 11, HBD 3, PSA 164.38, QED 0.36
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(N(C)S(C)(=O)=O)c2)n1
InChIKey: MKRQPBYFQSHXDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.33, ALogP 2.67, HBA 9, HBD 2, PSA 139.88, QED 0.56
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(N)c2)n1
InChIKey: OZAVYIVPURAMCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 328.77, ALogP 2.2, HBA 8, HBD 3, PSA 128.52, QED 0.62
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)n1
InChIKey: MUNMOKXVNKEMSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.92, ALogP 3.56, HBA 9, HBD 3, PSA 148.67, QED 0.35
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: MYQDIPJMQYEWIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 using phosphatidylinositol/phosphatidylserine as substrate after 30 mins by fluorescence-based immunoassay
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.86, ALogP 1.99, HBA 9, HBD 3, PSA 148.67, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)C3CC3)c2)n1
InChIKey: FOVDAQSOCPEZCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.9, ALogP 2.52, HBA 9, HBD 3, PSA 148.67, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: BRCRBCBCOVSRKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.9, ALogP 1.83, HBA 9, HBD 3, PSA 151.91, QED 0.49
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C(C)C)c2)n1
InChIKey: KRDRDADGCWRDPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 463.96, ALogP 2.61, HBA 9, HBD 3, PSA 151.91, QED 0.45
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)n1
InChIKey: AZUIZZBFQBKTCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.94, ALogP 1.61, HBA 10, HBD 3, PSA 161.14, QED 0.44
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: QNTWFBRDSGVBHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 441.3, ALogP 2.64, HBA 9, HBD 3, PSA 148.67, QED 0.51
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1
InChIKey: RBXKFGUMEZSADC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.89, ALogP 2.3, HBA 9, HBD 3, PSA 148.67, QED 0.56
Compound (SMILES): COc1ncc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cc1NS(C)(=O)=O
InChIKey: HXWDVFRJZSNMJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 436.89, ALogP 2, HBA 10, HBD 3, PSA 157.9, QED 0.52
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: KLMZZLVCEDUTEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 using phosphatidylinositol/phosphatidylserine as substrate after 30 mins by fluorescence-based immunoassay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 470.35, ALogP 2.49, HBA 9, HBD 3, PSA 151.91, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)c3cccnc3)c2)n1
InChIKey: ZANRJYMOJHGSLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.36, ALogP 3.47, HBA 10, HBD 3, PSA 161.56, QED 0.33
Compound (SMILES): Oc1ccc(CCc2ccc(F)cc2)c(O)c1
InChIKey: CGKKFBUAZNYSAI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 10 mins
Measurement: IC50 = 49580 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.25, ALogP 3.02, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Oc1ccc(CCc2ccccc2Cl)c(O)c1
InChIKey: ZKIBQXUXFPCWBB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 10 mins
Measurement: IC50 = 33810 nM (pChEMBL 4.46999979019165)
Descriptors: MW 248.71, ALogP 3.54, HBA 2, HBD 2, PSA 40.46, QED 0.87
Compound (SMILES): Oc1ccc(CCc2ccccc2)c(O)c1
InChIKey: ANTLBIMVNRRJNP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 10 mins
Measurement: IC50 = 30560 nM (pChEMBL 4.510000228881836)
Descriptors: MW 214.26, ALogP 2.88, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): Oc1ccc(CCc2ccc(O)cc2O)cc1
InChIKey: ZBYRZPASDFSAJW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 10 mins
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 230.26, ALogP 2.59, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): COc1ccc(CCc2ccc(O)cc2O)cc1
InChIKey: ZGWLVTSVJNAVRK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 10 mins
Measurement: IC50 = 31640 nM (pChEMBL 4.5)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: FRYSRHHJWNBUDF-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Taiwan/3446/2002(H3N2) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 131.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 390.42, ALogP 1.43, HBA 5, HBD 5, PSA 146.76, QED 0.23
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC(=O)N6CCC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WEIGKAABAUAUCW-FJQFRPBRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 701, ALogP 5.25, HBA 8, HBD 2, PSA 100.93, QED 0.35
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6(C)COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: YBYGZSOCKHZBEQ-YGSWVWJQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 673.98, ALogP 5.81, HBA 8, HBD 2, PSA 89.85, QED 0.35
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CNC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: XTXPLOXBIYADOP-DUJBSOEPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 658.97, ALogP 4.99, HBA 8, HBD 3, PSA 92.65, QED 0.35
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: FNNLUWFZABEVSW-QHGBNFBXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 672.99, ALogP 5.33, HBA 8, HBD 2, PSA 83.86, QED 0.38
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C(=O)C(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: SQHVYYMZJPORHJ-YGSWVWJQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 673.98, ALogP 6.2, HBA 7, HBD 2, PSA 97.69, QED 0.33
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: YYIORCLOHYOBOX-SQCCVIJRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 617.91, ALogP 5.65, HBA 7, HBD 2, PSA 80.62, QED 0.4
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: JRHIRSQXDQIOQC-WIEHEXNQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 631.94, ALogP 6.04, HBA 7, HBD 2, PSA 80.62, QED 0.35
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CCOC)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HLADQIZFAZEQAS-PUSSPCMTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 661.97, ALogP 5.67, HBA 8, HBD 2, PSA 89.85, QED 0.33