lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCO)Cc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIKey: BVJOUMPRQXOAOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.44, ALogP 2.04, HBA 6, HBD 2, PSA 81.83, QED 0.62
Compound (SMILES): O=C1c2ncc3c(c(CN4CCCCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: CHADSEMIAYPETF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.48, ALogP 3.6, HBA 5, HBD 1, PSA 61.6, QED 0.67
Compound (SMILES): COCCN(C)Cc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIKey: LAVNSAUQELNTSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.47, ALogP 2.69, HBA 6, HBD 1, PSA 70.83, QED 0.6
Compound (SMILES): CN(Cc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O)CC1CC1
InChIKey: ZCMVUWWXHGAKCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 408.48, ALogP 3.45, HBA 5, HBD 1, PSA 61.6, QED 0.63
Compound (SMILES): O=C1c2ncc3c(c(CN4CCC(F)(F)C4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: BFADPKIBTBDHHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.43, ALogP 3.45, HBA 5, HBD 1, PSA 61.6, QED 0.64
Compound (SMILES): O=C1c2ncc3c(c(COCCc4ccccn4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: IAXBEGBPXILDAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.48, ALogP 3.77, HBA 6, HBD 1, PSA 80.48, QED 0.35
Compound (SMILES): O=C1c2ncc3c(c(COCc4ccccn4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: XUNRDFVKTPSQCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.46, ALogP 3.72, HBA 6, HBD 1, PSA 80.48, QED 0.47
Compound (SMILES): CN1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: CUSQCUQKTMXNGI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 302.81, ALogP 3.3, HBA 4, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(NC3CCNCC3)n2)cc1)N1CCOCC1
InChIKey: IEVVEZPHOGJDKA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.51, ALogP 1.33, HBA 7, HBD 2, PSA 96.45, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)CC1
InChIKey: NQVVAWRWZDWAKV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 481.6, ALogP 1, HBA 8, HBD 1, PSA 121.8, QED 0.65
Compound (SMILES): NS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)CC1
InChIKey: OMXIAXJGEYOQEC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 482.59, ALogP 0.24, HBA 8, HBD 2, PSA 147.82, QED 0.6
Compound (SMILES): CN1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)CC1
InChIKey: TXYIXJYXZIWVAL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 417.54, ALogP 1.67, HBA 7, HBD 1, PSA 87.66, QED 0.79
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3ccnc(NC4CCNCC4)n3)cc2)CC1
InChIKey: MTXLCCRNLBNLCE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.55, ALogP 1.24, HBA 7, HBD 2, PSA 90.46, QED 0.76
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3ccnc(NC4CCN(S(N)(=O)=O)CC4)n3)cc2)CC1
InChIKey: BFMOCFOSJHTDQW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 495.63, ALogP 0.16, HBA 8, HBD 2, PSA 141.83, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(NC3CCNCC3)n2)cc1)N1CCNCC1
InChIKey: IXMFEZPRVSMTLE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.52, ALogP 0.9, HBA 7, HBD 3, PSA 99.25, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)CC1
InChIKey: YHQWZSONZSFYDP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 480.62, ALogP 0.57, HBA 8, HBD 2, PSA 124.6, QED 0.62
Compound (SMILES): NS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)CC1
InChIKey: TXVZWSLFTJKNQH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 481.6, ALogP -0.18, HBA 8, HBD 3, PSA 150.62, QED 0.51
Compound (SMILES): O=C1c2ncc3c(c(COCC4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: OBZGRGCDXZNWHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.49, ALogP 3.55, HBA 6, HBD 1, PSA 76.82, QED 0.59
Compound (SMILES): CC(C)OCCOCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIKey: FCHSJEMBRXZTCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.48, ALogP 3.55, HBA 6, HBD 1, PSA 76.82, QED 0.44
Compound (SMILES): O=C1c2ncc3c(c(COCCCc4ccccn4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: MREKOAMTUHAKGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.51, ALogP 4.16, HBA 6, HBD 1, PSA 80.48, QED 0.32
Compound (SMILES): O=C1c2ncc3c(c(COCc4ccccc4F)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: IZLNWXBYDXSCQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.46, ALogP 4.47, HBA 5, HBD 1, PSA 67.59, QED 0.44
Compound (SMILES): O=C(O)CCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIKey: DBCPRKFXDFQSBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.38, ALogP 2.63, HBA 5, HBD 2, PSA 95.66, QED 0.66
Compound (SMILES): O=C1c2ncc3c(c(CCCN4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: QQFMRMVTVGJBNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.5, ALogP 2.88, HBA 6, HBD 1, PSA 70.83, QED 0.6
Compound (SMILES): CC(=O)N(C)CCCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIKey: JQLFKDORBLFBHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.48, ALogP 3.02, HBA 5, HBD 1, PSA 78.67, QED 0.62
Compound (SMILES): CC(C)(O)CCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIKey: OVPVIDHIFIVMSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 397.45, ALogP 3.31, HBA 5, HBD 2, PSA 78.59, QED 0.65
Compound (SMILES): O=C1c2ncc3c(c(CCCOC4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: DVUKUZDOUVXTEW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.51, ALogP 3.74, HBA 6, HBD 1, PSA 76.82, QED 0.44
Compound (SMILES): O=C1c2ncc3c(c(CCC(F)(F)F)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: JADAWWLPTURLLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.37, ALogP 4.11, HBA 4, HBD 1, PSA 58.36, QED 0.52
Compound (SMILES): O=C1c2ncc3c(c(S(=O)(=O)N4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: JNKPALNWFHUCTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 460.49, ALogP 1.63, HBA 7, HBD 1, PSA 104.97, QED 0.59
Compound (SMILES): COCCN(C)S(=O)(=O)c1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIKey: AFOMVRCEBSCUIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 462.5, ALogP 1.88, HBA 7, HBD 1, PSA 104.97, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIKey: AQOOMVHUQFSSAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.45, ALogP 1.86, HBA 6, HBD 1, PSA 95.74, QED 0.65
Compound (SMILES): O=C1c2ncc3c(c(S(=O)(=O)N4CCCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIKey: BFAHUALOBWCYJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.49, ALogP 2.4, HBA 6, HBD 1, PSA 95.74, QED 0.62
Compound (SMILES): CC1CCN(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cnc4c(c23)CCN(O)C4=O)CC1
InChIKey: UPZPQCZTJIHYGG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 472.54, ALogP 3.03, HBA 6, HBD 1, PSA 95.74, QED 0.59
Compound (SMILES): CC(C)[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: ZLNJDCUVNHTGKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 426.56, ALogP 5.54, HBA 4, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1
InChIKey: DRMJRHUMYBYDIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S@@+](C)[O-])n2C)ccn1
InChIKey: DRMJRHUMYBYDIX-AREMUKBSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S@+](C)[O-])n2C)ccn1
InChIKey: DRMJRHUMYBYDIX-SANMLTNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: HLSURCXVAOWAFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 342.4, ALogP 3.96, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c([S+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: FSGQSNMSKKPBHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.4, ALogP 2.97, HBA 4, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c([S@@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: FSGQSNMSKKPBHY-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 358.4, ALogP 2.97, HBA 4, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c([S@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: FSGQSNMSKKPBHY-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 358.4, ALogP 2.97, HBA 4, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]1
InChIKey: CHQVABOBZWQZHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 452.49, ALogP 4.34, HBA 4, HBD 2, PSA 93.73, QED 0.43
Compound (SMILES): C[S@@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]1
InChIKey: CHQVABOBZWQZHI-JGCGQSQUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 452.49, ALogP 4.34, HBA 4, HBD 2, PSA 93.73, QED 0.43
Compound (SMILES): C[S@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]1
InChIKey: CHQVABOBZWQZHI-YTTGMZPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 452.49, ALogP 4.34, HBA 4, HBD 2, PSA 93.73, QED 0.43
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)C)c2)[nH]1
InChIKey: YMBYZMZNBCOMJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.44, ALogP 4.82, HBA 4, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: FPBUKJCQUGQXRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 358.44, ALogP 3.84, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S@@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: FPBUKJCQUGQXRA-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.44, ALogP 3.84, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: FPBUKJCQUGQXRA-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 358.44, ALogP 3.84, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c(SC(C)C)nc2-c2ccc(F)cc2)ccn1
InChIKey: XNLJPUKEMZOZNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.5, ALogP 5.6, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S+]([O-])C(C)C)nc2-c2ccc(F)cc2)ccn1
InChIKey: LHMWWTJHYWIHMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.5, ALogP 4.61, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S@+]([O-])C(C)C)nc2-c2ccc(F)cc2)ccn1
InChIKey: LHMWWTJHYWIHMU-HHHXNRCGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.5, ALogP 4.61, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: NURXYAPXMPWIJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 398.51, ALogP 4.76, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: LJAFQNCTOAFIMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 443.59, ALogP 4.83, HBA 4, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(NC(=O)CN3CCCCC3)cc2)cc1
InChIKey: BXPGUJXYGPCRGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 455.6, ALogP 4.97, HBA 4, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(NC(=O)CN3CCOCC3)cc2)cc1
InChIKey: JDOLORVWCDRHKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 457.57, ALogP 3.82, HBA 5, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(NC(=O)CCCCN3CCCCC3)cc2)cc1
InChIKey: NBHYLXBADHTHTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 497.68, ALogP 6.14, HBA 4, HBD 1, PSA 52.65, QED 0.24
Compound (SMILES): CCN(CC)CCCOc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: DJHKGGQDSKLOIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.62, ALogP 5.66, HBA 4, HBD 0, PSA 32.78, QED 0.25
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: WFNOXQQPVZJHPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 456.63, ALogP 5.8, HBA 4, HBD 0, PSA 32.78, QED 0.27
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: MWWZUDCUVPZYEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 458.6, ALogP 4.65, HBA 5, HBD 0, PSA 42.01, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)cc1
InChIKey: KHXUDLHKQASZJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 588.75, ALogP 6.3, HBA 6, HBD 1, PSA 70.57, QED 0.14
Compound (SMILES): CCN(CC)CCCCCOc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: GGNRKWVBPHCWIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 472.67, ALogP 6.44, HBA 4, HBD 0, PSA 32.78, QED 0.19
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCCCN3CCCCC3)cc2)cc1
InChIKey: GKGGPNXFKDZMQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 484.68, ALogP 6.58, HBA 4, HBD 0, PSA 32.78, QED 0.2
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: CBEKIFXSBAHZGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 486.7, ALogP 6.83, HBA 4, HBD 0, PSA 32.78, QED 0.16
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCCCCN3CCCCC3)cc2)cc1
InChIKey: NYVBQRTTYHHRCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.71, ALogP 6.97, HBA 4, HBD 0, PSA 32.78, QED 0.18
Compound (SMILES): CCN(CC)CCCCCCCOc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: SDRNTFZOPOEUSB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 500.73, ALogP 7.22, HBA 4, HBD 0, PSA 32.78, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCCCCCN3CCCCC3)cc2)cc1
InChIKey: WSCLZQFXVHSGBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.74, ALogP 7.36, HBA 4, HBD 0, PSA 32.78, QED 0.16
Compound (SMILES): CCN(CC)CCc1ccc(Oc2ccc(C(=O)c3ccc(CN(C)Cc4ccccc4)cc3)cc2)cc1
InChIKey: PKMOPDBOZLQVPB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.69, ALogP 7.23, HBA 4, HBD 0, PSA 32.78, QED 0.18
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S@@+]([O-])C(C)C)nc2-c2ccc(F)cc2)ccn1
InChIKey: LHMWWTJHYWIHMU-MHZLTWQESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.5, ALogP 4.61, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): C[S@@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: NURXYAPXMPWIJA-MUUNZHRXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.51, ALogP 4.76, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): C[S@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: NURXYAPXMPWIJA-NDEPHWFRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 398.51, ALogP 4.76, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: KAKPVALXSVEUNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 410.56, ALogP 6.52, HBA 4, HBD 2, PSA 53.6, QED 0.45
Compound (SMILES): CC(C)[S@@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: ZLNJDCUVNHTGKQ-SSEXGKCCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.56, ALogP 5.54, HBA 4, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): CC(C)[S@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: ZLNJDCUVNHTGKQ-PMERELPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.56, ALogP 5.54, HBA 4, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1
InChIKey: BRDFGPFUFMFCTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.48, ALogP 3.61, HBA 5, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): C[S@@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1
InChIKey: BRDFGPFUFMFCTP-MUUNZHRXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.48, ALogP 3.61, HBA 5, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): C[S@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1
InChIKey: BRDFGPFUFMFCTP-NDEPHWFRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 400.48, ALogP 3.61, HBA 5, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@@H](C)C(C)C)c2)[nH]1
InChIKey: ZUDZFZSAHJQBSP-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.5, ALogP 5.46, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): CC(C)[C@H](C)Nc1cc(-c2[nH]c([S+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-NGXIVSIZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)[C@H](C)Nc1cc(-c2[nH]c([S@@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-JGTBNHKDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)[C@H](C)Nc1cc(-c2[nH]c([S@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-CEXHIMGSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H](C)C(C)C)c2)[nH]1
InChIKey: ZUDZFZSAHJQBSP-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.5, ALogP 5.46, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): CC(C)[C@@H](C)Nc1cc(-c2[nH]c([S+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-YAIASZBKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)[C@@H](C)Nc1cc(-c2[nH]c([S@@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-PFUSGODGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)[C@@H](C)Nc1cc(-c2[nH]c([S@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-QWVSSGJLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): C[C@@H](Nc1cc(-c2[nH]c([S+](C)[O-])nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: LDYVDKCSGKMMHS-BBUZXQMBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.51, ALogP 5.19, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): C[C@@H](Nc1cc(-c2[nH]c([S@@+](C)[O-])nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: LDYVDKCSGKMMHS-DHMKHTPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 420.51, ALogP 5.19, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): C[C@@H](Nc1cc(-c2[nH]c([S@+](C)[O-])nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: LDYVDKCSGKMMHS-FOGNVHKLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.51, ALogP 5.19, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(-c2[nH]c([S+](C)[O-])nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: LDYVDKCSGKMMHS-ZGTMUKSFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.51, ALogP 5.19, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(-c2[nH]c([S@@+](C)[O-])nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: LDYVDKCSGKMMHS-INCQDFKNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 5.19, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(-c2[nH]c([S@+](C)[O-])nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: LDYVDKCSGKMMHS-JGVYIQDASA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 420.51, ALogP 5.19, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)ccn2)cc1
InChIKey: UJQPUGFQNIKNAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.53, ALogP 4.13, HBA 7, HBD 2, PSA 110.28, QED 0.45
Compound (SMILES): COc1ccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: CYLXABNZYVTFFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.51, ALogP 4.87, HBA 7, HBD 1, PSA 77, QED 0.47
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4cccc(F)c4)n3)cc2s1
InChIKey: KPSJQWFSOCYFSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 394.43, ALogP 4.43, HBA 6, HBD 1, PSA 77, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4cccc(C)c4)n3)cc2s1
InChIKey: XTMYKBNYKBZVLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 390.47, ALogP 4.6, HBA 6, HBD 1, PSA 77, QED 0.54
Compound (SMILES): COc1cccc(COc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1
InChIKey: CAAPYGAYUZRWMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 406.47, ALogP 4.3, HBA 7, HBD 1, PSA 86.23, QED 0.51
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccc(F)cc4)n3)cc2s1
InChIKey: HWTYHHZOSDXWKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.43, ALogP 4.43, HBA 6, HBD 1, PSA 77, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccc(C)cc4)n3)cc2s1
InChIKey: FFNFGYPPTTUIDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.47, ALogP 4.6, HBA 6, HBD 1, PSA 77, QED 0.54
Compound (SMILES): COc1ccc(COc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: YEGUMXWYMKIFLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.47, ALogP 4.3, HBA 7, HBD 1, PSA 86.23, QED 0.51
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccncc4)n3)cc2s1
InChIKey: LDXNFOYRNGTPAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.43, ALogP 3.69, HBA 7, HBD 1, PSA 89.89, QED 0.57
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccncc4)n3)cc2s1
InChIKey: VTERDVKFXDWFLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.48, ALogP 4.12, HBA 7, HBD 1, PSA 89.89, QED 0.47
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4cccnc4)n3)cc2s1
InChIKey: AEHPIXXCBRCHDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 405.48, ALogP 4.12, HBA 7, HBD 1, PSA 89.89, QED 0.47
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccccc4)n3)cc2s1
InChIKey: PYLJLCUVXBPXSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.5, ALogP 4.72, HBA 6, HBD 1, PSA 77, QED 0.45
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCCCN4CCOCC4)n3)cc2s1
InChIKey: FPKLTRMCIZMFSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 413.5, ALogP 2.81, HBA 8, HBD 1, PSA 89.47, QED 0.6
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCCN4CCOCC4)n3)cc2s1
InChIKey: CLAVZRBREGWPLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 399.48, ALogP 2.42, HBA 8, HBD 1, PSA 89.47, QED 0.68
Compound (SMILES): COCCCOc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
InChIKey: VZQJNSKEKNJAOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.42, ALogP 3.13, HBA 7, HBD 1, PSA 86.23, QED 0.65
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NC(C)(C)c4ccccc4)n3)cc2s1
InChIKey: YWWPYGURSDURBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.51, ALogP 5.06, HBA 6, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: PFNHXNIDPJSOBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 419.47, ALogP 3.97, HBA 7, HBD 2, PSA 106.1, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: HDFPRKJPIMMORW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 455.52, ALogP 3.52, HBA 8, HBD 2, PSA 123.17, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: AIBUAENDRJZVDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.55, ALogP 3.55, HBA 8, HBD 1, PSA 114.38, QED 0.46
Compound (SMILES): CCN(c1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KHSRJLWEMLJKCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.58, ALogP 3.94, HBA 8, HBD 1, PSA 114.38, QED 0.42