lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): N#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SKKNGTJHVDVDQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.84, ALogP 2.65, HBA 4, HBD 1, PSA 89.85, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(C(F)F)C2
InChIKey: UWTKUNBQKQJYNL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.84, ALogP 3.39, HBA 3, HBD 1, PSA 66.06, QED 0.88
Compound (SMILES): C#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IMLZVQJYFBAVIP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 361.85, ALogP 2.76, HBA 3, HBD 1, PSA 66.06, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BJZVQXNWHYKLNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 5722 nM (pChEMBL 5.239999771118164)
Descriptors: MW 438.94, ALogP 2.97, HBA 5, HBD 1, PSA 95.6, QED 0.78
Compound (SMILES): CC#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IWPLJEVPDSNRHR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 375.88, ALogP 3.15, HBA 3, HBD 1, PSA 66.06, QED 0.82
Compound (SMILES): COC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AXCVMFAXSHQHGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.86, ALogP 1.8, HBA 5, HBD 1, PSA 95.6, QED 0.83
Compound (SMILES): CCOC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ODXCKTHCSHIYDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.88, ALogP 2.19, HBA 5, HBD 1, PSA 95.6, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2COCC1c1cn[nH]c1C2
InChIKey: RGUPYBOUXQTOCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 6277 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.8, ALogP 1.75, HBA 4, HBD 1, PSA 75.29, QED 0.9
Compound (SMILES): CCOC(=O)C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QKPTUCFQCDCYBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.9, ALogP 2.69, HBA 5, HBD 1, PSA 92.36, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(CO)C2
InChIKey: CDRQZZJANOQFIF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.86, ALogP 2.12, HBA 4, HBD 2, PSA 86.29, QED 0.87
Compound (SMILES): CC(C)OC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JEUCIDTXVVTLJA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.91, ALogP 2.58, HBA 5, HBD 1, PSA 95.6, QED 0.82
Compound (SMILES): Cl.O=S(=O)(c1ccc(Cl)cc1)N1C2COCC1c1cn[nH]c1C2
InChIKey: MJRQHVGIBXBIEU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.8, ALogP 1.75, HBA 4, HBD 1, PSA 75.29, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CSCC1c1cn[nH]c1C2
InChIKey: QIYVMKNRWFYKPJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.87, ALogP 2.47, HBA 4, HBD 1, PSA 66.06, QED 0.9
Compound (SMILES): COCCOC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PXHQLWSMGMBSLP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 440.91, ALogP 1.82, HBA 6, HBD 1, PSA 104.83, QED 0.71
Compound (SMILES): O=C(O)C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VHYBDYCQPHDKSP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 8813 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.84, ALogP 2.21, HBA 4, HBD 2, PSA 103.36, QED 0.85
Compound (SMILES): COCC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NYCAJGBSVDYKKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.89, ALogP 2.78, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): CCOCC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SAQXZEFKPJEJJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.91, ALogP 3.17, HBA 4, HBD 1, PSA 75.29, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(OCC1CC1)C2
InChIKey: SLZSXQPUUMATCT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.92, ALogP 3.31, HBA 4, HBD 1, PSA 75.29, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C\Cl)C2
InChIKey: QEQUGUBWQITVER-WAYWQWQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.32, ALogP 3.88, HBA 3, HBD 1, PSA 66.06, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C/Cl)C2
InChIKey: QEQUGUBWQITVER-AATRIKPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.32, ALogP 3.88, HBA 3, HBD 1, PSA 66.06, QED 0.85
Compound (SMILES): CC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WDMDYKNOKCLZKP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 380.86, ALogP 1.58, HBA 4, HBD 1, PSA 86.37, QED 0.86
Compound (SMILES): CCC(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MJMJIIMDQUUDGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 394.88, ALogP 1.97, HBA 4, HBD 1, PSA 86.37, QED 0.86
Compound (SMILES): CN(C)C(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SIZTXVPUAWEUIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.9, ALogP 1.72, HBA 4, HBD 1, PSA 89.61, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C\C(F)(F)F)C2
InChIKey: IWSZRDMRWOHUTO-WAYWQWQTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.87, ALogP 4.25, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): N#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SKKNGTJHVDVDQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 5957 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.84, ALogP 2.65, HBA 4, HBD 1, PSA 89.85, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2COCC1c1cn[nH]c1C2
InChIKey: RGUPYBOUXQTOCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.8, ALogP 1.75, HBA 4, HBD 1, PSA 75.29, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): N#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SKKNGTJHVDVDQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.84, ALogP 2.65, HBA 4, HBD 1, PSA 89.85, QED 0.89
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCC6)ncn4-5)CC3)cccc2n1
InChIKey: HKLFFMXMBRRWHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 522.65, ALogP 4.27, HBA 7, HBD 1, PSA 75.52, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-]
InChIKey: VGLNXCCOYCGRLG-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): CC1=C[C@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@@H]2[C@H]2[C@@H]3C4=C5O[C@](C)(CC[C@@H](OC4=O)[C@H]5C)[C@@H]3C[C@@H]12
InChIKey: WMRQHSFWMFGIFW-SGNBTFORSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: inhibition of FP-labeling of CE-1 (unknown origin) preincubated with mouse heart proteomes for 10 min followed by addition of FP-rhodamine
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 400.52, ALogP 2.82, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): Cc1cc(O)c2c(O)cccc2c1-c1cc(=O)cc(O)o1
InChIKey: MQXUOBANQWOATN-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of recombinant full length HuR assessed as protein dimerization with TMR-labeled A/U-rich element of COX2 by confocal fluctuation spectroscopy
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 284.27, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.64
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: MJALZBJFTIQSSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2C1CCCC1
InChIKey: IWGLXKVBQSBQMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 313.34, ALogP 3.04, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(Br)cc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: FXCRGRHHHOSJRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.23, ALogP 3.43, HBA 6, HBD 1, PSA 78.85, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: FRKWMLCUONAHJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 325.37, ALogP 2.9, HBA 7, HBD 2, PSA 99.08, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C3CCC(C)C3)c3ncnc(N)c23)cc1O
InChIKey: RHFWTFDTRBFIHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 339.4, ALogP 3.15, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C3CNC3)c3ncnc(N)c23)cc1O
InChIKey: LBRPXBJBDBBMNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 312.33, ALogP 0.93, HBA 8, HBD 3, PSA 111.11, QED 0.66
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: YYVUOZULIDAKRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 303.32, ALogP 3.39, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(Oc4ccccc4)c3)c12
InChIKey: UHEYNNXOPKMSPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 3.39, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc(OCc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: XLCLMAZCEFJFTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.19, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2ccc3cnccc3c2)c2c(N)ncnc21
InChIKey: MLYMHKQJJPVNAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3ccncc3c2)c2c(N)ncnc21
InChIKey: MONJJHLZSIEMDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cc1ccc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2n1
InChIKey: KFBBXKBRSICFJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 318.38, ALogP 3.51, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
InChIKey: QUDMHFVRKBVGBY-FQEVSTJZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of 45 mg/ml human serum albumin
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.56, ALogP 2.48, HBA 7, HBD 1, PSA 60.14, QED 0.68
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIKey: SHGBVICHXYKTGY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cccc(-c4cn5ccccc5n4)c3)c(=O)oc12
InChIKey: PQLVYQVWNPGJML-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of mature Caspase3
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 411.42, ALogP 4.37, HBA 6, HBD 1, PSA 85.84, QED 0.44
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(F)cc2[N+](=O)[O-])SCc2ccc(Br)cc2)cc1
InChIKey: AFKPCGMSDNYCRY-SRZZPIQSSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.34, ALogP 6.35, HBA 5, HBD 1, PSA 97.51, QED 0.16
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2F)SCc2ccc(Br)cc2)cc1
InChIKey: OGIASNLVIGWWNN-SRZZPIQSSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.34, ALogP 6.35, HBA 5, HBD 1, PSA 97.51, QED 0.16
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1)c1ccccc1
InChIKey: WXWGZIFOXZNBIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 500.58, ALogP 6.43, HBA 6, HBD 1, PSA 76.88, QED 0.3
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCCC6)ncn4-5)CC3)cccc2n1
InChIKey: NHJGZNMVTILZTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 536.68, ALogP 4.66, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): c1ccc(-c2nnc(-c3cn(-c4ccccc4)nc3-c3ccccc3)o2)cc1
InChIKey: AGRQYEVBCNOVSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.41, ALogP 5.26, HBA 5, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: KVVMAYJPPJIIFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 398.85, ALogP 5.91, HBA 5, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): CCNC(=O)O[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@H]2O[C@@H]2[C@H](C)[C@@H](O)CC)OC(=O)C[C@H](O)CC[C@@]1(C)O
InChIKey: CZBSTJJIOXFNLS-GMTUZNRTSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 567.76, ALogP 4.43, HBA 8, HBD 4, PSA 137.85, QED 0.17
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(Br)c2)c2c(N)ncnc21
InChIKey: QYPSALIXKCRYNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.2, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): COCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1Br
InChIKey: JSGRAJRLMWHOTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.26, ALogP 3.4, HBA 7, HBD 1, PSA 88.08, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCC1
InChIKey: HRRMXIICSWVXIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 360.22, ALogP 3.27, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): COc1ccc(-c2nn([C@@H]3CCNC3)c3ncnc(N)c23)cc1O
InChIKey: BJNPYRHGWJVECX-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.36, ALogP 1.32, HBA 8, HBD 3, PSA 111.11, QED 0.67
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: HVUAYFFHDRNLOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 339.4, ALogP 3.29, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
InChIKey: CJFWNLXLAAHQJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: QZYQUDYDLUIEAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 317.35, ALogP 3.18, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(OCc4c(Cl)cccc4Cl)c3)c12
InChIKey: OKVMRMKMAISZAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.24, ALogP 4.49, HBA 5, HBD 2, PSA 89.71, QED 0.54
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: KTTGLAHMSDMRLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PNEGWAQERPTPDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: MRCFTWAYZAHAFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(/C=C3\S/C(=N\c4ccc(Cl)c(C(=O)O)c4)NC3=O)o2)c([N+](=O)[O-])cc1C
InChIKey: RTHRCOIONCZINZ-JMIUGGIZSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.92, ALogP 5.71, HBA 7, HBD 2, PSA 135.04, QED 0.26
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc(C(=O)/C(=C\c3ccc(F)c([N+](=O)[O-])c3)SCc3ccc(Br)cc3)cc2)CC1
InChIKey: BIXQXDFSCQWEKU-TURZUDJPSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 641.56, ALogP 5.63, HBA 7, HBD 1, PSA 95.79, QED 0.13
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NCC6CC6)ncn4-5)CC3)cccc2n1
InChIKey: RKTWFMDUKBINRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 522.65, ALogP 4.13, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2OCC(c3ccccc3)(c3ccccc3)O2)CC1
InChIKey: XRKSDOUDYWUZPR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 0, PSA 34.17, QED 0.59
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCC5)cc4)n3)cc12
InChIKey: NMYDRYXXJUMSIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 440.52, ALogP 6.67, HBA 5, HBD 1, PSA 66.57, QED 0.34
Compound (SMILES): CN(C)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: STYVIJRTQDQWFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 414.49, ALogP 6.14, HBA 5, HBD 1, PSA 66.57, QED 0.38
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: ZQEPLKZXXPIWGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 382.4, ALogP 5.4, HBA 5, HBD 0, PSA 56.74, QED 0.42
Compound (SMILES): Brc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: SRGMIYFCNZNNBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.3, ALogP 6.02, HBA 5, HBD 0, PSA 56.74, QED 0.34
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-DKXQDJALSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XLFYOIVELARSKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.5, ALogP 4.99, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](O)CC[C@@H]1C
InChIKey: WMKIZJXZYGEZGV-BLMDLEJQSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene assay
Measurement: IC50 = 2153.9 nM (pChEMBL 5.670000076293945)
Descriptors: MW 512.68, ALogP 2.79, HBA 8, HBD 5, PSA 139.98, QED 0.19
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCCC1
InChIKey: LVUGPVDXTSJQQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.24, ALogP 3.66, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): CC(C)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: CJMMCIXRPVLDBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): C[C@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: KLQFQJDEPBUNAK-SSDOTTSWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 302.31, ALogP 1.44, HBA 7, HBD 3, PSA 115.87, QED 0.67
Compound (SMILES): COc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1OC
InChIKey: WLLDKVYCGDHDLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 327.39, ALogP 2.85, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): COc1ccc(-c2nn(C[C@H](C)CO)c3ncnc(N)c23)cc1OC
InChIKey: ORVLOIUKTHUQPU-JTQLQIEISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.39, ALogP 1.72, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): COc1ccc(-c2nn(C[C@@H](C)CO)c3ncnc(N)c23)cc1OC
InChIKey: ORVLOIUKTHUQPU-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.39, ALogP 1.72, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CCc1ccccc1
InChIKey: YFPORDWIOKIJNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 365.44, ALogP 4.47, HBA 5, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): NC(=O)Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: IJWIFRLVNMBBGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 318.34, ALogP 1.71, HBA 6, HBD 2, PSA 112.71, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C)c2)c2c(N)ncnc21
InChIKey: SPUWUOGLPPVXCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.37, ALogP 3.15, HBA 6, HBD 1, PSA 74.55, QED 0.62
Compound (SMILES): Cn1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
InChIKey: LQIVXZFCXIBJSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 332.41, ALogP 3.68, HBA 6, HBD 1, PSA 74.55, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]ncc3c2)c2c(N)ncnc21
InChIKey: SNHKARUQVBJTQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1C(C)=O
InChIKey: ZUAYHJQFTTZMLY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 60 mins
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 496.95, ALogP 7.3, HBA 5, HBD 1, PSA 77.52, QED 0.25
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc1
InChIKey: IUPHTJGWRCBLAA-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.8, ALogP 6.87, HBA 5, HBD 1, PSA 97.51, QED 0.15
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc1
InChIKey: KBTIGPWQMQJIDY-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 577.25, ALogP 6.98, HBA 5, HBD 1, PSA 97.51, QED 0.13
Compound (SMILES): O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(C(=O)N2CCN(CCO)CC2)cc1
InChIKey: AATUFOXFWPLFGG-OVVQPSECSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 628.52, ALogP 5.4, HBA 7, HBD 1, PSA 103.99, QED 0.14
Compound (SMILES): O=C(O)C[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: OZQBABVXNLJIIY-LGHUBQEGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 477.54, ALogP 4.36, HBA 5, HBD 2, PSA 109.77, QED 0.5
Compound (SMILES): CS(=O)(=O)/C=C/[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: AIDZDWDPPSGMCR-PLSXKVAHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 415.47, ALogP 2.93, HBA 5, HBD 2, PSA 109.77, QED 0.72
Compound (SMILES): O=S(=O)(c1cn(C2CCCNC2)c2ncccc12)c1c(Cl)nc2sccn12
InChIKey: KBKDXOMWOMVIPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 421.94, ALogP 3.16, HBA 8, HBD 1, PSA 81.29, QED 0.55
Compound (SMILES): COc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: NSPLCYNFENUCGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.61, ALogP 6.44, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCC6)ncn4-5)CC3)cccc2n1
InChIKey: XTTVYRBLHGZCPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 508.63, ALogP 3.83, HBA 7, HBD 0, PSA 66.73, QED 0.41
Compound (SMILES): CCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O
InChIKey: HKQZUYOVMYOFIT-NHNXFQBOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity of Norditerpenoid Alkaloids at rat neuronal alpha7-type nicotinic acetylcholine receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.53, ALogP 1.25, HBA 5, HBD 3, PSA 73.16, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@](CN3CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: AOZOBKDTJZCKJE-NVQXNPDNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 451.57, ALogP 2.71, HBA 6, HBD 0, PSA 54.48, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@](CN3CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: AOZOBKDTJZCKJE-GJZUVCINSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 451.57, ALogP 2.71, HBA 6, HBD 0, PSA 54.48, QED 0.65
Compound (SMILES): Nc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: XAXRETYEKMHBIX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 386.43, ALogP 5.66, HBA 5, HBD 2, PSA 89.35, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: SJDIGYUJVHXLGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.44, ALogP 6.38, HBA 4, HBD 1, PSA 63.33, QED 0.39
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: BHIVIHRHGXYLSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.44, ALogP 5.56, HBA 5, HBD 0, PSA 56.74, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: UBWFFJHKALEWCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.43, ALogP 5.26, HBA 6, HBD 0, PSA 65.97, QED 0.41
Compound (SMILES): CCC(=O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIKey: VKZRXAOUJBHCJL-TXZJFZMISA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.71, ALogP 4.45, HBA 8, HBD 2, PSA 122.66, QED 0.25
Compound (SMILES): C[C@@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: KLQFQJDEPBUNAK-ZETCQYMHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 302.31, ALogP 1.44, HBA 7, HBD 3, PSA 115.87, QED 0.67
Compound (SMILES): N#CCCCn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: XVTLRUAQTJKQLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 312.31, ALogP 2.22, HBA 7, HBD 2, PSA 113.64, QED 0.71
Compound (SMILES): N#CCCCCn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: DAXOOIRHYYCDDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 326.34, ALogP 2.61, HBA 7, HBD 2, PSA 113.64, QED 0.7
Compound (SMILES): COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC
InChIKey: ULLIAFSPUSWCIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 339.4, ALogP 3.21, HBA 7, HBD 1, PSA 88.08, QED 0.79
Compound (SMILES): CCOc1ccc(-c2n[nH]c3ncnc(N)c23)cc1OC
InChIKey: UVDQTDYLJGKKKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 285.31, ALogP 2.01, HBA 6, HBD 2, PSA 98.94, QED 0.76