lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CC1CCNCC1
InChIKey: AWMZNMFXCXHPHA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.44, ALogP 2.62, HBA 7, HBD 2, PSA 94.54, QED 0.58
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21.Cl
InChIKey: SOYVFMUHPUQYTD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 318.38, ALogP 3.38, HBA 6, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): COc1ccc(CN2CCN(Cc3cc4ccccc4o3)C2)cc1
InChIKey: NYZMCVXRUUQOAE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 322.41, ALogP 3.72, HBA 4, HBD 0, PSA 28.85, QED 0.72
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)C2)cc1
InChIKey: WNKSGXVIXSOVIL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 336.44, ALogP 4.11, HBA 4, HBD 0, PSA 28.85, QED 0.68
Compound (SMILES): Cc1cc(F)ccc1Oc1cccc2c(=O)cc(N3CCOCC3)[nH]c12
InChIKey: FZTZVNFKDPBYKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 354.38, ALogP 3.6, HBA 4, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: VRCXIJAYLCUSHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.44, ALogP 4.11, HBA 5, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3[nH]2)[nH]1
InChIKey: ZXWKRHZKUQDVJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 1.07, HBA 5, HBD 2, PSA 86.9, QED 0.76
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.08, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3[nH]2)[nH]1
InChIKey: OZYPJCFRMNJWPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at T308 residue expressed in PTEN-deficient human PC3 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.33, ALogP 1.21, HBA 5, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): Cn1c(Cc2nc3cc(F)ccc3[nH]2)nc(N2CCOCC2)cc1=O
InChIKey: NMLASYCUCSTTHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 1.22, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(F)ccc21
InChIKey: LXQCVNDYORNYIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 1.22, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccc(F)cc21
InChIKey: HHOKAYOHVIAPCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 1.22, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(Br)ccc3[nH]2)[nH]1
InChIKey: MXWXREUDDBTARZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 1.84, HBA 5, HBD 2, PSA 86.9, QED 0.71
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(Cl)ccc3[nH]2)[nH]1
InChIKey: PWPZIVZLHIOULY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 1.73, HBA 5, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc2c1
InChIKey: BKULCUVBRGHVMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.38, HBA 5, HBD 2, PSA 86.9, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc2c1
InChIKey: VFCLJXXMYKIMJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 1.08, HBA 6, HBD 2, PSA 96.13, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)[nH]1
InChIKey: WVVBTZOIMQEYLX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.34, ALogP 2.09, HBA 5, HBD 2, PSA 86.9, QED 0.73
Compound (SMILES): CCn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: HDOZVDVCQITIFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 1.57, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3n2C2CC2)[nH]1
InChIKey: MTHPQWCRVGFTAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.4, ALogP 2.02, HBA 6, HBD 1, PSA 76.04, QED 0.76
Compound (SMILES): COCCn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(F)ccc21
InChIKey: USYJYZXMDZZHHZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 1.33, HBA 7, HBD 1, PSA 85.27, QED 0.69
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2C2CCCCC2)[nH]1
InChIKey: FLQGKGPZQLXFCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 3.05, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2-c2ccccc2)[nH]1
InChIKey: JHVHZYMEYYOABD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.54, HBA 6, HBD 1, PSA 76.04, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2Cc2ccccc2)[nH]1
InChIKey: SGTFKNUJAAEBRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.6, HBA 6, HBD 1, PSA 76.04, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)cccc3[nH]2)[nH]1
InChIKey: WOQUVNKDDWFSGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.74, HBA 5, HBD 2, PSA 86.9, QED 0.56
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2c(-c3ccccc3)cccc21
InChIKey: DAIOZRXKBOQYHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cccc(-c3ccccc3)c21
InChIKey: ILFYEJCKTMDWME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(-c3ccccc3)ccc21
InChIKey: DNWQPQLERZVVAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccc(-c3ccccc3)cc21
InChIKey: JXUHACFZACOYNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(F)cccc3o2)[nH]1
InChIKey: VPBNCXUQXJGYFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3o2)[nH]1
InChIKey: DPBSWFWWWKYRFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccc(F)cc3o2)[nH]1
InChIKey: RZFFFXNHXBKXSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cccc(F)c3o2)[nH]1
InChIKey: FUDDWEBZVFYVSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1
InChIKey: GVSVSAQRMKOFQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 477.52, ALogP 3.18, HBA 10, HBD 1, PSA 111.72, QED 0.38
Compound (SMILES): Cc1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1
InChIKey: ZONDCYMVXIYHFJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 419.49, ALogP 3.31, HBA 8, HBD 1, PSA 85.42, QED 0.51
Compound (SMILES): O=C(CCN1CCCCC1)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1
InChIKey: OCZGACDAHZKCBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 449.64, ALogP 3.55, HBA 5, HBD 1, PSA 51.71, QED 0.7
Compound (SMILES): Cn1c(Cc2nc3ccccc3o2)nc(N2CCOCC2)cc1=O
InChIKey: KUTINQOLZAMPFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 326.36, ALogP 1.35, HBA 7, HBD 0, PSA 73.39, QED 0.72
Compound (SMILES): Cc1cccc2oc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc12
InChIKey: ZJPZQLDGCXPJJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1ccc2oc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc2c1
InChIKey: XZBVIEKQPTYQHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1ccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)oc2c1
InChIKey: FRWYDHKWLFQYCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1cccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)oc12
InChIKey: ZCXQHOPHHNFUNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(Br)cccc3o2)[nH]1
InChIKey: IFSSAUGSPHWEQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.23, ALogP 2.1, HBA 6, HBD 1, PSA 84.25, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)cccc3o2)[nH]1
InChIKey: WOUCSEYKFZVMNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.01, HBA 6, HBD 1, PSA 84.25, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cccc(-c4ccccc4)c3o2)[nH]1
InChIKey: BPJRFZYPRAUEAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.01, HBA 6, HBD 1, PSA 84.25, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4cccs4)cccc3o2)[nH]1
InChIKey: FPAPMCJELAEURQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 3.07, HBA 7, HBD 1, PSA 84.25, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccn4)cccc3o2)[nH]1
InChIKey: LOTXVNFTEONOCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4cccnc4)cccc3o2)[nH]1
InChIKey: REKLOBZOKMODQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccncc4)cccc3o2)[nH]1
InChIKey: WTCKFVLXIUSZBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)c(F)ccc3o2)[nH]1
InChIKey: FZBMKSZVGOJNQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.42, ALogP 3.14, HBA 6, HBD 1, PSA 84.25, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3o2)[nH]1
InChIKey: FBMOTDKLUMGRFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 1.34, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1
InChIKey: FPFCFOIMTFHSNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 0.79, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): CN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1
InChIKey: LCJXIGPIXIZELV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 477.7, ALogP 4.32, HBA 5, HBD 1, PSA 51.71, QED 0.61
Compound (SMILES): CCN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1
InChIKey: VHCMEFWOVWZTPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 491.72, ALogP 4.71, HBA 5, HBD 1, PSA 51.71, QED 0.55
Compound (SMILES): CN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)c1ccccc1
InChIKey: WAHZPCIDZNITMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 471.65, ALogP 4.2, HBA 5, HBD 1, PSA 51.71, QED 0.53
Compound (SMILES): CN(CCCN1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1
InChIKey: LXUNVISZTGHADK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 463.71, ALogP 4.8, HBA 5, HBD 1, PSA 34.64, QED 0.58
Compound (SMILES): CCN(CCCN1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1
InChIKey: RQNZWLFUMKUSEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 477.74, ALogP 5.19, HBA 5, HBD 1, PSA 34.64, QED 0.51
Compound (SMILES): CN(CCCN1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)c1ccccc1
InChIKey: NXBQKWBRFRKKMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.67, ALogP 4.67, HBA 5, HBD 1, PSA 34.64, QED 0.51
Compound (SMILES): O=C(CCNCCNc1c2c(nc3ccccc13)CCCC2)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1
InChIKey: YVSGFEGOSAGMBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 605.83, ALogP 5.19, HBA 7, HBD 3, PSA 85.42, QED 0.2
Compound (SMILES): COc1ccccc1-c1ccc2nc(NC(C)=O)nn2c1
InChIKey: IYJDWSJKZARRTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cc(C)c(O)c(C)c3)cn2n1
InChIKey: SYCBEFBZYLLCNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.33, ALogP 2.68, HBA 5, HBD 2, PSA 79.52, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: UTRXSWPDHRWZRM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1
InChIKey: DWILYEJVKPONEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1OC
InChIKey: RNJOUVJEMXMEDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.33, ALogP 2.37, HBA 6, HBD 1, PSA 77.75, QED 0.8
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cn2n1
InChIKey: UXKNNDLQXMAHTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 330.37, ALogP 1.76, HBA 6, HBD 1, PSA 93.43, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(NS(C)(=O)=O)c3)cn2n1
InChIKey: XIROYTWPIXJVRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.38, ALogP 1.73, HBA 6, HBD 2, PSA 105.46, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: SFFTVLRJWDSCDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.38, ALogP 1.26, HBA 6, HBD 2, PSA 105.46, QED 0.74
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: YMSXIPTVYHZKHX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.33, ALogP 1.71, HBA 5, HBD 2, PSA 88.39, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cn2n1
InChIKey: IGMBGRYLKYZMTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 1.76, HBA 6, HBD 1, PSA 93.43, QED 0.79
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1
InChIKey: QNMKYSLWPZZAPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 1.26, HBA 6, HBD 2, PSA 105.46, QED 0.74
Compound (SMILES): CCCCNS(=O)(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: JZPGQHIVOBRQCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.47, ALogP 2.43, HBA 6, HBD 2, PSA 105.46, QED 0.61
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)cn2n1
InChIKey: YVPAEKAMJDOTBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.48, ALogP 2.83, HBA 6, HBD 2, PSA 105.46, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(-c4ccccc4)c3)cn2n1
InChIKey: QHOHULMEBURLQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.02, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1S(=O)(=O)NCc1ccccc1
InChIKey: UNPQQIGLHCRVRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.51, ALogP 2.84, HBA 7, HBD 2, PSA 114.69, QED 0.45
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccnc3)cn2n1
InChIKey: UBPXFRMQAOJONU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 253.26, ALogP 1.75, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncnc3)cn2n1
InChIKey: WCJZGVBZYQJULO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.25, ALogP 1.14, HBA 6, HBD 1, PSA 85.07, QED 0.74
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc4ccccc34)cn2n1
InChIKey: BMKNVAUFSODPFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 2.9, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccncc3)cn2n1
InChIKey: XVVVAPDDRXNAMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 1.75, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3sc(C)nc3C)cn2n1
InChIKey: ACSTVTRCQUFXES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.35, ALogP 2.43, HBA 6, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnn(C)c3)cn2n1
InChIKey: UFWKJUFIPTVRNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.27, ALogP 1.09, HBA 6, HBD 1, PSA 77.11, QED 0.74
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccsc3)cn2n1
InChIKey: KUCZZOLXOHHCEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.31, ALogP 2.42, HBA 5, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: BAAVWOXGCJSMPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.29, ALogP 1.76, HBA 6, HBD 1, PSA 81.41, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)cn2n1
InChIKey: RFOKSSJFXAFUBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 422.47, ALogP 2.23, HBA 7, HBD 2, PSA 118.35, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(CS(N)(=O)=O)c3)cn2n1
InChIKey: CCONYACVDITNCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.37, ALogP 0.54, HBA 7, HBD 2, PSA 132.34, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3nc(NC(=O)C4CCCCC4)nn3c2)c1
InChIKey: PRFGLYLLUKKGMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.5, ALogP 3.29, HBA 6, HBD 2, PSA 105.46, QED 0.67
Compound (SMILES): CC(=O)N(C)c1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cn2n1
InChIKey: PAAIHJOFSSZHAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.4, ALogP 1.78, HBA 6, HBD 0, PSA 84.64, QED 0.72
Compound (SMILES): CNc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: XBVODHNRAORZGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.35, ALogP 1.24, HBA 7, HBD 1, PSA 89.25, QED 0.78
Compound (SMILES): CN(C)c1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: ZYUGWPAUAGUJEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 1.26, HBA 7, HBD 0, PSA 80.46, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: KKZSHXXEUQAQKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 0.57, HBA 8, HBD 1, PSA 123.39, QED 0.71
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)Nc4cccc5ccccc45)c3)cn2n1
InChIKey: KRIHKJWONAPLMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.47, ALogP 3.33, HBA 7, HBD 2, PSA 115.27, QED 0.46
Compound (SMILES): Nc1nc2ccc(-c3cncc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2n1
InChIKey: VOKYCRGMSIJYCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.85, ALogP 2.83, HBA 7, HBD 2, PSA 115.27, QED 0.54
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)cn2n1
InChIKey: VZEDSAABCLONED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.85, ALogP 2.83, HBA 7, HBD 2, PSA 115.27, QED 0.54
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)cn2n1
InChIKey: JDIHUGWPWSWLOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.43, ALogP 1.85, HBA 7, HBD 2, PSA 115.27, QED 0.55
Compound (SMILES): CC(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: ZWGKDNRURPZVIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.39, ALogP 1.06, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)NCC4CC4)c3)cn2n1
InChIKey: XJOACNMGWUEJKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.4, ALogP 1.06, HBA 7, HBD 2, PSA 115.27, QED 0.71
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: DAJYUBLXABWOKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 331.4, ALogP 1.95, HBA 7, HBD 1, PSA 103.24, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2c(C)cc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: ZSEMQAVSTMXKJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.38, ALogP 1.46, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: BRBGAJDUHBVSLV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA by FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIKey: RMCVVJFCJYYDDO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.36, ALogP 3.63, HBA 7, HBD 0, PSA 81.17, QED 0.67
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: WMOHFUHNWBHUKZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.36, ALogP 3.63, HBA 7, HBD 0, PSA 81.17, QED 0.67
Compound (SMILES): N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: FNIJSKUUKJCDGW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 351.39, ALogP 3.67, HBA 7, HBD 0, PSA 81.17, QED 0.66
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: MYBZDSDFVPDTCR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 351.39, ALogP 3.67, HBA 7, HBD 0, PSA 81.17, QED 0.66
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: UEZWIGHGLPNICR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 3.59, HBA 8, HBD 0, PSA 83.68, QED 0.49
Compound (SMILES): N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIKey: KKLMFZMFRKVZFM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 3206 nM (pChEMBL 5.489999771118164)
Descriptors: MW 294.34, ALogP 3.3, HBA 6, HBD 0, PSA 75.6, QED 0.69
Compound (SMILES): c1cc(-c2nnn[nH]2)ccc1CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: ZZRDSHKJUCIYQL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 380.39, ALogP 2.94, HBA 9, HBD 1, PSA 111.84, QED 0.52
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: ZSSPKMADGVCZPK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.45, ALogP 5.42, HBA 6, HBD 0, PSA 57.38, QED 0.43
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: AYPKOBSJMAUBFQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA by FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.45, ALogP 5.44, HBA 7, HBD 0, PSA 81.17, QED 0.39
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: FTGSDIIEHUSLHV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: DDVZOQBOMNLWSS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: WYYSOGMUPDEQEM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.48, ALogP 5.48, HBA 7, HBD 0, PSA 81.17, QED 0.38
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: MBDKLKUFQIFGCR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46