lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: SWNXUFFUARZIDF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 548.16, ALogP 7.04, HBA 6, HBD 2, PSA 70.15, QED 0.2
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: GEDCFQCGOZAXCA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 513.71, ALogP 6.39, HBA 6, HBD 2, PSA 70.15, QED 0.23
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: IUDDYFCOEGNNOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 543.74, ALogP 6.4, HBA 7, HBD 2, PSA 79.38, QED 0.2
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: XFIYFWAYRZWUOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 548.16, ALogP 7.04, HBA 6, HBD 2, PSA 70.15, QED 0.2
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: CKRFXXHUTPXEDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 527.74, ALogP 6.78, HBA 6, HBD 2, PSA 70.15, QED 0.2
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: BQDAZAMCOASTTO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 557.76, ALogP 6.79, HBA 7, HBD 2, PSA 79.38, QED 0.18
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: AUOUXNQPFCJKKJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 562.18, ALogP 7.43, HBA 6, HBD 2, PSA 70.15, QED 0.18
Compound (SMILES): CCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: JTEVTVVXIIHVBV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 541.77, ALogP 7.17, HBA 6, HBD 2, PSA 70.15, QED 0.18
Compound (SMILES): CCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: RKXNOCVEXXJMLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 571.79, ALogP 7.18, HBA 7, HBD 2, PSA 79.38, QED 0.16
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nc(-c3ccc(Cl)cc3)no2)ccc1O
InChIKey: GCBKBKADIBDGCO-DJKKODMXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate after 10 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.77, ALogP 2.87, HBA 7, HBD 2, PSA 109.84, QED 0.53
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nc(-c3ccc(Br)cc3)no2)ccc1O
InChIKey: XYVUUBRJIVRKOR-DJKKODMXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate after 10 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.22, ALogP 2.98, HBA 7, HBD 2, PSA 109.84, QED 0.49
Compound (SMILES): C[C@]12CCC(=O)c3coc(c31)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CDGIQLQWGYQLIH-CLQZEHDMSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant P110alpha/p85alpha using phosphatidyl inositol as substrate after 1 hr by ADP-Glo Kinase assay
Measurement: IC50 = 338.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.39, ALogP 3.72, HBA 4, HBD 0, PSA 64.35, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)c3coc(c31)C(=O)C[C@@H]2O
InChIKey: GHBWEYQHXAHLPR-JOYOIKCWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant P110alpha/p85alpha using phosphatidyl inositol as substrate after 1 hr by ADP-Glo Kinase assay
Measurement: IC50 = 177.5 nM (pChEMBL 6.75)
Descriptors: MW 220.22, ALogP 1.46, HBA 4, HBD 1, PSA 67.51, QED 0.72
Compound (SMILES): C=CCN/C=C1/C(=O)CC[C@@]2(C)C1=C(O)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QYINNANQSXNVGG-UBZHKDKPSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant P110alpha/p85alpha using phosphatidyl inositol as substrate after 1 hr by ADP-Glo Kinase assay
Measurement: IC50 = 270.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.49, ALogP 3.42, HBA 5, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)C(=O)C(C)C)c1
InChIKey: NBDWLCKGFMRCPY-XDHOZWIPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.63, ALogP 7.03, HBA 3, HBD 0, PSA 46.61, QED 0.28
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccccc3OC)cc2)C(=O)C(C)C)c1
InChIKey: WETBHJJWUXGZBV-SAPNQHFASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 443.54, ALogP 5.74, HBA 4, HBD 0, PSA 55.84, QED 0.33
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: PTDFLQVUMCFYRH-DYUKIBRESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.62, ALogP 7.16, HBA 3, HBD 0, PSA 46.61, QED 0.2
Compound (SMILES): NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: RODNKZSOMPELAT-HXUWFJFHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXRalpha expressed in HEK293 cells assessed as increase in transcriptional activity after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.88, ALogP 3.42, HBA 3, HBD 3, PSA 101.29, QED 0.54
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cncc3Cl)noc2C(C)C)ccc1-c1ccc2c(c1)c(C(=O)O)cn2C
InChIKey: UUPGFCHGLFPTBJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 550.44, ALogP 7.91, HBA 6, HBD 1, PSA 90.38, QED 0.22
Compound (SMILES): C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H](c4ccccc4)c4ccccn4)c23)C1
InChIKey: XJYBPYDBRLGFSK-NIYFSFCBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha ligand binding domain assessed as inhibition of CDCA-induced biotinylated SRC1 binding after 30 mins by HTRF assay
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 485.66, ALogP 5.24, HBA 7, HBD 1, PSA 63.17, QED 0.4
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIKey: YIVMZUHSSDHPPI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha ligand binding domain assessed as inhibition of CDCA-induced biotinylated SRC1 binding after 30 mins by HTRF assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 435.5, ALogP 4.36, HBA 6, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Br)n2-c2ccc(F)c(F)c2)cc1
InChIKey: JHSWZWHUGVUXNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-induced PGE2 production in LPS-stimulated mouse Raw 264.7 cells preincubated for 1 hr before LPS challenge measured after 24 hrs by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 413.24, ALogP 3.98, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(Cl)nc(Cl)n2-c2ccc(F)cc2F)cc1
InChIKey: KOKCYICEAPQFKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-induced PGE2 production in LPS-stimulated mouse Raw 264.7 cells preincubated for 1 hr before LPS challenge measured after 24 hrs by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.24, ALogP 4.53, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: LLMJQNQPWAGSDT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 324.38, ALogP 5.15, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): O=C(NCCCCO)c1cc(-c2ccccc2)on1
InChIKey: CZFQGFWDWGRJMB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 260.29, ALogP 1.84, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): O=C(NCC1CC1)c1cc(-c2ccccc2)on1
InChIKey: DPNGERVUMOHKAM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 242.28, ALogP 2.48, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCCN2CCOCC2)cc1
InChIKey: KUFATNKOFFORNR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 362.44, ALogP 2.34, HBA 7, HBD 1, PSA 76.06, QED 0.72
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCCCN2CCOCC2)cc1
InChIKey: UBNLVEWPWBHDTP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.46, ALogP 2.73, HBA 7, HBD 1, PSA 76.06, QED 0.64
Compound (SMILES): CN1CCN(c2nc(-c3ccccn3)nnc2-c2ccccc2)CC1
InChIKey: VGIAVTRUVBILOH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 332.41, ALogP 2.35, HBA 6, HBD 0, PSA 58.04, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccn3)nnc2-c2ccccc2)n1
InChIKey: JQVHDQRNZLAXIV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 340.39, ALogP 4.05, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c1
InChIKey: AOQWRXDLJQSDOY-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 100 % human serum
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 420.48, ALogP 6.05, HBA 3, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1
InChIKey: CHEANNSDVJOIBS-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 100 % human serum
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 514.64, ALogP 8.25, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1
InChIKey: CHEANNSDVJOIBS-HHHXNRCGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 100 % human serum
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 514.64, ALogP 8.25, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIKey: WZTJFZPMDNYCQU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human TGM1
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 443.53, ALogP 2.89, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCc2cccnc2)cc1
InChIKey: BDSLKDZBLCYUJX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.39, ALogP 3.61, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): O[C@H]1CC[C@H](n2ccc3cc(-c4ccn5c(CC(F)(F)F)cnc5c4Cl)ccc32)CC1
InChIKey: MTJBRWBGLFWUGE-SAABIXHNSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at human mGlu 7 expressed in HEK293 cells by Ca+2 assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 447.89, ALogP 6.19, HBA 4, HBD 1, PSA 42.46, QED 0.41
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N3CCN(c4nccnc4-c4ccc(OC)cc4)CC3)c2)cc1
InChIKey: IQVDMFYVPSHFEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 516.62, ALogP 4.34, HBA 7, HBD 0, PSA 84.86, QED 0.36
Compound (SMILES): CNC(=O)c1nc(-c2cccc(-c3nnn[nH]3)c2)cnc1N
InChIKey: PLUDSXLHMVRUKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 296.29, ALogP 0.27, HBA 7, HBD 3, PSA 135.36, QED 0.63
Compound (SMILES): COc1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: VGUHRTKUZHTCRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 503.59, ALogP 2.7, HBA 9, HBD 1, PSA 127.43, QED 0.42
Compound (SMILES): CC(C)c1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: IVXKQJAJTVBVLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.64, ALogP 3.82, HBA 8, HBD 1, PSA 118.2, QED 0.41
Compound (SMILES): CC(C)c1ccc(-c2ncccc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: PHEOLIUHEOTOIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 514.66, ALogP 4.42, HBA 7, HBD 1, PSA 105.31, QED 0.41
Compound (SMILES): CNC(=O)c1nc(-c2cccc(C(F)(F)F)c2)cnc1N
InChIKey: YYEBYKCTUDXNMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 3575 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.25, ALogP 2.1, HBA 4, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: YFPXBQYEWIXRLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 383.43, ALogP 1.89, HBA 6, HBD 3, PSA 127.07, QED 0.62
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: HTYABFBMEWNERT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)NC)c2)cnc1N
InChIKey: KIHHGWSXCNXSLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.81, ALogP 0.65, HBA 6, HBD 3, PSA 127.07, QED 0.74
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(N)(=O)=O)c2)cnc1N
InChIKey: YETISTKVYMZRKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 341.78, ALogP 0.39, HBA 6, HBD 3, PSA 141.06, QED 0.74
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)NCC(F)(F)F)c2)cnc1N
InChIKey: CAASLLPCCZHNAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 423.8, ALogP 1.58, HBA 6, HBD 3, PSA 127.07, QED 0.67
Compound (SMILES): CNC(=O)c1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: FBXSSTFHXMDNAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1807 nM (pChEMBL 5.739999771118164)
Descriptors: MW 413.46, ALogP 1.89, HBA 7, HBD 3, PSA 136.3, QED 0.56
Compound (SMILES): CNC(=O)c1nc(-c2ccc(F)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: NXTWMQNCGDEHNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 401.42, ALogP 2.03, HBA 6, HBD 3, PSA 127.07, QED 0.6
Compound (SMILES): CNC(=O)c1nc(-c2cnc(N)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: SJDBWPYLVNUYFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.44, ALogP 0.86, HBA 8, HBD 4, PSA 165.98, QED 0.49
Compound (SMILES): CNC(=O)c1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)cnc1N
InChIKey: QXWFZVFZPWJEKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 3643 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.43, ALogP 1.89, HBA 6, HBD 3, PSA 127.07, QED 0.62
Compound (SMILES): CNC(=O)c1nc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)cnc1N
InChIKey: RPTNIXINXWPCJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 3381 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(NS(=O)(=O)c3cccc(Cl)c3)c2)cnc1N
InChIKey: VDOAMMJTSVNAQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cnc1N
InChIKey: FIWUANPUEQNRJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 431.91, ALogP 2.85, HBA 6, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3)c2)cnc1N
InChIKey: FVEKEQIPCZDRBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 435.87, ALogP 2.68, HBA 6, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(OC)c3)c2)cnc1N
InChIKey: WFDFSRCBAVJPOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 447.9, ALogP 2.55, HBA 7, HBD 3, PSA 136.3, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cnc1N
InChIKey: PZDOIZMKZOTHRF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.88, ALogP 3.56, HBA 6, HBD 3, PSA 127.07, QED 0.51
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)cnc1N
InChIKey: SLPGVUGNEKBWEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)cnc1N
InChIKey: OZYUKAKKGKFWMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cnc1N
InChIKey: KSFQJLSQGFAJRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)cnc1N
InChIKey: KLNKWQSHMVRXAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3Cl)c2)cnc1N
InChIKey: CSPAVQIOKSVCRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 470.31, ALogP 3.33, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3Cl)c2)cnc1N
InChIKey: WLWNPIXCZPZWEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 470.31, ALogP 3.33, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3Cl)c2)cnc1N
InChIKey: MJFDAANNYACNHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 486.77, ALogP 3.85, HBA 6, HBD 3, PSA 127.07, QED 0.5
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: BLGKGVMDNWKDHK-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 505.94, ALogP 6.62, HBA 2, HBD 2, PSA 54.02, QED 0.37
Compound (SMILES): O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: BLGKGVMDNWKDHK-RUZDIDTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 33330 nM (pChEMBL 4.480000019073486)
Descriptors: MW 505.94, ALogP 6.62, HBA 2, HBD 2, PSA 54.02, QED 0.37
Compound (SMILES): O=C(N[C@@H]1CCOC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: DHMLGNAZPHKXCU-QPPBQGQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 507.92, ALogP 5.47, HBA 3, HBD 2, PSA 63.25, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CCOC1=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: GGJFEJFPERAGHH-YKSBVNFPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 521.9, ALogP 4.99, HBA 4, HBD 2, PSA 80.32, QED 0.35
Compound (SMILES): O=C(NC1CCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: WOGLBGNRQWGHDT-QBGQUKIHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 541.92, ALogP 6.87, HBA 2, HBD 2, PSA 54.02, QED 0.33
Compound (SMILES): O=C(NC1CCC(F)(F)C1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: WOGLBGNRQWGHDT-UIDYPRJRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 32750 nM (pChEMBL 4.489999771118164)
Descriptors: MW 541.92, ALogP 6.87, HBA 2, HBD 2, PSA 54.02, QED 0.33
Compound (SMILES): O=C(NC1CCCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: AFRANBMASNKZOJ-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 519.97, ALogP 7.01, HBA 2, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): O=C(NC1CCCCC1(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: RQMPBWGTCAULHD-YNMFNDETSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 555.95, ALogP 7.26, HBA 2, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(NC1CCCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: BNSQYUBTRASHLN-XGCAABAXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 17150 nM (pChEMBL 4.769999980926514)
Descriptors: MW 555.95, ALogP 7.26, HBA 2, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(NC1CCC(F)(F)CC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: VFCFRNBIFMNTOD-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 13070 nM (pChEMBL 4.880000114440918)
Descriptors: MW 555.95, ALogP 7.26, HBA 2, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: DLEGYAJVPJEXJD-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 553.96, ALogP 6.84, HBA 3, HBD 2, PSA 63.25, QED 0.29
Compound (SMILES): O=C(NC1CCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: AMAKXBAXHDIALG-GHZUAHJPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 589.94, ALogP 7.08, HBA 3, HBD 2, PSA 63.25, QED 0.26
Compound (SMILES): O=C(N[C@@H]1CCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: AMAKXBAXHDIALG-IBVKSMDESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 589.94, ALogP 7.08, HBA 3, HBD 2, PSA 63.25, QED 0.26
Compound (SMILES): O=C(N[C@H]1CCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: AMAKXBAXHDIALG-FNZWTVRRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 589.94, ALogP 7.08, HBA 3, HBD 2, PSA 63.25, QED 0.26
Compound (SMILES): O=C(NC1CC1(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: XJUOPIKMFWLXFK-AKRCKQFNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 561.89, ALogP 6.3, HBA 3, HBD 2, PSA 63.25, QED 0.3
Compound (SMILES): O=C(NC1CC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: JKPLEZZMLLSVDS-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 575.91, ALogP 6.69, HBA 3, HBD 2, PSA 63.25, QED 0.28
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCCC1
InChIKey: DMFVXBROHLQAAQ-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 92530 nM (pChEMBL 4.03000020980835)
Descriptors: MW 539.93, ALogP 6.4, HBA 3, HBD 1, PSA 54.46, QED 0.34
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC(F)(F)C1
InChIKey: JMGHVKIMVDNFLW-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 19140 nM (pChEMBL 4.71999979019165)
Descriptors: MW 575.91, ALogP 6.65, HBA 3, HBD 1, PSA 54.46, QED 0.31
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CC[C@H](F)C1
InChIKey: MUIDARRFIBRCFR-DFBJGRDBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 66640 nM (pChEMBL 4.179999828338623)
Descriptors: MW 557.92, ALogP 6.35, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CC[C@@H](F)C1
InChIKey: MUIDARRFIBRCFR-CLOONOSVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 557.92, ALogP 6.35, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CC(F)(F)C(F)(F)C1
InChIKey: YDKKQJIIYDKIGB-QHCPKHFHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 611.89, ALogP 6.89, HBA 3, HBD 1, PSA 54.46, QED 0.28
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC(C(F)(F)F)C1
InChIKey: GQABHQZZYMNCSN-HHPDBAQJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 607.93, ALogP 7.19, HBA 3, HBD 1, PSA 54.46, QED 0.28
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC[C@@H]1C(F)(F)F
InChIKey: ZDLIMRSYHBJXIT-RDGATRHJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 607.93, ALogP 7.33, HBA 3, HBD 1, PSA 54.46, QED 0.27
Compound (SMILES): CCCNC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: OILMOUHSDFSECV-DEOSSOPVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 527.92, ALogP 6.31, HBA 3, HBD 2, PSA 63.25, QED 0.3
Compound (SMILES): O=C(NCCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: NORZGEJMRUDBDL-QHCPKHFHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 581.89, ALogP 6.85, HBA 3, HBD 2, PSA 63.25, QED 0.26
Compound (SMILES): O=C(NCC(F)(F)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: MDWIBDBYTJHKEJ-QFIPXVFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 617.87, ALogP 7.09, HBA 3, HBD 2, PSA 63.25, QED 0.24
Compound (SMILES): CCNC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: LRYPSUCKTMZWLL-QHCPKHFHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 513.89, ALogP 5.92, HBA 3, HBD 2, PSA 63.25, QED 0.35
Compound (SMILES): O=C(NCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: CWPDDPRIKADOKV-QFIPXVFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 567.86, ALogP 6.46, HBA 3, HBD 2, PSA 63.25, QED 0.29
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)CC1
InChIKey: NAKBZGQGRIHKEQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human TGM1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.58, ALogP 2.12, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: PBJKZVBUXYWKPE-RPIGTEBOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.03, ALogP 4.13, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: IDOZZJFHEYUHMV-FCNBXJQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 467.03, ALogP 3.25, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: IDOZZJFHEYUHMV-XOJSVIOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 467.03, ALogP 3.25, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl
InChIKey: DQECPTOKFUXHOW-FCNBXJQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 478.01, ALogP 2.81, HBA 5, HBD 2, PSA 110.5, QED 0.69
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1ccccc1C#N
InChIKey: ZJLVAYCYGSVTKL-IDDXMQBXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.57, ALogP 2.16, HBA 5, HBD 2, PSA 110.5, QED 0.74
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1cccs1
InChIKey: RNBHWOSPHYFAGN-LNRHKILSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 424.59, ALogP 2.35, HBA 5, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1ccc(Br)s1
InChIKey: COFQAKCKCHDGNW-TUTDZANASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 503.48, ALogP 3.11, HBA 5, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: FMAKUZMSDBENNW-OPDSBUNKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.61, ALogP 2.83, HBA 5, HBD 2, PSA 99.6, QED 0.72
Compound (SMILES): CC[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: MLESUAMUQMNOHS-JAUICACMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 483.63, ALogP 3.22, HBA 5, HBD 2, PSA 99.6, QED 0.68