lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccccc1)CC2
InChIKey: VNYPQVUCHQJJKY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.43, ALogP 1.52, HBA 5, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C)cc1)CC2
InChIKey: TYYUCXQFCCAEAG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 367.45, ALogP 1.83, HBA 5, HBD 2, PSA 101.21, QED 0.81
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(CC)cc1)CC2
InChIKey: IJUBXZRRJZFHSD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.48, ALogP 2.09, HBA 5, HBD 2, PSA 101.21, QED 0.76
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)C)cc1)CC2
InChIKey: BXJNYBTXBRHAEU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in deoxycycline-induced CHO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 395.51, ALogP 2.65, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC)cc1)CC2
InChIKey: ROIRWMRJAZLSIC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 383.45, ALogP 1.53, HBA 6, HBD 2, PSA 110.44, QED 0.75
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: RJTJMAVCPOTSLB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 expressed in NCI-H716 cells assessed as increase in intracellular cAMP measured after 1 hr
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 437.42, ALogP 2.42, HBA 6, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(SC(F)(F)F)cc1)CC2
InChIKey: RCQZPPJSFWRFOE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.49, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.62
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(CC(F)(F)F)cc1)CC2
InChIKey: YOBBMLUJYRHUBY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 435.45, ALogP 2.63, HBA 5, HBD 2, PSA 101.21, QED 0.7
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)(F)F)cc1)CC2
InChIKey: MXGSPDOBOMJLPQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 417.46, ALogP 2.64, HBA 5, HBD 2, PSA 101.21, QED 0.72
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)(F)F)nc1)CC2
InChIKey: BUGSLBZKFVTYIA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.45, ALogP 2.03, HBA 6, HBD 2, PSA 114.1, QED 0.71
Compound (SMILES): CCc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: VYKWUKHQWPYYBR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.41, ALogP 2.55, HBA 5, HBD 1, PSA 98.41, QED 0.77
Compound (SMILES): CCOc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: CXIGYWOTNSPHEH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 438.41, ALogP 2.39, HBA 6, HBD 1, PSA 107.64, QED 0.71
Compound (SMILES): NC(=O)c1nc(C2CC2)nc2c1CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: MKQSXFDTQJFJRI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 434.42, ALogP 2.87, HBA 5, HBD 1, PSA 98.41, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1
InChIKey: HDUSSKFSDZVGIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 450.5, ALogP 4.14, HBA 8, HBD 0, PSA 98.62, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](OCCO)CC2)c(=O)n4C)cn1
InChIKey: FSVNGKNQJXMWJY-QAQDUYKDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kalpha reaction resulting in a decrease in FP signal. Mouse PI3-Kalpha P110 and P85 subunits were co-expressed in insect cells and co-purified to homogeneity. PI(4,5)P2 were obtained from Cayman. TAMRA-labeled PI(3,4,5)P3 were from Echelon, Grip1 PH domain from Dundee and other reagents were from Sigma. All assays were performed in a Corning solid black 96-well half area plate using LJL Analyst (Molecular Devices) at room temperature. The assay buffer contained 50 mM HEPES, pH 7.4, 150 mM NaCl.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 449.51, ALogP 2.85, HBA 9, HBD 1, PSA 104.29, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](O)CC2)c(=O)n4C)cn1
InChIKey: RUSWLTDNJLODMQ-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 405.46, ALogP 2.83, HBA 8, HBD 1, PSA 95.06, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C)CC2)c(=O)n4C)cn1
InChIKey: JEYFVTPEIYKAEC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 404.47, ALogP 2.62, HBA 8, HBD 0, PSA 78.07, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(C)=O)CC2)c(=O)n4C)cn1
InChIKey: TXQHNXLSHVFBCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.542 nM (pChEMBL 9.270000457763672)
Descriptors: MW 432.48, ALogP 2.54, HBA 8, HBD 0, PSA 95.14, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(C)nc5)nc4c32)CC1
InChIKey: NQLVCSKRIFKMMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 416.49, ALogP 2.84, HBA 7, HBD 0, PSA 85.91, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)CO)CC2)c(=O)n4C)cn1
InChIKey: ARICVBDWIFNOOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.532 nM (pChEMBL 9.270000457763672)
Descriptors: MW 432.48, ALogP 1.81, HBA 8, HBD 1, PSA 106.14, QED 0.53
Compound (SMILES): Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1
InChIKey: GACQNUHFDBEIQH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta
Measurement: Ki = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 446.51, ALogP 2.2, HBA 8, HBD 1, PSA 106.14, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)C(C)(C)O)CC2)c(=O)n4C)cn1
InChIKey: HLUSJQCZTNOZHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 460.54, ALogP 2.59, HBA 8, HBD 1, PSA 106.14, QED 0.5
Compound (SMILES): COCC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(C)nc5)nc4c32)CC1
InChIKey: NUZKZLIMRUWBCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.922 nM (pChEMBL 9.039999961853027)
Descriptors: MW 446.51, ALogP 2.46, HBA 8, HBD 0, PSA 95.14, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cccc6[nH]ncc56)nc4c32)CC1
InChIKey: DTPFVQJDLZXQAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.584 nM (pChEMBL 9.229999542236328)
Descriptors: MW 441.5, ALogP 3.01, HBA 7, HBD 1, PSA 101.7, QED 0.45
Compound (SMILES): CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6[nH]ncc6c5)nc4c32)CC1
InChIKey: FQDRPOULRUASJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.191 nM (pChEMBL 9.720000267028809)
Descriptors: MW 442.48, ALogP 2.4, HBA 8, HBD 1, PSA 114.59, QED 0.45
Compound (SMILES): C[C@H](O)C(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cccc6[nH]ncc56)nc4c32)CC1
InChIKey: YVXILUOSLZRLOG-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.395 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.52, ALogP 2.37, HBA 8, HBD 2, PSA 121.93, QED 0.42
Compound (SMILES): CC(=O)NCC(=O)NC(CCCNC(=O)CCNC(=O)C(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)NC(=O)CNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)(CCCNC(=O)CCNC(=O)C(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)NC(=O)CNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(=O)NCCC(N)=O
InChIKey: XHOMWNDJJGENGB-LSKAQUJHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells by time resolved fluorescence binding assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 5798.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)nn2)(NC(=O)CNC(=O)Cn2cc(CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)nn2)C(=O)NCCC(N)=O)nn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZBGMRTGEBJPQMV-QRKMJYCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells by time resolved fluorescence binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 2737.07
Compound (SMILES): CC(=O)NCCCC(CCCNC(C)=O)(NC(=O)CNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nn1)C(=O)NCCC(N)=O
InChIKey: GPZKVXMEMJSQSU-CSYVQODNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells by time resolved fluorescence binding assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1208.35
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cc(C)ncn2)C3)cc1
InChIKey: JFXLXTLDGUAURJ-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 488.6, ALogP 3.17, HBA 8, HBD 2, PSA 108.4, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nccn2C)C3)cc1
InChIKey: BALVINFSPVZXGT-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.59, ALogP 2.81, HBA 8, HBD 2, PSA 100.44, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(C)C)C3)cc1
InChIKey: RWSCHRBISRWGQQ-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 3.28, HBA 6, HBD 2, PSA 82.62, QED 0.75
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2CCCC2)C3)cc1
InChIKey: DVGJQKJHFIBNOB-SFHVURJKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 464.61, ALogP 3.81, HBA 6, HBD 2, PSA 82.62, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(S(C)(=O)=O)C3)cc1
InChIKey: TUXSNTZYUNPGSL-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 474.59, ALogP 1.83, HBA 7, HBD 2, PSA 116.76, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1
InChIKey: RGJOJUGRHPQXGF-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 2.27, HBA 7, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1
InChIKey: YHIZMVWXSFIBPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 478.53, ALogP 2.42, HBA 8, HBD 2, PSA 108.4, QED 0.56
Compound (SMILES): c1cnc(Nc2ccc(-c3nc4c(c(N5CCOCC5)n3)CCN(c3ncccn3)C4)cc2)nc1
InChIKey: DKLNXNDBZAPKFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.54, ALogP 2.87, HBA 10, HBD 1, PSA 105.08, QED 0.47
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(Nc3nn(C)c(=O)[nH]3)cc2)nc2c1CCN(c1ncccn1)C2
InChIKey: LBURYTYEJALZAH-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 500.57, ALogP 1.89, HBA 11, HBD 2, PSA 129.98, QED 0.42
Compound (SMILES): CCNc1c(Nc2ccc(-c3nc4c(c(N5CCOC[C@@H]5C)n3)CCN(c3ncccn3)C4)cc2)c(=O)c1=O
InChIKey: WQBQXDKHMCARPM-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 526.6, ALogP 2.49, HBA 11, HBD 2, PSA 125.47, QED 0.35
Compound (SMILES): O=c1cccc(Nc2ccc(-c3nc4c(c(N5CCOCC5)n3)CCN(c3ncccn3)C4)cc2)[nH]1
InChIKey: AXXCVYSHHQEWSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 482.55, ALogP 2.76, HBA 9, HBD 2, PSA 112.16, QED 0.44
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(Nc3nccc(=O)[nH]3)cc2)nc2c1CCN(c1ncccn1)C2
InChIKey: XOVPWJKTKOAVEP-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 497.56, ALogP 2.55, HBA 10, HBD 2, PSA 125.05, QED 0.42
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncc(F)cn2)C3)cc1
InChIKey: DEQRJEPSLGPYFN-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 492.56, ALogP 3, HBA 8, HBD 2, PSA 108.4, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ccnc(C)n2)C3)cc1
InChIKey: OESWUISVDCHYDK-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 488.6, ALogP 3.17, HBA 8, HBD 2, PSA 108.4, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(F)c3)cc1CC2
InChIKey: INKYZVZPRLGVGC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human Cyp11B1 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 29540 nM (pChEMBL 4.53000020980835)
Descriptors: MW 298.3, ALogP 3.01, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCc1c(F)cncc1-c1cc2c(c(F)c1F)-n1c(C)nnc1CC2
InChIKey: VTMXNTJMZMQGOG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human Cyp11B1 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 17296 nM (pChEMBL 4.760000228881836)
Descriptors: MW 344.34, ALogP 3.72, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): Cc1nnc2n1-c1cc(Cl)c(-c3cncc4ccccc34)cc1CC2
InChIKey: UBCIZDZFHHHVLK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human Cyp11B1 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 4.54, HBA 4, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): COc1c(C)cncc1-c1cc2c(cc1F)-n1c(C)nnc1CC2
InChIKey: WCHMUBHFHAPDQQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human Cyp11B1 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.19, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): Cc1nnc2n1-c1c(Cl)cc(-c3cnccc3C3CC3)cc1CC2
InChIKey: BMTHHLLPARVMJH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human Cyp11B1 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.83, ALogP 4.27, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): COC(C)(C)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: MDISRFPYOOBZRK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human Cyp11B1 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 334.42, ALogP 3.62, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): Cc1nnc2n1-c1c(Cl)cc(-c3cnccc3C(F)(F)F)cc1CC2
InChIKey: WFTJPVNBEIWXTI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human Cyp11B1 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.76, ALogP 4.41, HBA 4, HBD 0, PSA 43.6, QED 0.64
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc4ccccc34)cc1CC2
InChIKey: YYPWOUFRYYLCCO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human Cyp11B1 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 312.38, ALogP 3.89, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Fc1ccc(Cn2ccnc2)cn1
InChIKey: CMAQSIBGZCKMDL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]11-deoxycorticosterone as substrate preincubated for 60 mins prior to substrate addition measured after 50 mins by HPLC analysis
Measurement: IC50 = 1736 nM (pChEMBL 5.760000228881836)
Descriptors: MW 177.18, ALogP 1.47, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): NC1=N[C@@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1
InChIKey: WQDXYYJHDFSNIX-KZULUSFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.88, ALogP 3.65, HBA 5, HBD 2, PSA 80.37, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c(C34CC3CCSC(N)=N4)c2)nc1
InChIKey: WTFJZOZDEFATIG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP695 assessed as decrease in amyloid beta 40 level after 18 to 20 hrs by cellular assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.44, ALogP 3.01, HBA 6, HBD 2, PSA 104.16, QED 0.85
Compound (SMILES): NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
InChIKey: WQDXYYJHDFSNIX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP695 assessed as decrease in amyloid beta 40 level after 18 to 20 hrs by cellular assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.88, ALogP 3.65, HBA 5, HBD 2, PSA 80.37, QED 0.86
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3Cl)C[C@H]2CCS1
InChIKey: SEFSAJZVMRSUIZ-MGNBDDOMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.33, ALogP 4.31, HBA 5, HBD 2, PSA 80.37, QED 0.79
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)C[C@H]2CCS1
InChIKey: COCAUCFPFHUGAA-MGNBDDOMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP695 assessed as decrease in amyloid beta 40 level after 18 to 20 hrs by cellular assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.87, ALogP 3.79, HBA 5, HBD 2, PSA 80.37, QED 0.83
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]34C[C@H]3CCSC(N)=N4)c2)nc1
InChIKey: WTFJZOZDEFATIG-BLVKFPJESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP695 assessed as decrease in amyloid beta 40 level after 18 to 20 hrs by cellular assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 381.44, ALogP 3.01, HBA 6, HBD 2, PSA 104.16, QED 0.85
Compound (SMILES): NC1=NC2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CC2CCS1
InChIKey: COCAUCFPFHUGAA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP695 assessed as decrease in amyloid beta 40 level after 18 to 20 hrs by cellular assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.87, ALogP 3.79, HBA 5, HBD 2, PSA 80.37, QED 0.83
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2
InChIKey: JFTHETYASCLEPQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 733.86, ALogP 6.61, HBA 10, HBD 1, PSA 117.68, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OCCOCCOCCOC)CN(CCc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
InChIKey: KBOPYIFJKAZTPU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 866.02, ALogP 6.66, HBA 13, HBD 1, PSA 145.37, QED 0.04
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: LNCUOIFARAALBE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 587.68, ALogP 6.52, HBA 7, HBD 1, PSA 89.99, QED 0.21
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1
InChIKey: OASBKDULVGLJEP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 587.68, ALogP 6.52, HBA 7, HBD 1, PSA 89.99, QED 0.21
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
InChIKey: RTWTTZOCXJIFQF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 719.83, ALogP 6.57, HBA 10, HBD 1, PSA 117.68, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2
InChIKey: AJXVQXUPENYTDG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 719.84, ALogP 6.57, HBA 10, HBD 1, PSA 117.68, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2
InChIKey: CQOXFZXXVWFHCB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 719.83, ALogP 6.57, HBA 10, HBD 1, PSA 117.68, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OCCOCCOCCOC)CN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
InChIKey: APJIEKPFCVXORR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 851.99, ALogP 6.62, HBA 13, HBD 1, PSA 145.37, QED 0.05
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CCN3CCc4ccccc4C3)cc2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: XONXNNHMHOBHPW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 541.65, ALogP 6.54, HBA 5, HBD 1, PSA 71.53, QED 0.24
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: KTDLKOVVFMBNMC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 3214 nM (pChEMBL 5.489999771118164)
Descriptors: MW 601.7, ALogP 6.56, HBA 7, HBD 1, PSA 89.99, QED 0.19
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CN3CCc4ccccc4C3)cc2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: ISUMZRKRZDJHAN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 527.62, ALogP 6.5, HBA 5, HBD 1, PSA 71.53, QED 0.26
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CN3CCc4ccccc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1
InChIKey: AKAMCNVSSDZPIJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 527.62, ALogP 6.5, HBA 5, HBD 1, PSA 71.53, QED 0.26
Compound (SMILES): COc1cc(CCC(=O)O)oc(=O)c1
InChIKey: ANMIXQYGZDPTLJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reaction analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 198.17, ALogP 0.67, HBA 4, HBD 1, PSA 76.74, QED 0.77
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O
InChIKey: YKBGDHRTEYNXDH-PJIGFUFZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reaction analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.66, ALogP 6.11, HBA 4, HBD 1, PSA 88.51, QED 0.48
Compound (SMILES): COC(=O)C(C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C(=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIKey: DNSUHQKAVILGDE-IBOMGQAISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reaction analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 540.65, ALogP 3.82, HBA 8, HBD 0, PSA 128.72, QED 0.37
Compound (SMILES): CCOC(=O)C(C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C(=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIKey: BOKKJSLANHYHCM-OMSYNNOCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reaction analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 554.68, ALogP 4.21, HBA 8, HBD 0, PSA 128.72, QED 0.34
Compound (SMILES): CCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
InChIKey: AQLBEZWXOMWPSR-RBYMTXCUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reaction analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 486.65, ALogP 4.61, HBA 6, HBD 1, PSA 97.74, QED 0.57
Compound (SMILES): CCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIKey: AXIFNPRFDIZFNM-YNFACUOGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reaction analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 484.63, ALogP 4.82, HBA 6, HBD 0, PSA 94.58, QED 0.52
Compound (SMILES): CC(=O)O[C@H]1C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]2(C)CC(=O)C3=C(CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]12C
InChIKey: CKXRGSLEGLFLRZ-NWWXHUCFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reaction analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 542.71, ALogP 5.73, HBA 6, HBD 1, PSA 114.81, QED 0.41
Compound (SMILES): CC(CC(=O)C[C@@H](C)C1=CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: YBFMHFRKIFVPJA-LRGPFVJBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reaction analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.64, ALogP 4.26, HBA 6, HBD 2, PSA 125.81, QED 0.54
Compound (SMILES): COCC1(O)OC(=O)C=C1C
InChIKey: URFTVIJCFDWODA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reaction analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 158.15, ALogP -0.18, HBA 4, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O
InChIKey: IDMZBDJWQBWWLK-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 491.95, ALogP 3.02, HBA 7, HBD 2, PSA 121.7, QED 0.57
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(NS(N)(=O)=O)cc1
InChIKey: YOVWWVGGVAEQKY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 348.43, ALogP 3.07, HBA 3, HBD 4, PSA 113.32, QED 0.67
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1
InChIKey: FCCKSKICSSQMGH-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 310.33, ALogP 1.22, HBA 4, HBD 4, PSA 126.46, QED 0.66
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: WRANOMIXFVCXLB-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 312.4, ALogP 1.76, HBA 3, HBD 4, PSA 113.32, QED 0.68
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: OFGWUWVOYCDDMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 320.37, ALogP 1.62, HBA 3, HBD 4, PSA 113.32, QED 0.67
Compound (SMILES): CCCCOc1ccc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)cc1
InChIKey: BUWQWBZGHDKVMU-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 378.45, ALogP 3.12, HBA 4, HBD 4, PSA 122.55, QED 0.53
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: FKHJQNPTIBCNKB-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.34, ALogP 1.85, HBA 5, HBD 4, PSA 156.46, QED 0.48
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: WGCRUKXEVVQONI-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 340.79, ALogP 2.6, HBA 3, HBD 4, PSA 113.32, QED 0.69
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)NCCc2ccccc2)cc1
InChIKey: OYTPFDVBHFDGRO-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.4, ALogP 1.67, HBA 3, HBD 4, PSA 113.32, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1
InChIKey: HYJDBNCSABGIPG-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 334.4, ALogP 2.56, HBA 3, HBD 4, PSA 113.32, QED 0.69
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: TVLLMAWPUQUHII-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 382.45, ALogP 3.61, HBA 3, HBD 4, PSA 113.32, QED 0.54
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: XFGZTBICNOYBMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.72, ALogP 5.33, HBA 5, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(F)c(Oc2cncc(Cl)c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: QETXNFTVAKZKBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.15, ALogP 6.43, HBA 4, HBD 1, PSA 68.29, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cncc(Cl)c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: LIMFSRUCVSKRHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.6, ALogP 6.94, HBA 4, HBD 1, PSA 68.29, QED 0.41
Compound (SMILES): CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc(Cl)c1Oc1cncc(Cl)c1
InChIKey: QKTOTGBNJWCMHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.19, ALogP 6.49, HBA 5, HBD 1, PSA 85.36, QED 0.39
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)ccc1Oc1cncc(Cl)c1
InChIKey: RRWJTXTYXJZLDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 594.79, ALogP 5.74, HBA 6, HBD 2, PSA 106.62, QED 0.34
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1Oc1cncc(Cl)c1
InChIKey: VRSDQBOAXJCQAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 500.79, ALogP 5.38, HBA 5, HBD 2, PSA 97.39, QED 0.45
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Oc1cncc(Cl)c1
InChIKey: UEWAZFNUKGAOEV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.35, ALogP 4.73, HBA 5, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(I)cc2)ccc1Oc1cncc(Cl)c1
InChIKey: DLEOYLKIYQEQPJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 557.8, ALogP 4.68, HBA 5, HBD 2, PSA 97.39, QED 0.41