lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1
InChIKey: UPGPIAMSJRABNJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.41, ALogP 3.24, HBA 5, HBD 3, PSA 123.99, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1
InChIKey: CPOUJZWZCROKKO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.47, ALogP 2.79, HBA 6, HBD 3, PSA 141.06, QED 0.45
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3ccc(OCc4ccccc4)cc3)c3ccccc23)cc1
InChIKey: UPMAOTVCKCIDRZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 5.72, HBA 5, HBD 2, PSA 90.13, QED 0.33
Compound (SMILES): NC(=O)c1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1
InChIKey: VLDBVEVNWYYLPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.23, HBA 5, HBD 1, PSA 81.34, QED 0.79
Compound (SMILES): NC(=O)c1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1
InChIKey: RPAPWXMNDSVBBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 3.39, HBA 4, HBD 1, PSA 72.11, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Oc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1
InChIKey: ACPOSCKIZGKNQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.37, ALogP 5.09, HBA 5, HBD 1, PSA 87.33, QED 0.48
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Sc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1
InChIKey: UFEBBOFQEOFCFM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.43, ALogP 5.45, HBA 5, HBD 1, PSA 78.1, QED 0.45
Compound (SMILES): O=C(NCCO)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: VJYIHZYIBQTDLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.89, ALogP 4.93, HBA 6, HBD 3, PSA 96.37, QED 0.31
Compound (SMILES): COC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: WBLLIZAEHNGTFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 389.84, ALogP 5.48, HBA 5, HBD 1, PSA 64.11, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: SBYXSZIHLCFQLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.92, ALogP 5.16, HBA 6, HBD 2, PSA 107.2, QED 0.36
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)C
InChIKey: JFYHGKNSNOVMSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533, ALogP 6.2, HBA 6, HBD 2, PSA 93.21, QED 0.26
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: GGEHJVGXZKBQMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.84, ALogP 6.52, HBA 4, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: LSCYFDLABPHDDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.28, ALogP 6.66, HBA 3, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: VEPHZFSZVMEENH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.83, ALogP 6, HBA 3, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: KFJAJDCTCQRIBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.84, ALogP 6.22, HBA 5, HBD 1, PSA 56.27, QED 0.37
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: NECYRADWQZYUSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.28, ALogP 6.36, HBA 4, HBD 1, PSA 47.04, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: YALIPFXTGXTMIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.95, ALogP 6.74, HBA 5, HBD 2, PSA 76.14, QED 0.29
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: VASQLHYMDMDEEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.92, ALogP 6.35, HBA 5, HBD 2, PSA 76.14, QED 0.3
Compound (SMILES): COC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: AEBYVBCAWZMUGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.85, ALogP 5.99, HBA 6, HBD 1, PSA 73.34, QED 0.28
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GVLVIZRBGRSLTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Tested for prostaglandin E2 production as a function of COX-2 inhibition using endotoxin-treated murine RAW 264.7 macrophages
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.36, ALogP 3.1, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)c(F)c1
InChIKey: RKEKDPVGXZJANZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Tested for prostaglandin E2 production as a function of COX-2 inhibition using endotoxin-treated murine RAW 264.7 macrophages
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.36, ALogP 3.1, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1
InChIKey: KOMXYPUCIGOTMK-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.22, ALogP 4.18, HBA 6, HBD 2, PSA 85.95, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: OOZVBRTXODUTIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 5.7, HBA 4, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): CCOc1ccc(-c2nnc(Nc3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: YVILLAUFBGOYNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 5.45, HBA 5, HBD 1, PSA 56.27, QED 0.49
Compound (SMILES): CCOc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: SZFGQAKLVBGKMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.86, ALogP 6.09, HBA 4, HBD 1, PSA 47.04, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nnc(Nc3ccc(C)cc3)c3ccccc23)cc1
InChIKey: KQMCEYMYOXMWTA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 5.75, HBA 4, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: YQYCWIJBIAEYFN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.26, ALogP 6.86, HBA 4, HBD 1, PSA 47.04, QED 0.35
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: DDFWAYKUWUQIQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.81, ALogP 6.21, HBA 4, HBD 1, PSA 47.04, QED 0.41
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: ZEXOYEKJRIIUNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N)cc(Nc2ccc(Cl)cc2)n1
InChIKey: XJPZVZMQPYFVGZ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 360.24, ALogP 5.39, HBA 4, HBD 2, PSA 60.17, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C)cc2)c1
InChIKey: AHVUZSGPRJLFTI-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.83, ALogP 5.04, HBA 4, HBD 2, PSA 60.17, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C=O)cc2)c1
InChIKey: VPMSTXUURQETMW-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 353.81, ALogP 4.55, HBA 5, HBD 2, PSA 77.24, QED 0.66
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)c1
InChIKey: RUEHADWKPASNKW-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.27, ALogP 5.78, HBA 4, HBD 2, PSA 60.17, QED 0.59
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C)cc2)c1
InChIKey: XICKMYUDFYBMMA-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 353.85, ALogP 5.43, HBA 4, HBD 2, PSA 60.17, QED 0.64
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C=O)cc2)c1
InChIKey: JJCOCAHXDPGPEH-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.84, ALogP 4.94, HBA 5, HBD 2, PSA 77.24, QED 0.6
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(CO)cc2)c1
InChIKey: BDOZQGIPSDJVJJ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 369.85, ALogP 4.62, HBA 5, HBD 3, PSA 80.4, QED 0.59
Compound (SMILES): CCOc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1
InChIKey: OLBWJBMIMUGGOB-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.25, ALogP 4.57, HBA 6, HBD 2, PSA 85.95, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N)cc(Nc2ccc(C)cc2)n1
InChIKey: WRKHRRJXUCPGSL-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 339.83, ALogP 5.04, HBA 4, HBD 2, PSA 60.17, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)cc(N)n1
InChIKey: JOBIHAIPJWIJJU-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 360.24, ALogP 5.39, HBA 4, HBD 2, PSA 60.17, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(Nc2ccc(C)cc2)cc(N)n1
InChIKey: QSMVFZGULYFTSF-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 339.83, ALogP 5.04, HBA 4, HBD 2, PSA 60.17, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)c1
InChIKey: BRQGSKIIBQXZSA-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.24, ALogP 5.39, HBA 4, HBD 2, PSA 60.17, QED 0.65
Compound (SMILES): CCN1[C@H](C)CN(c2cc3c(cc2OC)CCN3C(=O)c2ccc(-c3cccc(C)n3)c3ccccc23)C[C@@H]1C
InChIKey: QKCBSVCHRGFMBU-PSWAGMNNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 534.7, ALogP 6.34, HBA 5, HBD 0, PSA 48.91, QED 0.3
Compound (SMILES): CCCN1[C@H](C)CN(c2cc3c(cc2OC)CCN3C(=O)c2ccc(-c3cccc(C)n3)c3ccccc23)C[C@@H]1C
InChIKey: ZWKRKMCSEOLRAV-PLQXJYEYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.73, ALogP 6.73, HBA 5, HBD 0, PSA 48.91, QED 0.27
Compound (SMILES): COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)Nc1cccc(Cl)c1Cl)CC2
InChIKey: DJTDQOVOQOPRSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.36, ALogP 4.35, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Nc1cccc(Cl)c1Cl)CC2
InChIKey: QVSCAPWRKYDFIQ-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.41, ALogP 5.13, HBA 4, HBD 1, PSA 48.05, QED 0.69
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1cccc(Cl)c1Cl)CC2
InChIKey: KDIHCTYKLWEQQU-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 448.39, ALogP 4.73, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1cccc(Cl)c1)CC2
InChIKey: HINHZLXQRNBPOF-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.95, ALogP 4.08, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2
InChIKey: VRZFVFUNXILBIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 492.62, ALogP 5.17, HBA 5, HBD 0, PSA 48.91, QED 0.39
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2
InChIKey: MVOJJKZIKGYDLT-ZRZAMGCNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 520.68, ALogP 5.95, HBA 5, HBD 0, PSA 48.91, QED 0.33
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2
InChIKey: VTQSIRZSABRYHH-SZPZYZBQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 506.65, ALogP 5.61, HBA 5, HBD 1, PSA 57.7, QED 0.39
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc(Cl)c1F)CC2
InChIKey: UEBSDSYSHPUUBY-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.97, ALogP 4.15, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc(F)c1C(F)(F)F)CC2
InChIKey: LENSCARMPJQNHV-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 479.52, ALogP 4.51, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Nc1cccc(C(F)(F)F)c1F)CC2
InChIKey: FNAMOYCZOLUALI-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.51, ALogP 4.98, HBA 4, HBD 1, PSA 48.05, QED 0.63
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Nc1cccc(C(F)(F)F)c1Cl)CC2
InChIKey: XFKUPJILUUYZFO-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 496.96, ALogP 5.49, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Oc1cccc(C(F)(F)F)c1F)CC2
InChIKey: WDHCYJJLJDGDGA-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.49, ALogP 4.94, HBA 5, HBD 0, PSA 45.25, QED 0.58
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Oc1cccc(C(F)(F)F)c1Cl)CC2
InChIKey: LPIHTSLSRSLMCN-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.95, ALogP 5.46, HBA 5, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1ccc(-c3ccccc3C)cc1)CC2
InChIKey: LISCDVLHPJIZGO-SZPZYZBQSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 469.63, ALogP 5.4, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(C(C)=O)cc3C)cc1)CC2
InChIKey: BSJHTYPPLODIKY-OYRHEFFESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 497.64, ALogP 5.26, HBA 5, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc(C(F)(F)F)c1F)CC2
InChIKey: KCKUPSFGTHKWRY-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.52, ALogP 4.51, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Nc1cccc(Cl)c1F)CC2
InChIKey: VJHAAOFTCZHNAY-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.95, ALogP 4.61, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cc(F)cc(F)c2)cc1
InChIKey: GIUSHVKXCZMRTP-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.58, ALogP 4.48, HBA 6, HBD 1, PSA 69.26, QED 0.33
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccc(C#N)c2)cc1
InChIKey: GVFGOTKMKZILQM-HHHXNRCGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 515.61, ALogP 4.07, HBA 7, HBD 1, PSA 93.05, QED 0.34
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccccc2OC)cc1
InChIKey: BUOGIJKSFWTRTG-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 520.63, ALogP 4.21, HBA 7, HBD 1, PSA 78.49, QED 0.32
Compound (SMILES): COc1cccc(COC[C@H]2CNCC(=O)N2c2ccc(OCCCOCc3ccccc3OC)cc2)c1
InChIKey: ZLKWCCYKVALKCV-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 520.63, ALogP 4.21, HBA 7, HBD 1, PSA 78.49, QED 0.32
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3cc(C)ncc3C)cc1)CC2
InChIKey: HEXHVFLXNKXXDE-OYRHEFFESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.62, ALogP 4.76, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2
InChIKey: NIWNFKULYGXYCB-SZPZYZBQSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.69, ALogP 5.76, HBA 7, HBD 0, PSA 74.94, QED 0.31
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2
InChIKey: QNLSCNDZNSALTM-OYRHEFFESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 537.66, ALogP 5.42, HBA 7, HBD 1, PSA 83.73, QED 0.36
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(N4CCCC4=O)nc3C)cc1)CC2
InChIKey: DHWXJBQISUPOGI-OYRHEFFESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.68, ALogP 4.58, HBA 6, HBD 1, PSA 78.01, QED 0.51
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4ncccn4)cc3C)cc1)CC2
InChIKey: MYNNKOFZCVIYKH-ZRZAMGCNSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.68, ALogP 5.52, HBA 6, HBD 1, PSA 70.59, QED 0.36
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccccc2)cc1
InChIKey: CDEOHGORVINGIT-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 490.6, ALogP 4.2, HBA 6, HBD 1, PSA 69.26, QED 0.36
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: JPNLUTWWAAJFHI-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 558.6, ALogP 5.22, HBA 6, HBD 1, PSA 69.26, QED 0.29
Compound (SMILES): COc1ccc(COC[C@H]2CNCC(=O)N2c2ccc(OCCCOCc3ccccc3OC)cc2)cc1
InChIKey: RPPIEVXPNKPCMK-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 520.63, ALogP 4.21, HBA 7, HBD 1, PSA 78.49, QED 0.32
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(F)cc2)cc1
InChIKey: HIEBQOVZTSFULV-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 508.59, ALogP 4.34, HBA 6, HBD 1, PSA 69.26, QED 0.35
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(C)cc2)cc1
InChIKey: WLFMZZQNYNKPTI-HHHXNRCGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 504.63, ALogP 4.51, HBA 6, HBD 1, PSA 69.26, QED 0.35
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccc(Cl)c2)cc1
InChIKey: KHKRFTLTBNDXGR-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 525.05, ALogP 4.86, HBA 6, HBD 1, PSA 69.26, QED 0.32
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(Cl)cc2)cc1
InChIKey: KREKZWAGWSSHGO-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 525.05, ALogP 4.86, HBA 6, HBD 1, PSA 69.26, QED 0.32
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(F)c(C)c2)cc1
InChIKey: STZVJLMRCUIGKP-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 522.62, ALogP 4.65, HBA 6, HBD 1, PSA 69.26, QED 0.33
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccc(C(F)(F)F)c2F)cc1
InChIKey: SRRBYMWEYRAMOB-XMMPIXPASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 576.59, ALogP 5.36, HBA 6, HBD 1, PSA 69.26, QED 0.22
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(F)cc2Cl)cc1
InChIKey: YTWPNMBYOAHYMX-RUZDIDTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 543.04, ALogP 5, HBA 6, HBD 1, PSA 69.26, QED 0.31
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccc(OC(F)(F)F)c2)cc1
InChIKey: XITDJHAGQJZLKV-RUZDIDTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 574.6, ALogP 5.1, HBA 7, HBD 1, PSA 78.49, QED 0.27
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccc(C)c2)cc1
InChIKey: HWRBHLIDFCYLEV-HHHXNRCGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 504.63, ALogP 4.51, HBA 6, HBD 1, PSA 69.26, QED 0.35
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccc(C(F)(F)F)c2)cc1
InChIKey: XNTIPHOHXROUDR-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 558.6, ALogP 5.22, HBA 6, HBD 1, PSA 69.26, QED 0.29
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccccc2F)cc1
InChIKey: CSIPPRRZKJWZCV-RUZDIDTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 508.59, ALogP 4.34, HBA 6, HBD 1, PSA 69.26, QED 0.35
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: OWXOUKWUYWQYMJ-XMMPIXPASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 559.49, ALogP 5.51, HBA 6, HBD 1, PSA 69.26, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: DCPAXQQJNAEXJW-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 559.49, ALogP 5.51, HBA 6, HBD 1, PSA 69.26, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: MUCLFAUMYUHFOS-XMMPIXPASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 576.59, ALogP 5.36, HBA 6, HBD 1, PSA 69.26, QED 0.22
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: BCCRJSQTEBENFE-XMMPIXPASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 593.04, ALogP 5.87, HBA 6, HBD 1, PSA 69.26, QED 0.25
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccccc2C(F)(F)F)cc1
InChIKey: BDBGRYWLAOVVDC-RUZDIDTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 558.6, ALogP 5.22, HBA 6, HBD 1, PSA 69.26, QED 0.29
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(C)c(Cl)c2)cc1
InChIKey: QQURHVSYCUIBEE-AREMUKBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 539.07, ALogP 5.16, HBA 6, HBD 1, PSA 69.26, QED 0.3
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(F)c(F)c2)cc1
InChIKey: OSVGIWNUAUKJBB-XMMPIXPASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.58, ALogP 4.48, HBA 6, HBD 1, PSA 69.26, QED 0.33
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccccn2)cc1
InChIKey: NFZBPJHVQWPRSE-RUZDIDTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.59, ALogP 3.6, HBA 7, HBD 1, PSA 82.15, QED 0.37
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COCc2ccc(F)cc2)cc1
InChIKey: HIEBQOVZTSFULV-SANMLTNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 508.59, ALogP 4.34, HBA 6, HBD 1, PSA 69.26, QED 0.35
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COCc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: BCCRJSQTEBENFE-DEOSSOPVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 593.04, ALogP 5.87, HBA 6, HBD 1, PSA 69.26, QED 0.25
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COCc2cccnc2)cc1
InChIKey: WPYDZJMOARSIDS-VWLOTQADSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.59, ALogP 3.6, HBA 7, HBD 1, PSA 82.15, QED 0.37
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: UHBHXSDKGLPPGO-HTDHLNIYSA-N
Target: Chitinase A (SINGLE PROTEIN), Serratia marcescens
UniProt: P07254
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 675.7, ALogP -2.79, HBA 9, HBD 10, PSA 288.32, QED 0.08
Compound (SMILES): c1ccc(-c2cnc3c(c2)C[C@@]2(CN4CCC2CC4)O3)cc1
InChIKey: GIRLVGYIIVFTLI-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3A receptor (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 292.38, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): O=C1NC[C@]2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-SECBINFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccncc2)cc1
InChIKey: OHZGACXPQOZCJF-RUZDIDTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.59, ALogP 3.6, HBA 7, HBD 1, PSA 82.15, QED 0.37
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccnc2)cc1
InChIKey: WPYDZJMOARSIDS-RUZDIDTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.59, ALogP 3.6, HBA 7, HBD 1, PSA 82.15, QED 0.37
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1csc(-c2ccccc2)n1
InChIKey: ALPVAQHXSGKIAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 121.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.43, ALogP 2.63, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)NCCN1CCCCC1)Cc1ccc(Cl)cc1
InChIKey: IFYSHYSCLCXIBE-GTCGAKFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 590.01, ALogP 6.22, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(-c2ccccc2)sn1
InChIKey: TUGCSSXNWNFFQS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 313.43, ALogP 2.63, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2ccccc2)s1
InChIKey: LEUSUHAAYXEGAO-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 312.44, ALogP 3.24, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(=O)O.O=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2ccccc2)s1
InChIKey: NYEXZNIFVRLHBH-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 312.44, ALogP 3.24, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(=O)O.O=C(N[C@@H]1CN2CCC1CC2)c1ccc(-c2ccccc2)s1
InChIKey: NYEXZNIFVRLHBH-XFULWGLBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 312.44, ALogP 3.24, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): c1cncc(CNc2cnc3c(c2)C[C@@]2(CN4CCC2CC4)O3)c1
InChIKey: QYYVTUDQOZKIJO-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 322.41, ALogP 2.49, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2ccccn2)s1
InChIKey: UUSSDOJBSVGPEU-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 313.43, ALogP 2.63, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccccc2)s1
InChIKey: LEUSUHAAYXEGAO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 312.44, ALogP 3.24, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2cccs2)s1
InChIKey: BUAOGICCFROPLN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 318.47, ALogP 3.3, HBA 4, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)NC2CN3CCC2CC3)s1
InChIKey: RLVDAYZJKKWRFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 268.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.46, ALogP 3.25, HBA 4, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccccc2Cl)s1
InChIKey: DBQAISAIFZUCHJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 524.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 346.88, ALogP 3.89, HBA 3, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc2ccccc2s1
InChIKey: SSOHJAKQLOENEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 286.4, ALogP 2.73, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1csc(-c2ccccc2)c1
InChIKey: NKPRIPDEFRADKU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 312.44, ALogP 3.24, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(C)C[C@H](NC(c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VPRPGHWVFIVNRD-LSLKUGRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.25, ALogP 3.7, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RSIVRPBUNKODPD-ZEQRLZLVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B from human
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 487.57, ALogP 4.01, HBA 5, HBD 3, PSA 80.19, QED 0.47
Compound (SMILES): CC(C)CC(NC(c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RSIVRPBUNKODPD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 487.57, ALogP 4.01, HBA 5, HBD 3, PSA 80.19, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)C(N)=O
InChIKey: XUAXNXXWECYWCL-OALUTQOASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 484.53, ALogP -0.25, HBA 6, HBD 4, PSA 164.53, QED 0.38