lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN(Cc1ccco1)Cc1ccc(OC(C)(C)C(=O)O)cc1Cl
InChIKey: JLTYPTFKOUUUIE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.98, ALogP 6.34, HBA 6, HBD 1, PSA 88.94, QED 0.27
Compound (SMILES): COc1cc(OC(C)(C)C(=O)O)ccc1CN(Cc1ccco1)Cc1nc(-c2ccccc2)oc1C
InChIKey: IGZXCNIFUNYGDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 490.56, ALogP 5.7, HBA 7, HBD 1, PSA 98.17, QED 0.29
Compound (SMILES): Cc1cc(CN(Cc2ccco2)Cc2nc(-c3ccccc3)oc2C)cc(C)c1OC(C)(C)C(=O)O
InChIKey: PKAYHBCJVLXTKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 488.58, ALogP 6.3, HBA 6, HBD 1, PSA 88.94, QED 0.28
Compound (SMILES): COc1cc(CN(Cc2ccco2)Cc2nc(-c3ccccc3)oc2C)ccc1OC(C)(C)C(=O)O
InChIKey: DAVWDSNIJIBJLM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 490.56, ALogP 5.7, HBA 7, HBD 1, PSA 98.17, QED 0.29
Compound (SMILES): Cc1cc(CN(Cc2ccco2)Cc2nc(-c3ccccc3)oc2C)ccc1OC(C)(C)C(=O)O
InChIKey: FVKKCTLOQNXGBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 474.56, ALogP 6, HBA 6, HBD 1, PSA 88.94, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1ccco1
InChIKey: ABKHIRSCVOSFNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 494.98, ALogP 6.34, HBA 6, HBD 1, PSA 88.94, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1ccco1
InChIKey: MCMKQWLSWICNRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 460.53, ALogP 5.69, HBA 6, HBD 1, PSA 88.94, QED 0.33
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1ccco1
InChIKey: LGXBDZFILXMOHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 539.43, ALogP 6.45, HBA 6, HBD 1, PSA 88.94, QED 0.25
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)c1ccccc1
InChIKey: NXUKBBNHWYAKAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 563.45, ALogP 6.5, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2nc(-c3cccc(Br)c3)oc2C)cc1
InChIKey: VDJWZNTVYYWJFZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 579.49, ALogP 6.87, HBA 6, HBD 1, PSA 85.03, QED 0.21
Compound (SMILES): CCCCN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1nc(-c2cccc(Br)c2)oc1C
InChIKey: OAOLPFIZBHMQTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.45, ALogP 6.46, HBA 5, HBD 1, PSA 75.8, QED 0.32
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccccc1)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CTSTWMFYSUHSAN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 549.47, ALogP 6.86, HBA 5, HBD 1, PSA 75.8, QED 0.23
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1CNCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: QDWLFLJRLKHMDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 459.34, ALogP 4.94, HBA 5, HBD 2, PSA 84.59, QED 0.5
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: MPQUTKCVLJIPOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 394.43, ALogP 4.07, HBA 5, HBD 2, PSA 101.66, QED 0.63
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CNCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ODBHLJHZZFBZKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 380.44, ALogP 4.18, HBA 5, HBD 2, PSA 84.59, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CNc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LQNSGBNWDUXBNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 366.42, ALogP 4.5, HBA 5, HBD 2, PSA 84.59, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCNc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FLOQPBOLRFMODQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 2, PSA 84.59, QED 0.6
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: IFBNBNQZLAZEHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.32, ALogP 5.28, HBA 5, HBD 1, PSA 81.79, QED 0.49
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cn(C)nc3c2)cn1
InChIKey: CXVAKQOAJSWZLY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 432.44, ALogP 2.21, HBA 9, HBD 1, PSA 128.02, QED 0.51
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cc(C)nn3c2)cn1
InChIKey: LRTRWENAVMGWOI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.44, ALogP 2.28, HBA 9, HBD 1, PSA 127.5, QED 0.51
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)cc3)c3cn(C)nc3c2)cn1
InChIKey: VFNOJEBCZRXYMG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 430.47, ALogP 3.42, HBA 7, HBD 1, PSA 102.24, QED 0.52
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3cn(C)nc3c2)cn1
InChIKey: CEMHBKRKARYDIJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 437.48, ALogP 3.12, HBA 8, HBD 1, PSA 116.07, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc(C(=O)Nc3cnc(C)cn3)cc3nn(C)cc23)cc1
InChIKey: XDESBYJMYYMFGZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 451.51, ALogP 3.51, HBA 8, HBD 1, PSA 116.07, QED 0.48
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3)c3cn(C)nc3c2)cn1
InChIKey: QGKMGOARLIHMTI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 463.52, ALogP 3.65, HBA 8, HBD 1, PSA 116.07, QED 0.46
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)N(C)C)cc3)c3cn(C)nc3c2)cn1
InChIKey: SGUBSBUVTZJSEK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.52, ALogP 2.97, HBA 8, HBD 1, PSA 119.31, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1ccc(Oc2cc(C(=O)Nc3cnc(C)cn3)cc3nn(C)cc23)cc1
InChIKey: BKZRZYGNNBKORP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 452.5, ALogP 2.62, HBA 8, HBD 2, PSA 128.1, QED 0.46
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(S(N)(=O)=O)cc3)c3cn(C)nc3c2)cn1
InChIKey: ZIVHEUUCEVSPRF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 438.47, ALogP 2.36, HBA 8, HBD 2, PSA 142.09, QED 0.49
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)c(F)c3)c3cn(C)nc3c2)cn1
InChIKey: ZGSFQZZAENVCIS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 427.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 449.45, ALogP 2.95, HBA 8, HBD 1, PSA 115.13, QED 0.5
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)c(F)c3)c3cn(C)nc3c2)cn1
InChIKey: UPZVKDRGBJLNEM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.46, ALogP 3.1, HBA 8, HBD 1, PSA 115.13, QED 0.49
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cn(C)nc3c2)cn1
InChIKey: WSAQOXUHJXNXTA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 432.44, ALogP 2.21, HBA 9, HBD 1, PSA 128.02, QED 0.51
Compound (SMILES): CCn1cc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)Nc3cnc(C)cn3)cc2n1
InChIKey: VSJORLZCLQYWOQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 451.51, ALogP 3.6, HBA 8, HBD 1, PSA 116.07, QED 0.48
Compound (SMILES): CCCn1cc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)Nc3cnc(C)cn3)cc2n1
InChIKey: SRIGNYPFWLBBRM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 465.54, ALogP 3.99, HBA 8, HBD 1, PSA 116.07, QED 0.44
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3cn(CCO)nc3c2)cn1
InChIKey: FAIDDEBXNVTRMU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 467.51, ALogP 2.58, HBA 9, HBD 2, PSA 136.3, QED 0.42
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3cn(C4CC4)nc3c2)cn1
InChIKey: PPRPRSUNPZRDPK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 463.52, ALogP 3.92, HBA 8, HBD 1, PSA 116.07, QED 0.46
Compound (SMILES): CCn1cc2c(Oc3cnc(C(=O)N(C)C)c(F)c3)cc(C(=O)Nc3cnc(C)cn3)cc2n1
InChIKey: YUOWWGGXVKBXNS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.47, ALogP 3.44, HBA 8, HBD 1, PSA 115.13, QED 0.47
Compound (SMILES): CCn1cc2c(Oc3cnc(C(=O)N4CCC4)c(F)c3)cc(C(=O)Nc3cnc(C)cn3)cc2n1
InChIKey: VRBFJTUHFBTQRQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 114.1 nM (pChEMBL 6.940000057220459)
Descriptors: MW 475.48, ALogP 3.58, HBA 8, HBD 1, PSA 115.13, QED 0.45
Compound (SMILES): CC(C)(C)C(CCCCC(=O)NO)CC(=O)Nc1ccccc1
InChIKey: JRMBLOKETNNOQB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 using Fluor-de-Lys as substrate compound pretreated for 30 mins before substrate addition by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.43, ALogP 3.74, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: SFUKSBBZRGPCJX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 414.64, ALogP 5.78, HBA 2, HBD 0, PSA 6.48, QED 0.61
Compound (SMILES): CN1CCN(CCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: LYYKTBPUPZEIDM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 428.66, ALogP 5.82, HBA 2, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CN1CCN(CCCc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: DOUDDYLEUDBZLJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 442.69, ALogP 6.21, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): c1ccc(CN2CCN(CCCc3ccc(C(c4ccccc4)C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1
InChIKey: YLUBGTJTYPZYJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.79, ALogP 7.79, HBA 2, HBD 0, PSA 6.48, QED 0.29
Compound (SMILES): c1ccc(C(c2ccc(CCCN3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: NLPCIAQGLDYVHC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.66, ALogP 5.87, HBA 2, HBD 1, PSA 15.27, QED 0.59
Compound (SMILES): c1ccc(C(c2ccc(CCCN3CCCCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: REMBWHNPACHZFU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 427.68, ALogP 7.45, HBA 1, HBD 0, PSA 3.24, QED 0.44
Compound (SMILES): CC(C)(Oc1ccc(CCCOc2nc3ccccc3s2)cc1)C(=O)O
InChIKey: HRBOXTXPCULZRY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.46, ALogP 4.55, HBA 5, HBD 1, PSA 68.65, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(CO)cc1)C(=O)O
InChIKey: LDUVTBWDSCVREM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 210.23, ALogP 1.42, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(C)(Oc1ccc(CCO)cc1)C(=O)O
InChIKey: FXJUEABMXGETGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 224.26, ALogP 1.46, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(C)(Oc1ccc(CCCO)cc1)C(=O)O
InChIKey: GNZJOMSLCZXFLM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 238.28, ALogP 1.85, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(C)(Oc1ccc(COc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIKey: BTZOLPOBEGTORZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 390.44, ALogP 4.74, HBA 4, HBD 1, PSA 72.83, QED 0.56
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIKey: XDQCXGIQDHMEQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 404.46, ALogP 4.78, HBA 4, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CC(C)(Oc1ccc(CCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIKey: XXMCSZSORHXNST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.49, ALogP 5.17, HBA 4, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): CC(C)(Oc1ccc(COc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: XKRVKDITBMJKRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.42, ALogP 5.3, HBA 4, HBD 1, PSA 64.99, QED 0.58
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: SZSMUACRRUJGKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 392.45, ALogP 5.34, HBA 4, HBD 1, PSA 64.99, QED 0.53
Compound (SMILES): CC(C)(Oc1ccc(CCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: CCMXOJVKRSVMCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 406.48, ALogP 5.73, HBA 4, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): CC(C)(Oc1ccc(COc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: KTRWPQTZGJZZRS-CMDGGOBGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 388.46, ALogP 5.68, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: CVNHNZXQBIXIMK-CMDGGOBGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.49, ALogP 5.72, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(CCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: KAVOGEVLUYEMMM-ZHACJKMWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.52, ALogP 6.11, HBA 3, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): CC(C)(Oc1ccc(COc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: GAKQARXXOLKBGC-OCOZRVBESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 390.44, ALogP 5.92, HBA 5, HBD 1, PSA 80.48, QED 0.48
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: HCISJKNVUOHNQX-OCEACIFDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 404.47, ALogP 5.97, HBA 5, HBD 1, PSA 80.48, QED 0.45
Compound (SMILES): CC(C)(Oc1ccc(CCCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: DDVMLELPQTXBNO-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 6.36, HBA 5, HBD 1, PSA 80.48, QED 0.31
Compound (SMILES): CC(C)(Oc1ccc(COc2nc3ccccc3s2)cc1)C(=O)O
InChIKey: WNWHZGJQNRHVGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 343.4, ALogP 4.12, HBA 5, HBD 1, PSA 68.65, QED 0.73
Compound (SMILES): CC(C)(Oc1ccc(CCOc2nc3ccccc3s2)cc1)C(=O)O
InChIKey: PYUZZYPBVXARII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 357.43, ALogP 4.16, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: DYZWQRFFNWBPHH-LICLKQGHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.5, ALogP 5.45, HBA 4, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CC(C)(Oc1ccc(CCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: KZPLJPWJYILVEI-XDHOZWIPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.53, ALogP 5.84, HBA 4, HBD 1, PSA 72.83, QED 0.23
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-VAUNDWNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-UDHOMVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 0.733 nM (pChEMBL 9.130000114440918)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1.O=C(O)/C=C/C(=O)O
InChIKey: BPJDDSUWCDNKFU-HEEGMBEQSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.09, ALogP 3.31, HBA 5, HBD 2, PSA 73.91, QED 0.55
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)C(=O)N(C)C.O=C(O)/C=C/C(=O)O
InChIKey: SQEOUOBMRVMVPO-GQTUSKKOSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.09, ALogP 2.36, HBA 5, HBD 2, PSA 84.99, QED 0.59
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1cccnc1.O=C(O)/C=C/C(=O)O
InChIKey: GVLKMXBMUUDBDZ-HLOXRVNSSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 512.1, ALogP 4.04, HBA 5, HBD 2, PSA 77.57, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)[C@@H]1CNC[C@H](C(=O)N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1
InChIKey: NLJHWBFWYCTFNJ-ZWKOTPCHSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.02, ALogP 2.68, HBA 4, HBD 2, PSA 81.75, QED 0.68
Compound (SMILES): CC(C)CCNC(=O)[C@@H]1CNC[C@H](CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1
InChIKey: XGYKQWJDBJCEAW-MOPGFXCFSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.04, ALogP 3.16, HBA 4, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): CC(C)CCNC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1.O=C(O)/C=C/C(=O)O
InChIKey: QKKANKYASRTTOU-VYJUCJBKSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 435.01, ALogP 2.91, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CC[C@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1.O=C(O)/C=C/C(=O)O
InChIKey: HYWUZEVEGAAFTO-KHGYOYFQSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.07, ALogP 3.69, HBA 4, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): CC(C)CC(CC(C)C)NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1.O=C(O)/C=C/C(=O)O
InChIKey: PRYNSJYVPQFOGQ-LDWSLUENSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.12, ALogP 4.32, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: RLWKZSHNMHIYQL-GIUXUWTDSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 483.06, ALogP 4.01, HBA 4, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: NJDDJHQFDIFPMB-HLOXRVNSSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.08, ALogP 4.4, HBA 4, HBD 2, PSA 64.68, QED 0.6
Compound (SMILES): N#Cc1ccc(OCc2ccc(Br)cc2)cc1C#N
InChIKey: UNQDLDFRWGNDLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 313.15, ALogP 3.77, HBA 3, HBD 0, PSA 56.81, QED 0.87
Compound (SMILES): N#Cc1ccc(OCc2ccccc2)cc1C#N
InChIKey: PCNDQXNVUWDUQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 234.26, ALogP 3.01, HBA 3, HBD 0, PSA 56.81, QED 0.82
Compound (SMILES): N#Cc1ccc(OCc2ccccc2)cc1
InChIKey: UDAOJHAASAWVIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 209.25, ALogP 3.14, HBA 2, HBD 0, PSA 33.02, QED 0.78
Compound (SMILES): N#Cc1ccc(SCc2ccccc2)cc1C#N
InChIKey: DZQBBCRLXMGVGW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 250.33, ALogP 3.72, HBA 3, HBD 0, PSA 47.58, QED 0.78
Compound (SMILES): N#Cc1ccc(SCc2ccc(Cl)cc2)cc1C#N
InChIKey: UYRDBRWTLBJCGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.77, ALogP 4.38, HBA 3, HBD 0, PSA 47.58, QED 0.79
Compound (SMILES): N#Cc1ccc(SCc2ccc(Br)cc2)cc1C#N
InChIKey: BYMBXVDUMFYTBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.22, ALogP 4.48, HBA 3, HBD 0, PSA 47.58, QED 0.78
Compound (SMILES): N#Cc1ccc(SCc2ccc(F)cc2)cc1C#N
InChIKey: AFDHBPNJHIYBKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 268.32, ALogP 3.86, HBA 3, HBD 0, PSA 47.58, QED 0.79
Compound (SMILES): COc1ccc(CSc2ccc(C#N)c(C#N)c2)cc1
InChIKey: YHCZXFMMLCIXRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 280.35, ALogP 3.73, HBA 4, HBD 0, PSA 56.81, QED 0.8
Compound (SMILES): N#Cc1ccc(Sc2ccc(Cl)cc2)cc1C#N
InChIKey: GTIAZJYYTMDICN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 270.74, ALogP 4.23, HBA 3, HBD 0, PSA 47.58, QED 0.82
Compound (SMILES): N#Cc1ccc(Sc2ccc(Br)cc2)cc1C#N
InChIKey: GGGYINYMYRKTGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 315.19, ALogP 4.34, HBA 3, HBD 0, PSA 47.58, QED 0.83
Compound (SMILES): N#Cc1ccc(SCCc2ccccc2)cc1C#N
InChIKey: IBTJMRRYPSOQHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 264.35, ALogP 3.76, HBA 3, HBD 0, PSA 47.58, QED 0.79
Compound (SMILES): N#Cc1ccc(SC2CCCCC2)cc1C#N
InChIKey: CXESXUITUZNGLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 242.35, ALogP 3.85, HBA 3, HBD 0, PSA 47.58, QED 0.79
Compound (SMILES): N#Cc1ccc(SC2CCCC2)cc1C#N
InChIKey: KCAGYIIVLFWRQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 228.32, ALogP 3.46, HBA 3, HBD 0, PSA 47.58, QED 0.78
Compound (SMILES): CC(C)CCSc1ccc(C#N)c(C#N)c1
InChIKey: LOFGBGBCVMZHMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 230.34, ALogP 3.57, HBA 3, HBD 0, PSA 47.58, QED 0.74
Compound (SMILES): N#Cc1ccc(SCc2ccccc2)cc1
InChIKey: OSFPURHZZWDHNR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 225.32, ALogP 3.85, HBA 2, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): N#Cc1ccc(SCc2ccc(Cl)cc2)cc1
InChIKey: WCVOKGUMZVZBJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 259.76, ALogP 4.5, HBA 2, HBD 0, PSA 23.79, QED 0.76
Compound (SMILES): N#Cc1ccc(SCc2ccc(Br)cc2)cc1
InChIKey: VGSIRAQVBHNNJM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 304.21, ALogP 4.61, HBA 2, HBD 0, PSA 23.79, QED 0.77
Compound (SMILES): N#Cc1ccc(SCc2ccc(F)cc2)cc1
InChIKey: HBZKLFOMYUYDEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 243.31, ALogP 3.99, HBA 2, HBD 0, PSA 23.79, QED 0.76
Compound (SMILES): COc1ccc(CSc2ccc(C#N)cc2)cc1
InChIKey: QCBZEQPRSNEPNA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 255.34, ALogP 3.86, HBA 3, HBD 0, PSA 33.02, QED 0.78
Compound (SMILES): N#Cc1ccc(Sc2ccccc2)cc1
InChIKey: BPUORBVHZGHTPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 211.29, ALogP 3.71, HBA 2, HBD 0, PSA 23.79, QED 0.76
Compound (SMILES): N#Cc1ccc(Sc2ccc(Cl)cc2)cc1
InChIKey: CNIPIGLQDBYVPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 245.73, ALogP 4.36, HBA 2, HBD 0, PSA 23.79, QED 0.78
Compound (SMILES): N#Cc1ccc(Sc2ccc(Br)cc2)cc1
InChIKey: YCEKGYNNBKDCNN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.19, ALogP 4.47, HBA 2, HBD 0, PSA 23.79, QED 0.81
Compound (SMILES): N#Cc1ccc(SCCc2ccccc2)cc1
InChIKey: RGMRPDCULUSBNT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 239.34, ALogP 3.89, HBA 2, HBD 0, PSA 23.79, QED 0.76
Compound (SMILES): N#Cc1ccc(SC2CCCCC2)cc1
InChIKey: DBRDMIJGGTUCPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 217.34, ALogP 3.98, HBA 2, HBD 0, PSA 23.79, QED 0.75
Compound (SMILES): COc1ncc(-c2sc(NC(C)=O)nc2C)o1
InChIKey: VPGLYOLFXSWEKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 253.28, ALogP 2.07, HBA 6, HBD 1, PSA 77.25, QED 0.91
Compound (SMILES): CSc1ncc(-c2sc(NC(C)=O)nc2C)o1
InChIKey: XRYPAHINEVVEMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 269.35, ALogP 2.79, HBA 6, HBD 1, PSA 68.02, QED 0.87
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(S(C)(=O)=O)o2)s1
InChIKey: OFOXQNICEHYXRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 301.35, ALogP 1.47, HBA 7, HBD 1, PSA 102.16, QED 0.92
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Nc3cccc(C(=O)O)c3)o2)s1
InChIKey: FSPSBPWQYZGGSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.38, ALogP 3.51, HBA 7, HBD 3, PSA 117.35, QED 0.64
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Cc3cccc(C(=O)O)c3)o2)s1
InChIKey: SGOYYGCKJKJAJU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 357.39, ALogP 3.35, HBA 6, HBD 2, PSA 105.32, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Nc3ccc(Cl)cc3)o2)s1
InChIKey: PPLANYBVXIWPNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 348.82, ALogP 4.46, HBA 6, HBD 2, PSA 80.05, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Nc3ccc(Cl)nc3)o2)s1
InChIKey: LNVODDCNVZTONG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 349.8, ALogP 3.86, HBA 7, HBD 2, PSA 92.94, QED 0.69