lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C)cc2C(C)=O)nc[nH]c1=O
InChIKey: QEAZXLTUYQPBFL-AATRIKPKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 312.33, ALogP 2.68, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): CCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: SKIYONJRQKGOFW-CMDGGOBGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.32, ALogP 2.34, HBA 6, HBD 1, PSA 98.35, QED 0.65
Compound (SMILES): CC(=O)/C=C/c1c(Oc2c(C)cc(C(C)=O)cc2C)nc[nH]c1=O
InChIKey: VQNHSRFQHIGXEQ-AATRIKPKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 326.35, ALogP 2.98, HBA 5, HBD 1, PSA 89.12, QED 0.67
Compound (SMILES): COC(=O)c1cc(Cl)ccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: KSIFOSFTCXFSSU-HWKANZROSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 348.74, ALogP 2.6, HBA 6, HBD 1, PSA 98.35, QED 0.66
Compound (SMILES): CCCCCCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: OCTCCMIASLEURU-VAWYXSNFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.43, ALogP 3.9, HBA 6, HBD 1, PSA 98.35, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)cc1
InChIKey: MKRCJRKXDMLVKG-RUDMXATFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.32, ALogP 2.34, HBA 6, HBD 1, PSA 98.35, QED 0.65
Compound (SMILES): CC(=O)/C=C/c1c(Oc2cc(C(F)(F)F)ccc2Cl)nc[nH]c1=O
InChIKey: KNFQKRQPKVNTLJ-DUXPYHPUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.7, ALogP 3.84, HBA 4, HBD 1, PSA 72.05, QED 0.84
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2CCC(C)=O)c1
InChIKey: BPVCUUVSIMTWRH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.31, ALogP 1.87, HBA 6, HBD 1, PSA 98.35, QED 0.82
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2C2CC(C)=NN2C(C)=O)c1
InChIKey: MXKQUYKXXYWZKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.37, ALogP 2.02, HBA 7, HBD 1, PSA 113.95, QED 0.82
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)c1O
InChIKey: SEHVRKPXIDOTRX-QQDDVHTNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 648.71, ALogP 8.26, HBA 9, HBD 7, PSA 171.82, QED 0.07
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2C2CC(C)=NN2C)c1
InChIKey: OUQLVXZDJINDCF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.36, ALogP 2.1, HBA 7, HBD 1, PSA 96.88, QED 0.85
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2C2CC(C)=NN2)c1
InChIKey: BNPMHXSUWQBONJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.33, ALogP 1.76, HBA 7, HBD 2, PSA 105.67, QED 0.83
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2ccncc2)c1
InChIKey: QKFUPMBPBALCRY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 323.31, ALogP 2.41, HBA 6, HBD 1, PSA 94.17, QED 0.74
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2cccc(N)c2)c1
InChIKey: AYHCFLMUWKHNBB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 337.34, ALogP 2.6, HBA 6, HBD 2, PSA 107.3, QED 0.56
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2cccc(OC)c2)c1
InChIKey: ACTKNTNZKYOKDL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.35, ALogP 3.02, HBA 6, HBD 1, PSA 90.51, QED 0.71
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2ccccc2)c1
InChIKey: FRQVDWUFJNYMHD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 322.32, ALogP 3.02, HBA 5, HBD 1, PSA 81.28, QED 0.75
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2cccc(C)c2)c1
InChIKey: OJLAVGPKIOUCKP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.35, ALogP 3.32, HBA 5, HBD 1, PSA 81.28, QED 0.74
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: AEUDFMRQSRTMSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 667.74, ALogP 6.58, HBA 10, HBD 2, PSA 122.23, QED 0.18
Compound (SMILES): CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: KJUCPVIVNLPLEE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 667.74, ALogP 6.58, HBA 10, HBD 2, PSA 122.23, QED 0.18
Compound (SMILES): CN1CC[C@]23C[C@H]1CC[C@H]2Oc1c(O)cccc13
InChIKey: CFTBJOBXKMLPAY-WDBKCZKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells coexpressing human recombinant KOP after 2 hrs by liquid scintillation counting
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1cccc2c1O[C@@H]1CC[C@@H]3C[C@]21CCN3CCc1ccccc1
InChIKey: QGADLXMTFNOCAX-NQSCKRDGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells coexpressing human recombinant KOP after 2 hrs by liquid scintillation counting
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CC[C@]23C[C@H]1CC[C@H]2Oc1ccc(O)cc13
InChIKey: XSUYNLVDLMCOCB-VCTAVGKDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells coexpressing human recombinant KOP after 2 hrs by liquid scintillation counting
Measurement: Ki > 8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](CC[C@H]1O2)C3
InChIKey: NEVNFUOTQDJGBE-ZPMCFJSWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells coexpressing human recombinant KOP after 2 hrs by liquid scintillation counting
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](CC[C@@H]1O2)C3
InChIKey: NEVNFUOTQDJGBE-VOQZNFBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells coexpressing human recombinant KOP after 2 hrs by liquid scintillation counting
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1cccc2c1O[C@H]1CC[C@@H]3C[C@]21CCN3CCc1ccccc1
InChIKey: QGADLXMTFNOCAX-PIPMEXSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells coexpressing human recombinant KOP after 2 hrs by liquid scintillation counting
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
InChIKey: XECPAIJNBXCOBO-MMPJQOAZSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 30880 nM (pChEMBL 4.510000228881836)
Descriptors: MW 192.12, ALogP -2.92, HBA 6, HBD 4, PSA 124.29, QED 0.35
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: LHQIHZSYSNEJIN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 452.56, ALogP 5.1, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): Cn1nc(C(=O)NCCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: AOWRNBGAGSLHKJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 424.51, ALogP 3.69, HBA 6, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3OC)nc1-2
InChIKey: FRHNISWTMRBFQX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 3168 nM (pChEMBL 5.5)
Descriptors: MW 482.59, ALogP 5.11, HBA 7, HBD 2, PSA 93.96, QED 0.38
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3OC(F)(F)F)nc1-2
InChIKey: ONVBPMGFFPXAMJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 536.56, ALogP 6, HBA 7, HBD 2, PSA 93.96, QED 0.3
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC)nc1-2
InChIKey: ZWRLLBAFCKACAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 3034 nM (pChEMBL 5.519999980926514)
Descriptors: MW 525.61, ALogP 4.2, HBA 8, HBD 3, PSA 137.05, QED 0.31
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC(F)(F)F)nc1-2
InChIKey: BJCDONGBHGLZHP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 579.58, ALogP 5.09, HBA 8, HBD 3, PSA 137.05, QED 0.26
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc1-2
InChIKey: WGZYFFJOGZFXBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 622.77, ALogP 4.93, HBA 9, HBD 3, PSA 126.3, QED 0.24
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OC)nc1-2
InChIKey: ATKPMPVOTNGCIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 1652 nM (pChEMBL 5.78000020980835)
Descriptors: MW 596.74, ALogP 4.4, HBA 9, HBD 3, PSA 126.3, QED 0.23
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OC(F)(F)F)nc1-2
InChIKey: MJJRBRKTAAJGIY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 650.71, ALogP 5.29, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3OC)nc1-2
InChIKey: LTKUHPWNVCRTSA-MUUNZHRXSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 662.84, ALogP 5.81, HBA 9, HBD 2, PSA 117.51, QED 0.22
Compound (SMILES): C[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCc3ccccc3)C[C@@H]21
InChIKey: INWIOXGUKUPWQZ-ZBYYUNFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor by GTP-gamma S binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 384.55, ALogP 3.51, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BTCRKOKVYTVOLU-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Affinity On-target Cellular interaction: (AMG uptake assay in presence of 25% human plasma, 293.ETN cells) EUB0002515a SLC5A2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.94, ALogP 2, HBA 7, HBD 4, PSA 108.61, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCN2CCOCC2)c2cc(F)ccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: BLDKSPMUUHPOSY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 589.71, ALogP 4.24, HBA 5, HBD 2, PSA 94.22, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1C(=O)N(CCN2CCOCC2)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: CQZCZDQNWSMZQD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 589.71, ALogP 4.24, HBA 5, HBD 2, PSA 94.22, QED 0.47
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O.Cl
InChIKey: YGLIKELHOXHWBG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma incubated for 60 mins using H-lys-Ala-pNA.2HCl substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.46, ALogP 2.65, HBA 5, HBD 2, PSA 100.34, QED 0.66
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: XZZBNNQOCGAOGE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urine urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.28, ALogP 2.51, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccccc12
InChIKey: JZSOCPVJALRMLO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urine urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by spectrophotometric analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 294.31, ALogP 2.82, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CC(C)OC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: TUVRJMZAVSFWPS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urine urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by spectrophotometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.34, ALogP 3.29, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): O=C(OCC(F)(F)F)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: VRSNFZZDYDJHIZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urine urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.28, ALogP 3.44, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CCCC(=O)n1nc(C(=O)OCC)c2ccccc21
InChIKey: BEBRMDOKWTVVIE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urine urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by spectrophotometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.29, ALogP 2.65, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(C(=O)Cc1ccccc1)C2)NO
InChIKey: WUGRYAJUCLYESW-VQHVLOKHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.36, ALogP 2.29, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: CKDQKKHRBBRACM-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.43, ALogP 3.08, HBA 3, HBD 3, PSA 85.43, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C2)NO
InChIKey: STCUWCYDLVMFEY-GQCTYLIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.42, ALogP 1.97, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)cc1
InChIKey: FPQYARBHMSUIMN-YCRREMRBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.42, ALogP 1.92, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(CCC1CCCCC1)C2)NO
InChIKey: KRVGKRFOWVTXGV-VQHVLOKHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.43, ALogP 3.49, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(CCc1c[nH]c3ccccc13)C2)NO
InChIKey: PHMSOOBTXSCMBO-SOFGYWHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 3.24, HBA 3, HBD 3, PSA 68.36, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(CCc1cnn3ccccc13)C2)NO
InChIKey: KMTIRMHMRODSJK-FNORWQNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.41, ALogP 2.41, HBA 5, HBD 2, PSA 69.87, QED 0.42
Compound (SMILES): O=C(/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)NO
InChIKey: HUEAJPZXQQNXEH-VVMPFRHBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 287.31, ALogP 2.83, HBA 4, HBD 2, PSA 67.79, QED 0.28
Compound (SMILES): O=C(/C=C/C=C/CCCCc1ccc2c(c1)OCO2)NO
InChIKey: FKKOKPKLSREYPZ-REBBJWOHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate by fluorescence assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.33, ALogP 2.75, HBA 4, HBD 2, PSA 67.79, QED 0.27
Compound (SMILES): CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: DLTVVRXWOBVXKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: WWYBLKJQTZEQJI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: MNTCOTRECJTQGA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: SNUWMFKTNXRPDM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: KMEOYPGTFKFRIU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: BUUSMCXWJODWGQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: AWEMWUWHNYCICC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: IQSQCPMGGRPOBO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: HZAPYSMRYZAAMC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: PFIMMJZGVMTLHR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RIUNQSHAGGLFPV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: ISXXEQSWBNIUKX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(O[C@H]4CCOC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: QSRAFHYPMDCEPG-VWLOTQADSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 590.69, ALogP 2.82, HBA 10, HBD 2, PSA 134.28, QED 0.36
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN4CCCCC4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AKFJKRXXJVIFOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 560.66, ALogP 3.24, HBA 9, HBD 3, PSA 133.84, QED 0.36
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: DHEJWIJAJGWEQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 534.62, ALogP 2.66, HBA 9, HBD 2, PSA 125.05, QED 0.43
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: MPVZERIWUAYICQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 520.59, ALogP 2.32, HBA 9, HBD 3, PSA 133.84, QED 0.39
Compound (SMILES): CNCCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BSEOICSDTQOYIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 520.59, ALogP 2.32, HBA 9, HBD 3, PSA 133.84, QED 0.39
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: MGQDDAHTGNTYQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 532.61, ALogP 2.42, HBA 9, HBD 2, PSA 125.05, QED 0.49
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCNC(C)(C)C4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: WKNDGMHLNPGXII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 546.63, ALogP 2.85, HBA 9, HBD 3, PSA 133.84, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(OC5COC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: GWUBKHKZPMKGGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 574.64, ALogP 2.18, HBA 10, HBD 2, PSA 134.28, QED 0.43
Compound (SMILES): CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: XJPHXYLUBXRUNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 560.66, ALogP 3.19, HBA 9, HBD 2, PSA 125.05, QED 0.45
Compound (SMILES): CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: MSLMLOUWBRFGOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 562.68, ALogP 3.44, HBA 9, HBD 2, PSA 125.05, QED 0.38
Compound (SMILES): CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: KAAMQZKICBFHHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 548.65, ALogP 3.1, HBA 9, HBD 3, PSA 133.84, QED 0.35
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: PDNXSGBKBLMGHI-MHZLTWQESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 616.72, ALogP 3.35, HBA 10, HBD 2, PSA 134.28, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCN2CCCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1
InChIKey: XTHMHKVQVQAVJS-MHZLTWQESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 616.72, ALogP 3.4, HBA 10, HBD 3, PSA 143.07, QED 0.31
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1
InChIKey: QDCAVNQUDWDLDZ-SANMLTNESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 602.7, ALogP 3.01, HBA 10, HBD 3, PSA 143.07, QED 0.32
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: IXMCVAWUFQXLOS-VWLOTQADSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 588.67, ALogP 2.57, HBA 10, HBD 2, PSA 134.28, QED 0.42
Compound (SMILES): CN1C2CCC1CC(Oc1nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n1)C2
InChIKey: LAOASXUCQVXLAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 558.64, ALogP 3.12, HBA 9, HBD 3, PSA 147.83, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(=O)nc(N5CCOCC5)[nH]4)cc3)cc2)CC1
InChIKey: FMXJLJWHHSYGHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 518.58, ALogP 1.7, HBA 8, HBD 3, PSA 135.79, QED 0.46
Compound (SMILES): CCNC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: NWYXNUNTGUOICU-IIBYNOLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.48, ALogP 3.78, HBA 2, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CN(C)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: VFVKUTVWLQUMFR-IIBYNOLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.48, ALogP 3.73, HBA 2, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): COCCN(CCOC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: ZWQFKHFUOPFJAH-CJFMBICVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 488.59, ALogP 3.76, HBA 4, HBD 2, PSA 86.9, QED 0.51
Compound (SMILES): CN(CCO)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: YIHFFXWGJWZDBZ-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.51, ALogP 3.09, HBA 3, HBD 3, PSA 88.67, QED 0.59
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCC1
InChIKey: GWCRDVWAXLTOOC-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.49, ALogP 3.87, HBA 2, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: MSOSXJRGMKTMRH-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.52, ALogP 4.26, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCCC1
InChIKey: JHJMGOJWLZEDEQ-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.55, ALogP 4.65, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCCCC1
InChIKey: HRLSOMUMSXEQJD-CJFMBICVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.57, ALogP 5.04, HBA 2, HBD 2, PSA 68.44, QED 0.57
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC=CC1
InChIKey: SZKMGEACPMFNPI-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.5, ALogP 4.04, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1C=CCCC1
InChIKey: HRNWSAWUOFZVFE-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.53, ALogP 4.78, HBA 2, HBD 2, PSA 68.44, QED 0.6
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCNCC1
InChIKey: VWEZJTHPKBQXNE-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 441.54, ALogP 3.07, HBA 3, HBD 3, PSA 80.47, QED 0.57
Compound (SMILES): CN1CCN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CC1
InChIKey: CVGQIJAZGUTYJV-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 455.56, ALogP 3.41, HBA 3, HBD 2, PSA 71.68, QED 0.62
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCOCC1
InChIKey: YLMYBTJRYYSEKF-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.52, ALogP 3.5, HBA 3, HBD 2, PSA 77.67, QED 0.64
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCS(=O)(=O)CC1
InChIKey: LFLPETLMAIHEHG-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 490.59, ALogP 2.9, HBA 4, HBD 2, PSA 102.58, QED 0.58
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCC(O)CC1
InChIKey: CAOVBFVVCXSCPJ-HOYKHHGWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.55, ALogP 3.62, HBA 3, HBD 3, PSA 88.67, QED 0.55
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@@H](O)[C@@H](O)C1
InChIKey: FCCMYTLKPUHBPV-BMZZKGLRSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.55, ALogP 2.59, HBA 4, HBD 4, PSA 108.9, QED 0.46
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@H](O)C1
InChIKey: YGQOORWVQMHJON-HFJQGTKSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.52, ALogP 3.23, HBA 3, HBD 3, PSA 88.67, QED 0.57
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2F)C1)N1CCCC1
InChIKey: QVPUWQGLNOQOLC-UZUQRXQVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.51, ALogP 4.4, HBA 2, HBD 2, PSA 68.44, QED 0.62
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccc(F)c2)C1)N1CCCC1
InChIKey: YGPFKAKIRJHMEB-UZUQRXQVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.51, ALogP 4.4, HBA 2, HBD 2, PSA 68.44, QED 0.62
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccc(F)cc2)C1)N1CCCC1
InChIKey: BHHSURAGESLEOB-UZUQRXQVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.51, ALogP 4.4, HBA 2, HBD 2, PSA 68.44, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)c1
InChIKey: AJJWUOIBOYHNPE-HOYKHHGWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 456.55, ALogP 4.27, HBA 3, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccsc2)C1)N1CCCC1
InChIKey: BDJRXALNVVZVFG-IIBYNOLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.55, ALogP 4.32, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccs2)C1)N1CCCC1
InChIKey: OOAFUDLLZVCZTG-OXQOHEQNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.55, ALogP 4.32, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCC2)C1)N1CCCC1
InChIKey: WTAYQRJTVWIWEB-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 418.54, ALogP 3.68, HBA 2, HBD 2, PSA 68.44, QED 0.78
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCCC2)C1)N1CCCC1
InChIKey: LPYNOOBUNPCVBY-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.57, ALogP 4.07, HBA 2, HBD 2, PSA 68.44, QED 0.75
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCCCC2)C1)N1CCCC1
InChIKey: QKYAHULHYHXUAH-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.6, ALogP 4.46, HBA 2, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): CC(C)OC(=O)Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
InChIKey: RNXRZAYVPFEIRJ-AJTFRIOCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 526.64, ALogP 4.69, HBA 5, HBD 1, PSA 83.88, QED 0.49
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCO)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: JLYWDONWNIMGQM-CJFMBICVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.57, ALogP 3.73, HBA 4, HBD 2, PSA 77.81, QED 0.61