lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: YQXKNZRDPZBYEE-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZVFYYUNCJRTCOQ-WQWAHSDSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 546.13, ALogP 5.18, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: PIUIWUNTOBSJLS-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: MDCFFHONKSCJGV-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: KZPKWWGBJWPHLN-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SECUIVXEQRIXKP-WLSNNGNMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 564.12, ALogP 5.32, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HCHVNBOTRLPDIE-ZEIVTJPGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.18, ALogP 6.24, HBA 5, HBD 0, PSA 70.16, QED 0.4
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: XRMGQEUJTZXKOW-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GUPYEUJDVZGHHN-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: ZIKGOADCTDQKTA-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XUGYKOAXOOAKME-LCDJUMEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 610.17, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GENDGMJZVTUESB-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: AYPPOWPEGSXNSJ-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: CFQQVQBSOVDKEE-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: GKUSSAQLGPYTOR-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 524.36, ALogP 2.23, HBA 8, HBD 7, PSA 172.38, QED 0.28
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: WFUPBFSKWZGBJT-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.36, ALogP 2.52, HBA 7, HBD 6, PSA 152.15, QED 0.32
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: ZABQRLFKWHUGJA-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.36, ALogP 1.2, HBA 9, HBD 8, PSA 192.61, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: IXHZPLJXSCDPAS-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.36, ALogP 1.49, HBA 8, HBD 7, PSA 172.38, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: XXOIQPIKLKAJIY-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 526.35, ALogP 2.47, HBA 7, HBD 6, PSA 152.15, QED 0.31
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: MUGXXJNRWJZZRJ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 542.35, ALogP 2.18, HBA 8, HBD 7, PSA 172.38, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: WNZTYSHUDOLBNT-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.34, ALogP 1.87, HBA 8, HBD 6, PSA 165.04, QED 0.3
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJRJCIADVPCXMB-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 568.81, ALogP 2.34, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OQELWPYFUNIEIP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 6543 nM (pChEMBL 5.179999828338623)
Descriptors: MW 552.81, ALogP 2.63, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ZVWOHDXJRJMLIS-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 3532 nM (pChEMBL 5.449999809265137)
Descriptors: MW 568.81, ALogP 1.6, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: AFUIMRFSSKKBHP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ILGKSKZHUCGGFE-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 586.8, ALogP 2.28, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XAUUUINGDJNDAE-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 7258 nM (pChEMBL 5.139999866485596)
Descriptors: MW 604.79, ALogP 2.58, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OKMVRVVDHINCBY-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 571.79, ALogP 1.97, HBA 8, HBD 6, PSA 165.04, QED 0.28
Compound (SMILES): Nc1cc(NC2=NCC(F)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1
InChIKey: VVBLGIYMOTVSBM-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 3443 nM (pChEMBL 5.460000038146973)
Descriptors: MW 585.82, ALogP 2.16, HBA 8, HBD 7, PSA 178.17, QED 0.23
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1
InChIKey: IFSFMYKCQAKBNP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 8624 nM (pChEMBL 5.059999942779541)
Descriptors: MW 583.83, ALogP 1.18, HBA 9, HBD 8, PSA 198.4, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: MNNUKWAWKUXHAR-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 568.81, ALogP 2.34, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: KYMYJDIPQZZZAK-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 552.81, ALogP 2.63, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: NGGOJXBEPPGLTQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: HHNHNFMVQIXWSQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 568.81, ALogP 1.6, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: QJRITOQZSDZOAP-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 22804 nM (pChEMBL 4.639999866485596)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: ZCXXOBHMRHIAIP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: UUMKXTZIYJFUCF-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 586.8, ALogP 2.28, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Br)cc(Cl)c2O)c1
InChIKey: VTGSSXJFMPXTCV-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 583.83, ALogP 1.18, HBA 9, HBD 8, PSA 198.4, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: NFGCCSJOLREWKI-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 629.26, ALogP 1.42, HBA 9, HBD 8, PSA 192.61, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: KWBPINCWAHJKIC-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 613.26, ALogP 2.45, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: WJNGRFDBJHFDKP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 3211 nM (pChEMBL 5.489999771118164)
Descriptors: MW 597.26, ALogP 2.74, HBA 7, HBD 6, PSA 152.15, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: WKZORJBTTCKNTJ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 613.26, ALogP 1.71, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: SKJCBBFQVYENKE-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 614.25, ALogP 1.11, HBA 9, HBD 7, PSA 185.27, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: DMVWNLCEWNTMAB-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 631.25, ALogP 2.39, HBA 8, HBD 7, PSA 172.38, QED 0.23
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Br)cc(Br)c2O)c1
InChIKey: KZZLYROOUGCLNL-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 628.28, ALogP 1.29, HBA 9, HBD 8, PSA 198.4, QED 0.2
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: YDQTWKRVLUZLDQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 1777 nM (pChEMBL 5.75)
Descriptors: MW 615.81, ALogP 2.18, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: IFKFSAHIPPEKLK-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 599.81, ALogP 2.47, HBA 7, HBD 6, PSA 152.15, QED 0.26
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: HHVOIWMCAIXSEA-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 631.81, ALogP 1.15, HBA 9, HBD 8, PSA 192.61, QED 0.2
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: XKDMJLUJUJKDAI-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 11475 nM (pChEMBL 4.940000057220459)
Descriptors: MW 615.81, ALogP 1.44, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: NJYANYJRXWBRFZ-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 616.8, ALogP 0.84, HBA 9, HBD 7, PSA 185.27, QED 0.21
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(I)c2O)c1
InChIKey: ANPKMPZUZYQLPH-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 12253 nM (pChEMBL 4.909999847412109)
Descriptors: MW 630.83, ALogP 1.03, HBA 9, HBD 8, PSA 198.4, QED 0.16
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: VWUFMKLHUVRYGA-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 633.8, ALogP 2.13, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): Cc1cc(C)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: FMEVGRFJSOMYRX-LJQANCHMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 499.52, ALogP 0.51, HBA 9, HBD 8, PSA 192.61, QED 0.26
Compound (SMILES): Cc1cc(C)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(N)cc(NC3=NCC(F)CN3)c2)c1
InChIKey: URDBOWYEVUVRDS-LJQANCHMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 500.53, ALogP 1.36, HBA 8, HBD 7, PSA 178.17, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Br)c1
InChIKey: XVOQGTVDXXETSK-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.25, ALogP 2.69, HBA 7, HBD 6, PSA 152.15, QED 0.27
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(F)CN3)c2)c1
InChIKey: QCDPTZILQWUNEY-HXUWFJFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 485.52, ALogP 1.78, HBA 7, HBD 6, PSA 152.15, QED 0.33
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1
InChIKey: NBSGEIIRYGEOKJ-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1
InChIKey: AEBLSZJRJOJQBT-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 526.35, ALogP 2.47, HBA 7, HBD 6, PSA 152.15, QED 0.31
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(I)c1
InChIKey: DVIJUBADZCIIOA-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 662.25, ALogP 2.53, HBA 7, HBD 6, PSA 152.15, QED 0.24
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: GRMBHDGZBLMPSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 447.93, ALogP 2.94, HBA 9, HBD 2, PSA 125.59, QED 0.53
Compound (SMILES): N#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: MOFKVWKHBJPHSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 510, ALogP 4.23, HBA 9, HBD 2, PSA 125.59, QED 0.34
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: KEUUTBKQXWXFLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.41, ALogP 1.62, HBA 10, HBD 4, PSA 156.92, QED 0.11
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: QIYYNXDEQKBHEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 480.96, ALogP 1.4, HBA 10, HBD 4, PSA 156.92, QED 0.16
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: DBKUHLGRJZFKQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 543.03, ALogP 2.7, HBA 10, HBD 4, PSA 156.92, QED 0.11
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: QYCAOWUXVAQWNK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 6342 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.99, ALogP 1.33, HBA 11, HBD 5, PSA 177.15, QED 0.11
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIKey: CNNQBAXDFGTALM-KKMKTNMSSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 603.52, ALogP 3.78, HBA 10, HBD 3, PSA 143.26, QED 0.1
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: SLKSRHOPMDATBX-RPPGKUMJSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 569.07, ALogP 3.56, HBA 10, HBD 3, PSA 143.26, QED 0.15
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alphavbeta1 integrin receptor in HEK293 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-INIZCTEOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alphavbeta1 integrin receptor in HEK293 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Solid Phase Receptor Assay (SPRA) for alpha5beta1 Function: Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061) and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+ buffer. Recombinant human integrin α5β1 (R&D Systems, 3230-A5) was diluted to 0.1 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and then 50 μL added to empty wells of the washed fibronectin-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+ buffer. To each well, 50 μL of biotinylated anti-α5 antibody (R&D Systems, BAF1864) at 0.5 μg/mL in TBS+/0.1% BSA were added and the plate covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ buffer followed by 50 μL of room temperature TMB substrate (Sigma, T444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor in HEK293 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-INIZCTEOSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta5 integrin receptor in HEK293 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-5/alpha-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Solid Phase Receptor Assay (SPRA) for alpha8beta1 Function: Recombinant mouse nephronectin protein (R&D Systems, Inc, 4298-NP) diluted to 1 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 al/well) of a 96-well half-well transparent microtiter plate (Greiner 675061), and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+. Recombinant human integrin α8β1 (R&D Systems, pre-launch) was diluted to 0.25 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and 50 μL added to empty wells of the washed nephronectin-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+. To each well, 50 μL of biotinylated anti-β1 antibody (R&D Systems, BAF1778) at 0.5 μg/mL in TBS+/0.1% BSA were added and the plate was covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ followed by 50 μL of TMB substrate (Sigma T4444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta5 integrin receptor in HEK293 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-INIZCTEOSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at alphavbeta6 integrin receptor in human HT29 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Solid Phase Receptor Assay (SPRA) for alphavbeta1 Function: Purified human fibronectin (R&D Systems, 1918-FN) diluted to 5 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061) and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+ buffer. Recombinant human integrin αvβ1 (R&D Systems. 6579-AV) was diluted to 2.0 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and 50 μL added to empty wells of the washed fibronectin-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+ buffer. To each well, 50 μL of biotinylated anti-αv antibody (R&D Systems, BAF1219) at 1 μg/mL in TBS+/0.1% BSA were added and the plate covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ buffer followed by 50 μL of TMB substrate (Sigma, T4444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at alphavbeta6 integrin receptor in human HT29 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-INIZCTEOSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human recombinant alphavbeta8 integrin receptor expressed in HEK293 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Solid Phase Receptor Assay (SPRA) for alphavbeta3 Function: Recombinant human vitronectin (R& D Systems, 2308-VN) diluted to 1 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061) and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+ buffer. Recombinant human integrin αvβ3 (R&D Systems, 3050-AV) was diluted to 1 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and then 50 μL added to empty wells of the washed vitronectin-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+ buffer. To each well, 50 μL of biotinylated anti-αv antibody (R&D Systems, BAF1219) at 0.5 μg/mL in TBS+/0.1% BSA were added and the plate covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ buffer followed by 50 μL of TMB substrate (Sigma, T4444) added to each well and the plate was incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human recombinant alphavbeta8 integrin receptor expressed in HEK293 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-INIZCTEOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at alpha5beta1 integrin receptor in K562 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Solid Phase Receptor Assay (SPRA) for alphavbeta5 Function: Recombinant human vitronectin (R& D Systems, 2308-VN) at 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061) and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+ buffer. Recombinant human integrin αvβ5 (R&D Systems, 2528-AV) was diluted to 0.1 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and then 50 μL added to empty wells of the washed vitronectin-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+ buffer. To each well, 50 μL of biotinylated anti-αv antibody (R&D Systems, BAF1219) at 0.5 μg/mL in TBS+/0.1% BSA at 0.5 μg/mL were added and the plate covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems m DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ buffer followed by 50 μL of TMB substrate (Sigma T4444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at alpha5beta1 integrin receptor in K562 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-5/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Solid Phase Receptor Assay (SPRA) for alphavbeta6 Function: Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 g/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061) and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+, and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C., and then washed 3× with TBS+ buffer. Recombinant human integrin αvβ6 (R&D Systems, 3817-AV) was diluted to 0.1 g/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and then 50 μL added to empty wells of the washed LAP-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+ buffer. To each well, 50 μL of biotinylated anti-αv antibody (R&D Systems, BAF1219) at 0.5 g/mL in TBS+/0.1% BSA were added and the plate was covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ buffer followed by 50 μL of TMB substrate (Sigma T4444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25