lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: DOHKQKMAJBATQH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 380.44, ALogP 2.27, HBA 6, HBD 0, PSA 62.58, QED 0.76
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#Cc3ccccn3)ccc1-2
InChIKey: OJUGVILFVLNQIN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.06, HBA 7, HBD 0, PSA 75.47, QED 0.61
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#Cc3cccnc3)ccc1-2
InChIKey: HPNCYWFFYIFFCB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 415.45, ALogP 2.06, HBA 7, HBD 0, PSA 75.47, QED 0.61
Compound (SMILES): CNC(=O)c1ccc(C#Cc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cc1
InChIKey: HLBJXLKGQQTFQH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 471.51, ALogP 2.02, HBA 7, HBD 1, PSA 91.68, QED 0.59
Compound (SMILES): CC(C)(C)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: XUUMONIOFNJCFP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 394.47, ALogP 2.66, HBA 6, HBD 0, PSA 62.58, QED 0.75
Compound (SMILES): COc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: FOLJWRCFTUIJDT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 421.45, ALogP 2.33, HBA 8, HBD 0, PSA 84.7, QED 0.63
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1ccccc1-2
InChIKey: RFTGHRMNRSHWBL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 314.34, ALogP 1.26, HBA 6, HBD 0, PSA 62.58, QED 0.85
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1
InChIKey: WDXDBZNLHDATCD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 449.51, ALogP 3.11, HBA 8, HBD 0, PSA 84.7, QED 0.57
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(-c3ccc(N4CCOCC4)nc3)ccc1-2
InChIKey: KWHDRSJRWXRARR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 476.53, ALogP 2.16, HBA 9, HBD 0, PSA 87.94, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1OC
InChIKey: NVXCVOSFBURWAP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 450.49, ALogP 2.94, HBA 8, HBD 0, PSA 81.04, QED 0.57
Compound (SMILES): N#Cc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: YYMRQEAZLNSZOV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.8, HBA 7, HBD 0, PSA 86.37, QED 0.65
Compound (SMILES): N#CCOc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: QPMSMEGRSPIYCY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 369.38, ALogP 1.16, HBA 8, HBD 0, PSA 95.6, QED 0.78
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ncco3)ccc1-2
InChIKey: FUKDWBZBOLZEPO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 411.41, ALogP 1.83, HBA 9, HBD 0, PSA 97.84, QED 0.61
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2
InChIKey: KSGKMLVYIUJQMZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 421.45, ALogP 2.23, HBA 8, HBD 0, PSA 84.7, QED 0.6
Compound (SMILES): Cn1cncc1C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: JZZYQXJKGTXYCE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 418.45, ALogP 1.39, HBA 8, HBD 0, PSA 80.4, QED 0.6
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(CCc3ccccn3)ccc1-2
InChIKey: CMMVXNAUFZNASV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 419.48, ALogP 2.44, HBA 7, HBD 0, PSA 75.47, QED 0.61
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: IRBAWVGZNJIROV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 378.43, ALogP 2.02, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1cccs1
InChIKey: OVUZLMIDMWMLMI-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 271.39, ALogP 0.95, HBA 4, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1cccs1
InChIKey: LMFWCWAOQYNELV-LUAWRHEFSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.38, ALogP 2.31, HBA 5, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccccc1
InChIKey: GJOYGJJYDHNXBU-QBFSEMIESA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 263.35, ALogP 2.25, HBA 4, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccc(C(F)(F)F)cc1
InChIKey: JVYMJLKIXVPYQH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 333.36, ALogP 1.91, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccc(C(F)(F)F)cc1
InChIKey: PHGRMYXTNIJDGD-BOPFTXTBSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.34, ALogP 3.27, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/N=C2\SSC3=NCCN32)cc1
InChIKey: HSJQRKBLPVEHAY-VKAVYKQESA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 319.46, ALogP 3.55, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccc(Cl)cc1
InChIKey: YTIMYTQSSJKYSS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 299.81, ALogP 1.54, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccc(Cl)cc1
InChIKey: VFDNQJRRVOAWRH-KAMYIIQDSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 297.79, ALogP 2.9, HBA 4, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): COc1ccc(C(=O)/N=C2\SSC3=NCCN32)cc1
InChIKey: MGWIYORZUMTRSS-OWBHPGMISA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 293.37, ALogP 2.26, HBA 5, HBD 0, PSA 54.26, QED 0.78
Compound (SMILES): COc1cccc(C(=O)NC(=S)N2CCNC2=S)c1
InChIKey: CBLZJIANVFBWBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 295.39, ALogP 0.9, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cccc(C(=O)/N=C2\SSC3=NCCN32)c1
InChIKey: OITWEYMSCNJXJS-OWBHPGMISA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 293.37, ALogP 2.26, HBA 5, HBD 0, PSA 54.26, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)/N=C2\SSC3=NCCN32)c1
InChIKey: RKHPYTPWVKDKAR-OWBHPGMISA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 277.37, ALogP 2.56, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C(COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N1CCOCC1
InChIKey: IQHBVPPUELFOQD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 505.53, ALogP 1.92, HBA 9, HBD 0, PSA 101.35, QED 0.5
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4cncnc4)n3)ccc1-2
InChIKey: DCSIDQKAMACXGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.53, ALogP 3.46, HBA 9, HBD 0, PSA 101.25, QED 0.39
Compound (SMILES): O=C(COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N1CCCC1
InChIKey: MOWRHWBXVIAANW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 489.53, ALogP 2.69, HBA 8, HBD 0, PSA 92.12, QED 0.53
Compound (SMILES): O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCc3nnn[nH]3)ccc1-2
InChIKey: JHYJRDQJLJWBJD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 460.45, ALogP 1.78, HBA 10, HBD 1, PSA 126.27, QED 0.46
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3ncco3)ccc1-2
InChIKey: HHTNGPVJFZDSCC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 460.45, ALogP 2.65, HBA 10, HBD 0, PSA 110.73, QED 0.43
Compound (SMILES): N#CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: ASPMLZKSYAVVLI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 418.41, ALogP 1.98, HBA 9, HBD 0, PSA 108.49, QED 0.62
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2
InChIKey: VHMWNMJUJCRRNA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 470.49, ALogP 3.05, HBA 9, HBD 0, PSA 97.59, QED 0.42
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3nnn[nH]3)ccc1-2
InChIKey: QPVRNUILBMSOIO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.44, ALogP 1.17, HBA 11, HBD 1, PSA 139.16, QED 0.45
Compound (SMILES): CC(C)(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: VHMKWFIBFGYVOC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 445.48, ALogP 2.2, HBA 8, HBD 1, PSA 95.7, QED 0.62
Compound (SMILES): COc1cc(OCc2csc(C3CCC(F)(F)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WIJXQXSKKBTTEU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.59, ALogP 6.55, HBA 10, HBD 0, PSA 83.91, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CXAXQTROOVVLBS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.59, ALogP 4.25, HBA 12, HBD 1, PSA 113.37, QED 0.34
Compound (SMILES): COc1cc(OCc2csc(C3(O)CC(C)OC(C)C3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GLZIACYLPINALG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 542.64, ALogP 5.03, HBA 12, HBD 1, PSA 113.37, QED 0.3
Compound (SMILES): COc1cc(OCc2nc(C3(F)CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: ZFYDPZVRBWBDPL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 530.6, ALogP 5.54, HBA 11, HBD 0, PSA 93.14, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCC4(CC3)OCCO4)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SMSISCIMPYBOQW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 570.65, ALogP 4.76, HBA 13, HBD 1, PSA 122.6, QED 0.29
Compound (SMILES): COc1cc(OCc2nc(C3(O)CCOCC3)sc2C(F)(F)F)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: IZHLHUFOADZHPG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Platelet Aggregation (PRP) Assay : The ability of the compounds of the current invention to inhibit platelet aggregation induced by gamma-thrombin was tested in a 96-well microplate aggregation assay format. Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM. Data was collected with SOFTMAX 4.71 software. The plate also included an untreated control sample which served as ODmax, while buffer containing no platelets was the ODmin. Platelet aggregation was determined by subtracting the ODmax from the ODmin for the 100% aggregation value. In experimental samples, the observed transmission was subtracted from the minimum value and then compared to the 100% aggregation value to determine the percentage aggregation. IC50 values are determined using Excel Fit software. The aggregation assays were also employed to test the selectivity of the compound against other platelet receptors by using SFFLRR for PAR1, collagen (Chrono-Log, Havertown, Pa.) for collagen receptors, ADP for P2Y1 and P2Y12 and U46619 (Cayman Chemical, Ann Arbor, Mich.) for thromboxane receptors.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 582.58, ALogP 5.27, HBA 12, HBD 1, PSA 113.37, QED 0.27
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1
InChIKey: YABFMJYRSZMPLN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.92, ALogP 3.87, HBA 6, HBD 1, PSA 102.43, QED 0.41
Compound (SMILES): Cc1c(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc[n+]1[O-]
InChIKey: FAUONTNUWIUZHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.97, ALogP 4.61, HBA 4, HBD 1, PSA 90.18, QED 0.34
Compound (SMILES): Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)c1
InChIKey: JTTUAAPAOFBHIA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 452.92, ALogP 5.34, HBA 5, HBD 1, PSA 89.27, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2C(=O)c2ccncc2)cc1
InChIKey: JBXUEZZDBPVCMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.48, ALogP 4.69, HBA 4, HBD 1, PSA 76.13, QED 0.6
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccn1
InChIKey: XUFOGEWNIZRFHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 442.97, ALogP 5.37, HBA 4, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1
InChIKey: KQVKONIVITVLAM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 450.93, ALogP 3.17, HBA 6, HBD 1, PSA 110.27, QED 0.58
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)ccn1
InChIKey: HVZHPEYTMAOZRT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 453.91, ALogP 4.73, HBA 6, HBD 1, PSA 102.16, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)cn1
InChIKey: XLMKJKFIVALQTK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.94, ALogP 4.86, HBA 5, HBD 1, PSA 85.36, QED 0.53
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1
InChIKey: JBOCAVWGWXRRSG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 488.95, ALogP 3.42, HBA 6, HBD 1, PSA 116.48, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(Cl)c2)cc1
InChIKey: HHIFURJBSOMROQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 463.39, ALogP 5.72, HBA 4, HBD 1, PSA 76.13, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncn2)cc1
InChIKey: ZKVAOBRUMPEXTG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 429.93, ALogP 4.46, HBA 5, HBD 1, PSA 89.02, QED 0.6
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)ccn1
InChIKey: OBQMBHRRROYZCS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.94, ALogP 4.86, HBA 5, HBD 1, PSA 85.36, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1
InChIKey: DZHGXRANHZOYQM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.91, ALogP 4.55, HBA 5, HBD 1, PSA 85.36, QED 0.56
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccn1
InChIKey: WHYUWYDQRGXLPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 470.86, ALogP 4.97, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: PBWWTQKHYGHNOV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 464.95, ALogP 3.48, HBA 6, HBD 1, PSA 110.27, QED 0.56
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: IOTIUSJITLYMIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.92, ALogP 3.87, HBA 6, HBD 1, PSA 102.43, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(Cl)[n+]([O-])c2)cc1
InChIKey: LUXPDZYUMHGKGE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 501.37, ALogP 3.06, HBA 6, HBD 1, PSA 124.32, QED 0.24
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MDWXGFJYTNOARG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 448.93, ALogP 5.43, HBA 4, HBD 1, PSA 76.13, QED 0.4
Compound (SMILES): CC(C)(CO)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: VHPZLUWLYYVGFU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.94, ALogP 4.04, HBA 5, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(C)c2)cc1
InChIKey: GCWRCNRBFFLLGC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 472.95, ALogP 4.18, HBA 6, HBD 1, PSA 102.43, QED 0.39
Compound (SMILES): Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(C)C)cc1
InChIKey: CWBAWOIXWPTTBS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.94, ALogP 4.86, HBA 5, HBD 1, PSA 85.36, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccn2)cc1
InChIKey: VKCCMLORNVJVLH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 428.94, ALogP 5.06, HBA 4, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: SSKABHQYNDEKOL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 442.97, ALogP 5.45, HBA 4, HBD 1, PSA 76.13, QED 0.49
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccn1
InChIKey: HTNDACHVFIJNRL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 464.95, ALogP 3.48, HBA 6, HBD 1, PSA 110.27, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(=O)c2ccncc2)cc1
InChIKey: NOSFESUGDNNCFP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 428.94, ALogP 5.06, HBA 4, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: ILZXQHYLZGAXNI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 459.32, ALogP 4.08, HBA 5, HBD 1, PSA 93.2, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(S(C)(=O)=O)c2)cc1
InChIKey: SFEITTVAHPCONL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 507.03, ALogP 4.47, HBA 6, HBD 1, PSA 110.27, QED 0.49
Compound (SMILES): O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: YERSKXNAZSPKPN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 456.83, ALogP 4.67, HBA 5, HBD 1, PSA 85.36, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c[n+]1[O-]
InChIKey: URWJXSIKRUJIER-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 480.95, ALogP 2.72, HBA 6, HBD 1, PSA 124.32, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: KVFTWDNYNCLZKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 386.86, ALogP 4.08, HBA 4, HBD 1, PSA 76.13, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: NJJBNAKDZXDSKH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 464.95, ALogP 3.48, HBA 6, HBD 1, PSA 110.27, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: DZRGWDNZRXMHAP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 495.38, ALogP 3.28, HBA 6, HBD 1, PSA 110.27, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccn2)cc1
InChIKey: WMHPYCQFQYWTAN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.86, ALogP 3.78, HBA 5, HBD 1, PSA 85.36, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ncccn2)cc1
InChIKey: FJQPSGFDHLUXMV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 429.93, ALogP 4.46, HBA 5, HBD 1, PSA 89.02, QED 0.6
Compound (SMILES): O=C(c1ccncc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: VNMHTSYNIJFYQR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 501.28, ALogP 4.77, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): CC(C)(CO)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIKey: KYHOLCAHTRKUEL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 460.94, ALogP 3.28, HBA 5, HBD 2, PSA 110.41, QED 0.32
Compound (SMILES): CC(=O)OCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: UVZOZMAYQVPIQS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 486.98, ALogP 4.61, HBA 6, HBD 1, PSA 102.43, QED 0.37
Compound (SMILES): O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: QJUUWDZFLQPPJZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 439.88, ALogP 4.42, HBA 6, HBD 1, PSA 102.16, QED 0.45
Compound (SMILES): Cc1c(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)ccc[n+]1[O-]
InChIKey: QEIMSJXHWROQQP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 460.94, ALogP 4.1, HBA 5, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): O=C(c1ccc(Cl)nc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: QVPJDVCQYXZABM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.27, ALogP 5.32, HBA 5, HBD 1, PSA 85.36, QED 0.37
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: NEMWBDKWYAQBHE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 451.73, ALogP 4.53, HBA 4, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CSc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccn1
InChIKey: HXHMYYGSMXXGJS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.04, ALogP 5.79, HBA 5, HBD 1, PSA 76.13, QED 0.36
Compound (SMILES): COc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccn1
InChIKey: NSFGMWRZTFNTHF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.97, ALogP 5.07, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(C)nc2)cc1
InChIKey: DSTYIYJVFNISRX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 472.95, ALogP 4.18, HBA 6, HBD 1, PSA 102.43, QED 0.39