lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCc2csc(C3CCN(S(C)(=O)=O)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YHAFFHWOHFNWTG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 575.69, ALogP 4.4, HBA 12, HBD 0, PSA 121.29, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HZZNYBLWSTVSCP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 637.77, ALogP 5.83, HBA 12, HBD 0, PSA 121.29, QED 0.19
Compound (SMILES): COc1cc(OCc2csc(C3CCN(S(=O)(=O)C(F)(F)F)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BDZNBNNJQRTJAR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 629.66, ALogP 5.29, HBA 12, HBD 0, PSA 121.29, QED 0.23
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 human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 532.59, ALogP 6.55, HBA 10, HBD 0, PSA 83.91, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(-c3ccno3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HEYYTJUHMHNLMD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 481.52, ALogP 4.91, HBA 12, HBD 0, PSA 109.94, QED 0.31
Compound (SMILES): COc1cc(OCc2csc(-c3cnco3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FRZGXEFPIGPPJK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 481.52, ALogP 4.91, HBA 12, HBD 0, PSA 109.94, QED 0.31
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 human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 514.59, ALogP 4.25, HBA 12, HBD 1, PSA 113.37, QED 0.34
Compound (SMILES): COc1cc(OCc2csc(C3(F)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XJVQUSDPXYCBGA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 516.58, ALogP 5.23, HBA 11, HBD 0, PSA 93.14, QED 0.29
Compound (SMILES): COc1cc(OCc2csc(C3(OC)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DZAPDQOKMQDRNB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 528.61, ALogP 4.91, HBA 12, HBD 0, PSA 102.37, QED 0.28
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 human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 542.64, ALogP 5.03, HBA 12, HBD 1, PSA 113.37, QED 0.3
Compound (SMILES): COc1cc(OCc2csc(C3(F)CC(C)OC(C)C3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FQSQEOZFKDUYMF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 544.63, ALogP 6.01, HBA 11, HBD 0, PSA 93.14, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCOC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HGOGQDNZLKJKFF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 500.56, ALogP 3.86, HBA 12, HBD 1, PSA 113.37, QED 0.36
Compound (SMILES): COc1cc(OCc2nc(C3(O)CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: COZNVYCBUNSTGU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 528.61, ALogP 4.56, HBA 12, HBD 1, PSA 113.37, QED 0.32
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: 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 = 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 human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 570.65, ALogP 4.76, HBA 13, HBD 1, PSA 122.6, QED 0.29
Compound (SMILES): COc1cc(OCc2csc(C3CCC4(CC3)OCCO4)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BVSHKWZTWWCILM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 554.65, ALogP 5.66, HBA 12, HBD 0, PSA 102.37, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCC(=O)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PHRYRFVFQYBEJG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 526.6, ALogP 4.59, HBA 12, HBD 1, PSA 121.21, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WEOQRXJTCYOCSL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 613.72, ALogP 5.48, HBA 13, HBD 1, PSA 133.68, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCN(C(=O)c4ccccc4)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BACOJTRRFFVSSS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 617.71, ALogP 5.38, HBA 12, HBD 1, PSA 124.45, QED 0.24
Compound (SMILES): COc1cc(OCc2nc(C3(O)CCOCC3)sc2C(F)(F)F)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: IZHLHUFOADZHPG-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 > 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 472.95, ALogP 4.18, HBA 6, HBD 1, PSA 102.43, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c[n+]1[O-]
InChIKey: UYDWOCBSVDGHRY-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 486.86, ALogP 4.21, HBA 5, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)c[n+]1[O-]
InChIKey: QAITWIBIJLYZQJ-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(S(C)(=O)=O)nc2)cc1
InChIKey: PLPNMCHGFSQPKI-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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(c1ncccn1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: ASBVEFRFMRHTKN-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 440.87, ALogP 3.82, HBA 7, HBD 1, PSA 115.05, QED 0.45
Compound (SMILES): O=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: XUJUCCPEGCMXSR-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 455.88, ALogP 3.66, HBA 6, HBD 1, PSA 116.21, QED 0.27
Compound (SMILES): Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: OTJKMDACHXOYMG-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.86, ALogP 4.97, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): COc1c(Cl)ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C(=O)c1ccncc1
InChIKey: ALDQWYQFYBPDLD-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccc[n+]2[O-])cc1
InChIKey: NKFIIBNFBHUUBL-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.94, ALogP 4.3, HBA 4, HBD 1, PSA 90.18, QED 0.36
Compound (SMILES): Cc1nc(C)c(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)o1
InChIKey: QBLNIXCYGZILRP-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 467.93, ALogP 5.04, HBA 6, HBD 1, PSA 102.16, QED 0.4
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: ZFACXJFGUZPDGM-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.91, ALogP 3.41, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: CJKMAKNSFDMXKI-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 445.34, ALogP 4.44, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2C)cc1
InChIKey: FYWBSYBXZYTZBM-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 472.95, ALogP 4.18, HBA 6, HBD 1, PSA 102.43, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cnccn2)cc1
InChIKey: QBECNXROOIXIGG-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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): CC(C)(C)c1ccc(S(=O)(=O)Nc2c(Cl)cccc2C(=O)c2ccncc2)cc1
InChIKey: GICSZPWMOSWEMY-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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): Cc1c(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc[n+]1[O-]
InChIKey: DRWWRJONAICONH-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 486.86, ALogP 4.21, HBA 5, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cocn2)cc1
InChIKey: IMYJPUGGLYFQDO-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR 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): O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CGOVSCBPOQOMIP-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.28, ALogP 4.42, HBA 4, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2nccn2C)cc1
InChIKey: IPNLJPFWZVTWJC-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.86, ALogP 3.11, HBA 6, HBD 1, PSA 90.29, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(N3CCOCC3)nc2)cc1
InChIKey: WFRZATMZFQSDFI-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.05, ALogP 4.9, HBA 6, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(C)c2)cc1
InChIKey: PSOOXYMCDZECJX-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.9, ALogP 4.28, HBA 5, HBD 1, PSA 93.2, QED 0.59
Compound (SMILES): CN(C)C(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: FLJKBQYYUQAHNS-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.97, ALogP 3.79, HBA 5, HBD 1, PSA 96.44, QED 0.5
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: FYDDHURLODGYCI-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.87, ALogP 3.97, HBA 5, HBD 1, PSA 93.2, QED 0.62
Compound (SMILES): O=C(c1ccncn1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: GAOKHIDHUOBEGG-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.87, ALogP 3.82, HBA 7, HBD 1, PSA 115.05, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2C(=O)c2ccncc2)cc1
InChIKey: YIWBFVJIIDYUAN-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 calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.67, ALogP 4.2, HBA 6, HBD 1, PSA 113.51, QED 0.46
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccc(F)cc1F
InChIKey: ORBSTSOBVUJUQD-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 effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 301.34, ALogP 1.17, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccc(F)cc1F
InChIKey: XVWIDPCLMRLBKR-PTNGSMBKSA-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 effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 299.33, ALogP 2.53, HBA 4, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccc(F)cc1
InChIKey: CAMNDSAYDJTOEO-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 effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.35, ALogP 1.03, HBA 3, HBD 2, PSA 44.37, QED 0.75