lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: UEMWDQVZICMXHX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.38, ALogP 3.55, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: XGNWLLMQVIIJHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 362.82, ALogP 4.21, HBA 3, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
InChIKey: ZEKIJJKMJBIZDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 376.85, ALogP 4.77, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): CCC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
InChIKey: GHSFSJOGDCXHAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 390.87, ALogP 5.16, HBA 3, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): O=C(N[C@H](CO)c1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: PRQMKPLDKYLQOM-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.85, ALogP 3.74, HBA 4, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): O=C(N[C@@H](CO)c1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: PRQMKPLDKYLQOM-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.85, ALogP 3.74, HBA 4, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1ccccc1Cl
InChIKey: WYMDRUQTDACYEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 376.85, ALogP 4.77, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: ANAUUYFWVFDXFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 362.82, ALogP 4.21, HBA 3, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): O=C(NCc1ccc(Cl)c(F)c1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: XCHPMRIRNSGKEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.26, ALogP 5, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): O=C(NC(CO)c1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: PRQMKPLDKYLQOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.85, ALogP 3.74, HBA 4, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC(CO)c4cccc(Cl)c4)cc23)ccn1
InChIKey: OMKSHRGIEVKCAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 406.87, ALogP 4.05, HBA 4, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): O=C(NC(CO)c1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccc(O)c(F)c3)c2c1
InChIKey: HJWORTJKQYPPQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 425.85, ALogP 4.19, HBA 4, HBD 4, PSA 98.24, QED 0.39
Compound (SMILES): Nc1cc(-c2n[nH]c3ccc(C(=O)NC(CO)c4cccc(Cl)c4)cc23)ccn1
InChIKey: DIJMZIXDGKPCOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 407.86, ALogP 3.32, HBA 5, HBD 4, PSA 116.92, QED 0.4
Compound (SMILES): CC(NC(=O)c1ccc2[nH]nc(-c3cc(F)c(O)c(F)c3)c2c1)c1cccc(Cl)c1
InChIKey: GXIVZOBZHLSGHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 427.84, ALogP 5.36, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): O=C(NCc1c(Cl)cncc1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BBCPGZQFIGPLPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 398.25, ALogP 4.26, HBA 4, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): O=C(NCc1ccnc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BBBIIPZFBLEZDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 363.81, ALogP 3.6, HBA 4, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC(C)c4c(Cl)cncc4Cl)cc23)ccn1
InChIKey: IDTNHVSQAQYIPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 426.31, ALogP 5.13, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NCc4c(Cl)cnc(Cl)c4Cl)cc23)ccn1
InChIKey: RPEZEVLVOQKGCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.73, ALogP 5.22, HBA 4, HBD 2, PSA 83.56, QED 0.42
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC(C)c4c(Cl)cnc(Cl)c4Cl)cc23)ccn1
InChIKey: QGUTWNCPUVAIQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 460.75, ALogP 5.78, HBA 4, HBD 2, PSA 83.56, QED 0.38
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H](C)c4c(Cl)cccc4Cl)cc23)ccn1
InChIKey: SVZFHBDBECKIKZ-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 425.32, ALogP 5.73, HBA 3, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): CCN1CCOc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: HLWKISDEYFIAEV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human recombinant EP3 receptor expressed in CHOK1 cells assessed as inhibition of sulprostone-induced decrease in cAMP level preincubated with compound followed by sulprostone addition by HTRF assay
Measurement: IC50 = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 330.41, ALogP 2.89, HBA 6, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): Cn1ncc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: ASGBLYAYFRYYAE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human recombinant EP3 receptor expressed in CHOK1 cells assessed as inhibition of sulprostone-induced decrease in cAMP level preincubated with compound followed by sulprostone addition by HTRF assay
Measurement: IC50 = 1679 nM (pChEMBL 5.78000020980835)
Descriptors: MW 299.36, ALogP 2.55, HBA 6, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3nnc(C4CC4)s3)ccc21
InChIKey: NLBFOTBSUFNAJN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human recombinant EP3 receptor expressed in CHOK1 cells assessed as inhibition of sulprostone-induced decrease in cAMP level preincubated with compound followed by sulprostone addition by HTRF assay
Measurement: IC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 299.36, ALogP 2.55, HBA 6, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): CCn1ncc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: KWDCFGRMRIZGMV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human recombinant EP3 receptor expressed in CHOK1 cells assessed as inhibition of sulprostone-induced decrease in cAMP level preincubated with compound followed by sulprostone addition by HTRF assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 313.39, ALogP 3.04, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CC(C)n1ncc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: IJUZUIJUNJWLQQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human recombinant EP3 receptor expressed in CHOK1 cells assessed as inhibition of sulprostone-induced decrease in cAMP level preincubated with compound followed by sulprostone addition by HTRF assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.41, ALogP 3.6, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): Cn1ncc2ncc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: OTMIPIYCFYOFNE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human recombinant EP3 receptor expressed in CHOK1 cells assessed as inhibition of sulprostone-induced decrease in cAMP level preincubated with compound followed by sulprostone addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.35, ALogP 1.95, HBA 7, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): CCn1ncc2c(Cl)cc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: IRABSHZNSSYRSW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human recombinant EP3 receptor expressed in CHOK1 cells assessed as inhibition of sulprostone-induced decrease in cAMP level preincubated with compound followed by sulprostone addition by HTRF assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 347.83, ALogP 3.69, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: NFPDJHLZKGIIED-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human recombinant EP3 receptor expressed in CHOK1 cells assessed as inhibition of sulprostone-induced decrease in cAMP level preincubated with compound followed by sulprostone addition by HTRF assay
Measurement: IC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 331.38, ALogP 3.18, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=c1cc(COCc2ccccc2)n(COCc2ccccc2)c(=O)[nH]1
InChIKey: HJXWFBLCVGVZRW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 352.39, ALogP 2.43, HBA 5, HBD 1, PSA 73.32, QED 0.68
Compound (SMILES): Cc1ccc(COCc2cc(=O)[nH]c(=O)n2COCc2ccccc2)cc1
InChIKey: VZORLJBBKUWKJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.42, ALogP 2.74, HBA 5, HBD 1, PSA 73.32, QED 0.67
Compound (SMILES): O=c1cc(COCc2ccc(Cl)cc2)n(COCc2ccccc2)c(=O)[nH]1
InChIKey: CGKYUJUYGXTCKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 386.84, ALogP 3.08, HBA 5, HBD 1, PSA 73.32, QED 0.65
Compound (SMILES): O=c1cc(COCc2ccccc2)n(COCc2cc(Cl)cc(Cl)c2)c(=O)[nH]1
InChIKey: HWUBBYOGNJQOCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 421.28, ALogP 3.73, HBA 5, HBD 1, PSA 73.32, QED 0.6
Compound (SMILES): N#Cc1ccc(COCn2c(COCc3ccccc3)cc(=O)[nH]c2=O)cc1
InChIKey: VWOLOXFIIPUENX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 377.4, ALogP 2.3, HBA 6, HBD 1, PSA 97.11, QED 0.65
Compound (SMILES): CCN1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: GILPLWUKAXFPKQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 337.38, ALogP 2.02, HBA 5, HBD 2, PSA 83.02, QED 0.75
Compound (SMILES): CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1CC1CC1
InChIKey: WWMNGOSHFBCVEU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.42, ALogP 2.41, HBA 5, HBD 2, PSA 83.02, QED 0.75
Compound (SMILES): CC(C)CN1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: FTRBZYYFOYQTAW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 365.44, ALogP 2.66, HBA 5, HBD 2, PSA 83.02, QED 0.75
Compound (SMILES): CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1CC1CCCC1
InChIKey: BXNZKXXQSCODGG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 391.48, ALogP 3.19, HBA 5, HBD 2, PSA 83.02, QED 0.72
Compound (SMILES): CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1Cc1ccccc1
InChIKey: LOPPJVYTMBRTCK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 399.45, ALogP 3.2, HBA 5, HBD 2, PSA 83.02, QED 0.55
Compound (SMILES): CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1CCc1ccccc1
InChIKey: HBYMQMHLHBGLQB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.48, ALogP 3.24, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(c2cccnc2)C3=O)cc1
InChIKey: OGJSNZSJOJMCBV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 435.51, ALogP 3.98, HBA 5, HBD 1, PSA 96.44, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cccnc2)C3=O)cc1
InChIKey: ZEOGVHASCNLJAQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.95, ALogP 4.63, HBA 5, HBD 1, PSA 96.44, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc[n+]([O-])c2)C3=O)cc1
InChIKey: LJAZXZJKTNHUQR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.95, ALogP 3.87, HBA 5, HBD 1, PSA 110.49, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1
InChIKey: PBURDMGHFQZXSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.98, ALogP 4.63, HBA 5, HBD 1, PSA 96.44, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2ccc[n+]([O-])c2)C3=O)cc1
InChIKey: NYFMBNUDUROXPI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 499.98, ALogP 3.87, HBA 5, HBD 1, PSA 110.49, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C#N)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1
InChIKey: WABKHGUEMLWJDV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 474.54, ALogP 3.85, HBA 6, HBD 1, PSA 120.23, QED 0.56
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(Cc1cccnc1)C2=O
InChIKey: RMJCEGLNPZWTPU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 463.56, ALogP 4.28, HBA 5, HBD 1, PSA 96.44, QED 0.57
Compound (SMILES): COc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIKey: OLWQXIGYACNEIS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 499.98, ALogP 4.64, HBA 6, HBD 1, PSA 105.67, QED 0.51
Compound (SMILES): CCOc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIKey: NBAUJRSKYNXFHS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514, ALogP 5.03, HBA 6, HBD 1, PSA 105.67, QED 0.46
Compound (SMILES): Cc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIKey: XNCZRQGVYNPCCU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.98, ALogP 4.94, HBA 5, HBD 1, PSA 96.44, QED 0.53
Compound (SMILES): Cc1ncccc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIKey: RXGOKEYFCXLXEW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.98, ALogP 4.94, HBA 5, HBD 1, PSA 96.44, QED 0.53
Compound (SMILES): Cc1c(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)ccc[n+]1[O-]
InChIKey: SEZYEWZALINSCW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 499.98, ALogP 4.18, HBA 5, HBD 1, PSA 110.49, QED 0.33
Compound (SMILES): COc1ncccc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIKey: ZPVJGKVXWYCBRK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.98, ALogP 4.64, HBA 6, HBD 1, PSA 105.67, QED 0.51
Compound (SMILES): COc1c(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)ccc[n+]1[O-]
InChIKey: NTJLUNKTQLDINW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.98, ALogP 3.88, HBA 6, HBD 1, PSA 119.72, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cccnc2F)C3=O)cc1
InChIKey: RYFJGVVCSIBIPZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 487.94, ALogP 4.77, HBA 5, HBD 1, PSA 96.44, QED 0.42
Compound (SMILES): Cc1ccc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)cn1
InChIKey: OTODXIVZMMQVCF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.98, ALogP 4.94, HBA 5, HBD 1, PSA 96.44, QED 0.53
Compound (SMILES): Cc1ccncc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIKey: QCURQZGOIHROJH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.98, ALogP 4.94, HBA 5, HBD 1, PSA 96.44, QED 0.53
Compound (SMILES): COc1ccncc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIKey: XZTHSPADGNOFJP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 499.98, ALogP 4.64, HBA 6, HBD 1, PSA 105.67, QED 0.51
Compound (SMILES): CCOc1ccncc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIKey: KLBAXORWYSHYTO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 514, ALogP 5.03, HBA 6, HBD 1, PSA 105.67, QED 0.46
Compound (SMILES): Cc1cnc(C)c(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIKey: DZNISHKXPVLXHZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498, ALogP 5.25, HBA 5, HBD 1, PSA 96.44, QED 0.5
Compound (SMILES): COc1ncc(C)cc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIKey: PZMQLIASRUDGIO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: FLIPR Assay: A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in Chem1-hCCR9 overexpressing cells. hCCR9 overexpressing cells were seeded (25,000 cells/well) into black Poly-D-Lysine coated clear bottom 96-well plates (BD Biosciences, Cat #356640) and incubated overnight at 37° C./5% CO2 in a humidified incubator. Media was aspirated and cells washed twice with 100 μL assay buffer (1×HBSS, 20 mM HEPES) containing 2.5 mM Probenecid. A 0.3× Fluo-4 NW calcium dye was prepared in assay buffer containing 5 mM Probenecid and stored in the dark. Each well was loaded with 100 μL of 0.3× Fluo-4 NW calcium dye and incubated at 37° C./5% CO2 for 60 minutes and then at room temperature for 30 minutes. A half-log serially diluted concentration response curve was prepared at a 3× final assay concentration for each compound (10 μM-0.1 nM final assay concentration) and 50 μL of the compound then transferred to the cells (150 μL final volume) for 60 minutes prior to stimulation (30 minutes at 37° C./5% CO2 and 30 minutes at room temperature). TECK was diluted to 4× its EC80 in assay buffer (containing 0.1% [w/v] bovine serum albumin [BSA]) and 50 μL dispensed through the fluorometric imaging plate reader (FLIPR) instrument to stimulate the cells (200 μL final volume). The increase in intracellular calcium levels was measured with the FLIPR instrument.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514, ALogP 4.95, HBA 6, HBD 1, PSA 105.67, QED 0.48
Compound (SMILES): COc1ccc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c(C)n1
InChIKey: HJFREMUHBHKZEU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 514, ALogP 4.95, HBA 6, HBD 1, PSA 105.67, QED 0.48