lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCCN3CCCCC3)ccc1-2
InChIKey: QUAZKDWAQBUPBO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.57, ALogP 3.55, HBA 8, HBD 0, PSA 75.05, QED 0.5
Compound (SMILES): COc1ccc(OCCOc2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIKey: LCLLGBWAHFBDNU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 464.52, ALogP 3.49, HBA 8, HBD 0, PSA 81.04, QED 0.45
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCOc3ccccc3Cl)ccc1-2
InChIKey: VAVUTMLKXBXMPY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 468.94, ALogP 4.14, HBA 7, HBD 0, PSA 71.81, QED 0.46
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCOc3cccc(Cl)c3)ccc1-2
InChIKey: VXTHTCNCTWESOA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 468.94, ALogP 4.14, HBA 7, HBD 0, PSA 71.81, QED 0.46
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCOc3ccc(Cl)cc3)ccc1-2
InChIKey: QDELTUNTPBEALT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 468.94, ALogP 4.14, HBA 7, HBD 0, PSA 71.81, QED 0.46
Compound (SMILES): O=C(COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N1CCOCC1
InChIKey: IQHBVPPUELFOQD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 505.53, ALogP 1.92, HBA 9, HBD 0, PSA 101.35, QED 0.5
Compound (SMILES): NC(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: WNXGESJBAQAJHI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 435.44, ALogP 1.55, HBA 8, HBD 1, PSA 114.9, QED 0.62
Compound (SMILES): CN(C)C(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: NLZSYQJHWUTLMZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 463.49, ALogP 2.15, HBA 8, HBD 0, PSA 92.12, QED 0.55
Compound (SMILES): CC(C)(Oc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)C(N)=O
InChIKey: FJVHPSWCAREAHC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 463.49, ALogP 2.33, HBA 8, HBD 1, PSA 114.9, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)C(=O)N1CCOCC1
InChIKey: WBDDSNZGCOXMRY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.58, ALogP 2.7, HBA 9, HBD 0, PSA 101.35, QED 0.48
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCOCc3ccccc3)ccc1-2
InChIKey: VSDJYYXAMOMJIM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 448.52, ALogP 3.62, HBA 7, HBD 0, PSA 71.81, QED 0.47
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCC3CCCO3)ccc1-2
InChIKey: DFBLFEOEHLUIJI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.46, ALogP 2.58, HBA 7, HBD 0, PSA 71.81, QED 0.74
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4ccccc4)n3)ccc1-2
InChIKey: WZOREVSJEOZNQE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.55, ALogP 4.67, HBA 7, HBD 0, PSA 75.47, QED 0.38
Compound (SMILES): O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCC3CCCO3)ccc1-2
InChIKey: FQPSTUOCRVNDAG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 462.5, ALogP 3.24, HBA 8, HBD 0, PSA 81.04, QED 0.56
Compound (SMILES): Cn1cc(-c2cccc(COc3ccc4c(c3)CCn3c-4cc(OCC4CCCO4)nc3=O)n2)cn1
InChIKey: CMUZGSPEHQURKQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.54, ALogP 3.4, HBA 9, HBD 0, PSA 93.29, QED 0.4
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4ccoc4)n3)ccc1-2
InChIKey: XEMNZWDCBGJNGG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 471.51, ALogP 4.26, HBA 8, HBD 0, PSA 88.61, QED 0.4
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4cncnc4)n3)ccc1-2
InChIKey: DCSIDQKAMACXGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.53, ALogP 3.46, HBA 9, HBD 0, PSA 101.25, QED 0.39
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3nnnn3C3CC3)ccc1-2
InChIKey: HIRKBVDBBRQDGY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.47, ALogP 1.92, HBA 10, HBD 0, PSA 106.18, QED 0.55
Compound (SMILES): NC(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: WGEABQZCHMOWTL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.39, ALogP 0.89, HBA 7, HBD 1, PSA 105.67, QED 0.81
Compound (SMILES): CCN(CC)C(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: DGKCTHOSOSDAJB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.5, ALogP 2.27, HBA 7, HBD 0, PSA 82.89, QED 0.64
Compound (SMILES): CN(C)C(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: JOCDYXIWDJGHMF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 1.49, HBA 7, HBD 0, PSA 82.89, QED 0.73
Compound (SMILES): CC(C)N(C)C(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: NSXJJZMCFZVXRR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.5, ALogP 2.27, HBA 7, HBD 0, PSA 82.89, QED 0.67
Compound (SMILES): O=C(COc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O)Nc1ccccc1
InChIKey: QFECBMLNQAKDHJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 447.49, ALogP 3.04, HBA 7, HBD 1, PSA 91.68, QED 0.6
Compound (SMILES): CCCn1nnnc1COc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: QQCQUKWGIUPTCU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.49, ALogP 2, HBA 10, HBD 0, PSA 106.18, QED 0.53
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ncco3)ccc1-2
InChIKey: QKKLFZIOKAQMDQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.42, ALogP 2.59, HBA 8, HBD 0, PSA 88.61, QED 0.63
Compound (SMILES): CCN(CC)C(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: VIEONFOSVXDHAU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.54, ALogP 2.93, HBA 8, HBD 0, PSA 92.12, QED 0.48
Compound (SMILES): CC(C)N(C)C(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: LOUWUMSOVWVSNU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 491.54, ALogP 2.93, HBA 8, HBD 0, PSA 92.12, QED 0.5
Compound (SMILES): O=C(COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)Nc1ccccc1
InChIKey: DHMUFXRSMWXPEW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 511.53, ALogP 3.7, HBA 8, HBD 1, PSA 100.91, QED 0.4
Compound (SMILES): CCCn1nnnc1NC(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: YPNWVGFGYNFLDF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 545.56, ALogP 2.1, HBA 12, HBD 1, PSA 144.51, QED 0.33
Compound (SMILES): CCCCn1nnnc1NC(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: MNBCPCIEVKSQQJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 559.58, ALogP 2.49, HBA 12, HBD 1, PSA 144.51, QED 0.31
Compound (SMILES): O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCCN3CCOCC3)ccc1-2
InChIKey: HAQQTSAFNOLOSO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 491.54, ALogP 2.4, HBA 9, HBD 0, PSA 84.28, QED 0.5
Compound (SMILES): N#CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: LZOYNPJJRAMLRF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 417.42, ALogP 2.59, HBA 8, HBD 0, PSA 95.6, QED 0.63
Compound (SMILES): O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCc3ncco3)ccc1-2
InChIKey: KOFNUIWUZLHIFS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.46, ALogP 3.25, HBA 9, HBD 0, PSA 97.84, QED 0.43
Compound (SMILES): O=C(COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N1CCCC1
InChIKey: MOWRHWBXVIAANW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.53, ALogP 2.69, HBA 8, HBD 0, PSA 92.12, QED 0.53
Compound (SMILES): O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCc3nnnn3C3CC3)ccc1-2
InChIKey: RRRQSXAVMBFANQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 500.52, ALogP 2.59, HBA 11, HBD 0, PSA 115.41, QED 0.38
Compound (SMILES): O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCc3nnn[nH]3)ccc1-2
InChIKey: JHYJRDQJLJWBJD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 460.45, ALogP 1.78, HBA 10, HBD 1, PSA 126.27, QED 0.46
Compound (SMILES): C=CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: KJZNRCUGWSTTPJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.45, ALogP 3.25, HBA 7, HBD 0, PSA 71.81, QED 0.57
Compound (SMILES): O=C(COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)NCc1ccccc1
InChIKey: ZVROMVOXKRERAG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 525.56, ALogP 3.38, HBA 8, HBD 1, PSA 100.91, QED 0.38
Compound (SMILES): O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCCN3CCCC3)ccc1-2
InChIKey: FLTYZNHFYKQPKJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.55, ALogP 3.16, HBA 8, HBD 0, PSA 75.05, QED 0.52
Compound (SMILES): O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCCCN3CCCCC3)ccc1-2
InChIKey: ZNWAQQQDMVLLQZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.6, ALogP 3.94, HBA 8, HBD 0, PSA 75.05, QED 0.43
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: ORQJHONDFZHKIC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.53, ALogP 3.02, HBA 8, HBD 0, PSA 75.05, QED 0.48
Compound (SMILES): CN1CCCC1CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: SXMHUVMGMWWJBD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.57, ALogP 3.55, HBA 8, HBD 0, PSA 75.05, QED 0.5
Compound (SMILES): CN1CCN(CCCOc2ccc3c(c2)CCn2c-3cc(OCC3COc4ccccc4O3)nc2=O)CC1
InChIKey: OQMFGWYGFFWGNX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.61, ALogP 2.7, HBA 9, HBD 0, PSA 78.29, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(COc2ccc3c(c2)CCn2c-3cc(OCC3COc4ccccc4O3)nc2=O)o1
InChIKey: FGVFDYGYBJHJMN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 530.53, ALogP 4.03, HBA 10, HBD 0, PSA 111.25, QED 0.31
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3ncco3)ccc1-2
InChIKey: HHTNGPVJFZDSCC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 460.45, ALogP 2.65, HBA 10, HBD 0, PSA 110.73, QED 0.43
Compound (SMILES): CC(C)(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)no1
InChIKey: CQVWOBGLUSZEFY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 452.51, ALogP 3.28, HBA 9, HBD 0, PSA 101.5, QED 0.56
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3noc(-c4ccccc4)n3)ccc1-2
InChIKey: QXOGKLFQJYKQLY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 472.5, ALogP 3.65, HBA 9, HBD 0, PSA 101.5, QED 0.4
Compound (SMILES): N#CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: ASPMLZKSYAVVLI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 418.41, ALogP 1.98, HBA 9, HBD 0, PSA 108.49, QED 0.62
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCCN3CCOCC3)ccc1-2
InChIKey: KCTPBXDCXFBFBT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.53, ALogP 1.79, HBA 10, HBD 0, PSA 97.17, QED 0.49
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2
InChIKey: VHMWNMJUJCRRNA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 470.49, ALogP 3.05, HBA 9, HBD 0, PSA 97.59, QED 0.42
Compound (SMILES): CN1CCCC1CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: ZGEQLTAYLMGLGZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.56, ALogP 2.94, HBA 9, HBD 0, PSA 87.94, QED 0.5
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3nnn[nH]3)ccc1-2
InChIKey: QPVRNUILBMSOIO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 461.44, ALogP 1.17, HBA 11, HBD 1, PSA 139.16, QED 0.45
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(-c3cccnc3)ccc1-2
InChIKey: LOGTVGSQLHBGKF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.43, ALogP 3.09, HBA 6, HBD 0, PSA 66.24, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)c1
InChIKey: VZUDBPPHZOGSJM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.45, ALogP 3.56, HBA 6, HBD 0, PSA 77.14, QED 0.67
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(-c3ccccc3)ccc1-2
InChIKey: YDYPOZXDIRYYDL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.44, ALogP 3.69, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(-c3ccncc3)ccc1-2
InChIKey: WKQKHLXLAINLFD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 440.46, ALogP 3.14, HBA 8, HBD 0, PSA 88.36, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)c1
InChIKey: VTPLBVUJSYJEBS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 464.48, ALogP 3.62, HBA 8, HBD 0, PSA 99.26, QED 0.45
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: CRRUEYNUXMNJJM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 3.7, HBA 6, HBD 0, PSA 62.58, QED 0.65
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)c1
InChIKey: XWZMZBVOHKLWKQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 3.7, HBA 6, HBD 0, PSA 62.58, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIKey: JTQLLIXCAZUFFA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 3.7, HBA 6, HBD 0, PSA 62.58, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIKey: BENLELSSEPLPQR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 3.56, HBA 6, HBD 0, PSA 77.14, QED 0.67
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)c1
InChIKey: IKIDHQMBANOPTO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.45, ALogP 3.39, HBA 6, HBD 1, PSA 90.65, QED 0.68
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIKey: VLCXPKTWOHGFFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.45, ALogP 3.39, HBA 6, HBD 1, PSA 90.65, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIKey: LRRMZPZNVYNFIJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.51, ALogP 3.76, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): NC(=O)c1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIKey: PJQFOTTYRKPSPG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 2.79, HBA 6, HBD 1, PSA 96.44, QED 0.69
Compound (SMILES): N#Cc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: LRGPTPAAJRDHPU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.45, ALogP 3.56, HBA 6, HBD 0, PSA 77.14, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cn1
InChIKey: HIUZQEMEHMKQTE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.43, ALogP 2.42, HBA 7, HBD 0, PSA 71.17, QED 0.7
Compound (SMILES): CC(C)(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: VHMKWFIBFGYVOC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 445.48, ALogP 2.2, HBA 8, HBD 1, PSA 95.7, QED 0.62
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)c1
InChIKey: SNWLVGJKFQWIOF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 470.49, ALogP 3.15, HBA 9, HBD 0, PSA 97.59, QED 0.44
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: CTDHVCOIPJADLW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 427.46, ALogP 2.84, HBA 7, HBD 0, PSA 75.47, QED 0.6
Compound (SMILES): COc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: BTFBEMQWELWQHO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 470.49, ALogP 3.15, HBA 9, HBD 0, PSA 97.59, QED 0.44
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1ccccc1-2
InChIKey: HXFGGIYOVRZGFD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 363.37, ALogP 2.08, HBA 7, HBD 0, PSA 75.47, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)cn1
InChIKey: PAXFAXCFWCLXMK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 497.51, ALogP 2.5, HBA 9, HBD 1, PSA 117.46, QED 0.45
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(-c3ccoc3)ccc1-2
InChIKey: PHBISUKUYFSRAF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 429.43, ALogP 3.34, HBA 8, HBD 0, PSA 88.61, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)cn1
InChIKey: MASQJQGPSQJCKU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 443.46, ALogP 2.48, HBA 9, HBD 0, PSA 93.29, QED 0.48
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(CN3CCOCC3)ccc1-2
InChIKey: ZZSLBEXTVIHJLM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 462.51, ALogP 1.91, HBA 9, HBD 0, PSA 87.94, QED 0.57
Compound (SMILES): N#CCNc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: RFWRFUCTDOCVLE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.43, ALogP 2.02, HBA 9, HBD 1, PSA 111.29, QED 0.63
Compound (SMILES): COC[C@@H]1CCCN1c1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: MYWNNHYCGXLFNE-HNNXBMFYSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 527.63, ALogP 4.87, HBA 12, HBD 0, PSA 96.38, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(Nc3ccc(Br)cc3C)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: ZUMVAKLNFYFWGK-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 598.5, ALogP 7.07, HBA 11, HBD 1, PSA 95.94, QED 0.2
Compound (SMILES): COc1cc(OCc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PIBYFSXOIZTMDE-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 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 597.72, ALogP 6.37, HBA 12, HBD 0, PSA 113.45, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(C3CCN(C(=O)c4ccccc4)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UOQXKVSFZJNNRP-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 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 601.71, ALogP 6.28, HBA 11, HBD 0, PSA 104.22, QED 0.2
Compound (SMILES): COc1cc(OCc2csc(C3CCN(S(=O)(=O)C(C)C)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QYACVRVQEKUSAK-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 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 603.75, ALogP 5.17, HBA 12, HBD 0, PSA 121.29, QED 0.22