lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N2CCC(N3CCCC3)CC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: IXGHTJCDEWWGEJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.46, HBA 6, HBD 3, PSA 94.3, QED 0.66
Compound (SMILES): Nc1nc(NCCO)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: PUIPRAPELMYATD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 259.27, ALogP 0.8, HBA 6, HBD 5, PSA 120.08, QED 0.47
Compound (SMILES): Nc1nc(N2CCCCC2)c2c(n1)[nH]c1ccc(C(=O)O)cc12
InChIKey: BOGKDFCTPXXPBA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 311.35, ALogP 2.38, HBA 5, HBD 3, PSA 108.13, QED 0.67
Compound (SMILES): COC(=O)c1ccc2[nH]c3nc(N)nc(N4CCCCC4)c3c2c1
InChIKey: SKVGFVZDRLZIEY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 2.47, HBA 6, HBD 2, PSA 97.13, QED 0.7
Compound (SMILES): CN(CCO)c1nc(N)nc2[nH]c3ccc(O)cc3c12
InChIKey: HXVCXIRBOANPDG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 273.3, ALogP 0.83, HBA 6, HBD 4, PSA 111.29, QED 0.56
Compound (SMILES): Nc1nc(N2CCC(O)CC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: MOVNUGVCEZLNAO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 299.33, ALogP 1.36, HBA 6, HBD 4, PSA 111.29, QED 0.54
Compound (SMILES): CC1CCCN(c2nc(N)nc3[nH]c4ccc(O)cc4c23)C1
InChIKey: ZLKGWCVIBPNMAJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.36, ALogP 2.64, HBA 5, HBD 3, PSA 91.06, QED 0.64
Compound (SMILES): CC1CCCCN1c1nc(N)nc2[nH]c3ccc(O)cc3c12
InChIKey: CNWMIQIFWQXBOE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.36, ALogP 2.78, HBA 5, HBD 3, PSA 91.06, QED 0.64
Compound (SMILES): COC1CCN(c2nc(N)nc3[nH]c4ccc(O)cc4c23)CC1
InChIKey: CYQRLVAWYHVREG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 313.36, ALogP 2.01, HBA 6, HBD 3, PSA 100.29, QED 0.67
Compound (SMILES): CC(C)N(C)c1nc(N)nc2[nH]c3ccc(O)cc3c12
InChIKey: FIVBUHGFJWOADE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 271.32, ALogP 2.24, HBA 5, HBD 3, PSA 91.06, QED 0.66
Compound (SMILES): Nc1nc(N2CCCC(O)C2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: CMEQKQFJDKGQSP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 299.33, ALogP 1.36, HBA 6, HBD 4, PSA 111.29, QED 0.54
Compound (SMILES): Oc1ccc2[nH]c3ncnc(N4CCCCC4)c3c2c1
InChIKey: BFCLVCAYEHBZEP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 2.81, HBA 4, HBD 2, PSA 65.04, QED 0.71
Compound (SMILES): Oc1ccc2[nH]c3ncnc(N4CCOCC4)c3c2c1
InChIKey: HHTLAPMUMSIUHW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 270.29, ALogP 1.65, HBA 5, HBD 2, PSA 74.27, QED 0.7
Compound (SMILES): Oc1ccc2[nH]c3ncnc(NC4CCCCC4)c3c2c1
InChIKey: SCGZPRIKGIBYSJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 282.35, ALogP 3.56, HBA 4, HBD 3, PSA 73.83, QED 0.67
Compound (SMILES): CC(O)(C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O)c1ccccc1
InChIKey: JHMKWEKFSXJFCY-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 507.55, ALogP 3.34, HBA 8, HBD 1, PSA 95.7, QED 0.42
Compound (SMILES): N#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: KQZPDLGGXWCMAN-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 388.38, ALogP 1.95, HBA 8, HBD 0, PSA 99.26, QED 0.68
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(NCc3ncco3)ccc1-2
InChIKey: SRFFRLKJKRXFBE-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 459.46, ALogP 2.68, HBA 10, HBD 1, PSA 113.53, QED 0.46
Compound (SMILES): Cc1nc(COc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)no1
InChIKey: HKKOMWNRYVZMNW-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 475.46, ALogP 2.35, HBA 11, HBD 0, PSA 123.62, QED 0.41
Compound (SMILES): CCc1nc(COc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)no1
InChIKey: JDRIYOXUFOELEE-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 489.49, ALogP 2.6, HBA 11, HBD 0, PSA 123.62, QED 0.38
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3noc(C4CC4)n3)ccc1-2
InChIKey: GYFFGDAQOSOCDL-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 501.5, ALogP 2.92, HBA 11, HBD 0, PSA 123.62, QED 0.37
Compound (SMILES): CC(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)no1
InChIKey: ADNJJTXQKPAHMD-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 503.52, ALogP 3.17, HBA 11, HBD 0, PSA 123.62, QED 0.37
Compound (SMILES): CC(C)(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)no1
InChIKey: ALLXIFZVURXORY-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 517.54, ALogP 3.34, HBA 11, HBD 0, PSA 123.62, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)on1
InChIKey: XDYMFEIOUPMPMS-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 474.47, ALogP 2.96, HBA 10, HBD 0, PSA 110.73, QED 0.42
Compound (SMILES): COc1nccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)c1Cl
InChIKey: AKTFVZFAIQIKNP-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 504.93, ALogP 3.8, HBA 9, HBD 0, PSA 97.59, QED 0.4
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C3=CCOCC3)ccc1-2
InChIKey: AXSHFHKCFCFLPP-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 2.88, HBA 8, HBD 0, PSA 84.7, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)cn1
InChIKey: GPFLYCQUQYZJJG-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 465.47, ALogP 3.01, HBA 9, HBD 0, PSA 112.15, QED 0.45
Compound (SMILES): CCOc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: PAZPNFPLCRHKSL-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 484.51, ALogP 3.54, HBA 9, HBD 0, PSA 97.59, QED 0.41
Compound (SMILES): CCOc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)cn1
InChIKey: XBDRDCONLQMTCH-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 484.51, ALogP 3.54, HBA 9, HBD 0, PSA 97.59, QED 0.41
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(-c3ccc(N4CCOCC4)nc3)ccc1-2
InChIKey: CKBWKEMEJCZSSX-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 525.57, ALogP 2.98, HBA 10, HBD 0, PSA 100.83, QED 0.39
Compound (SMILES): COc1ncc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)cn1
InChIKey: NBZDVEZTZOFDOI-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 471.47, ALogP 2.55, HBA 10, HBD 0, PSA 110.48, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)c1OC
InChIKey: RLGXIZXRSFWZOL-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 499.52, ALogP 3.76, HBA 9, HBD 0, PSA 93.93, QED 0.4
Compound (SMILES): COc1ccc(OC)c(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)c1
InChIKey: IKZFDJYJIIYXBO-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 499.52, ALogP 3.76, HBA 9, HBD 0, PSA 93.93, QED 0.4
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CC(O)c3ccccc3)ccc1-2
InChIKey: SORXAYAFDPKCRK-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 493.52, ALogP 3.17, HBA 8, HBD 1, PSA 95.7, QED 0.44
Compound (SMILES): N#CCCOCC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: KUZZWPUMPHIQGR-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 2.36, HBA 9, HBD 0, PSA 108.49, QED 0.4
Compound (SMILES): CNCC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: OAVZLENKERUUFJ-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 430.46, ALogP 1.65, HBA 8, HBD 1, PSA 87.5, QED 0.63
Compound (SMILES): CN(C)CC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: PIZSAWJMCRGREN-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 444.49, ALogP 1.99, HBA 8, HBD 0, PSA 78.71, QED 0.57
Compound (SMILES): CN(CC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O)Cc1ccccc1
InChIKey: JTTQFOZCYZASLG-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 520.59, ALogP 3.56, HBA 8, HBD 0, PSA 78.71, QED 0.36
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CCN3CCS(=O)(=O)CC3)ccc1-2
InChIKey: QGJPSUOYSQWVNL-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 534.59, ALogP 1.16, HBA 10, HBD 0, PSA 112.85, QED 0.46
Compound (SMILES): NC(=O)NCC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: JGAXBJONCKTXAE-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 459.46, ALogP 1.1, HBA 8, HBD 2, PSA 130.59, QED 0.56
Compound (SMILES): O=C1CN(CC#Cc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)C(=O)N1
InChIKey: ODEXEUDBJCYOGW-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 499.48, ALogP 0.98, HBA 9, HBD 1, PSA 124.88, QED 0.42
Compound (SMILES): CCN(CC)CC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: UGWFQPFJPGCGDD-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 472.55, ALogP 2.77, HBA 8, HBD 0, PSA 78.71, QED 0.51
Compound (SMILES): CC(C)(N)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: YLBRYGQQVDOOSM-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 444.49, ALogP 2.17, HBA 8, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCC3CCCCO3)ccc1-2
InChIKey: GSXUEMWYKVVFRW-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 477.52, ALogP 3.03, HBA 9, HBD 0, PSA 93.93, QED 0.53
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(-c3cn[nH]c3)ccc1-2
InChIKey: FTLBTSGOJLLTEL-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 429.44, ALogP 2.47, HBA 8, HBD 1, PSA 104.15, QED 0.53
Compound (SMILES): CC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: VNJHVBGGTCOYDN-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 431.45, ALogP 1.81, HBA 8, HBD 1, PSA 95.7, QED 0.63
Compound (SMILES): CCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: OZWFVFLXQPAPAI-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): CCCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: KMAOEZXABAUJEV-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 459.5, ALogP 2.59, HBA 8, HBD 1, PSA 95.7, QED 0.59
Compound (SMILES): NC1(C#Cc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)CCCCC1
InChIKey: GFTFXBKYEMGXCL-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 484.56, ALogP 3.09, HBA 8, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): CC(C)CC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: JPCYMDRIUQGJPE-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 473.53, ALogP 2.84, HBA 8, HBD 1, PSA 95.7, QED 0.57
Compound (SMILES): CCC(O)(C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O)CC
InChIKey: JYYCAZDDTFMHEW-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 473.53, ALogP 2.98, HBA 8, HBD 1, PSA 95.7, QED 0.57
Compound (SMILES): CC(C)C(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: NSUJYYINWBRMSN-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 459.5, ALogP 2.45, HBA 8, HBD 1, PSA 95.7, QED 0.6
Compound (SMILES): O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(OCc3ncco3)ccc1-2
InChIKey: HHTNGPVJFZDSCC-KRWDZBQOSA-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): O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(OCc3ncco3)ccc1-2
InChIKey: HHTNGPVJFZDSCC-QGZVFWFLSA-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 460.45, ALogP 2.65, HBA 10, HBD 0, PSA 110.73, QED 0.43
Compound (SMILES): CCCCNCC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: YIBXHWKCBQQMKD-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 472.55, ALogP 2.82, HBA 8, HBD 1, PSA 87.5, QED 0.42
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(COCCN3CCOCC3)ccc1-2
InChIKey: BTFOUHCGWXNROS-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 506.56, ALogP 1.93, HBA 10, HBD 0, PSA 97.17, QED 0.42
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CCNCc3ccccc3)ccc1-2
InChIKey: ZRMAJTLIYSIXIK-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 506.56, ALogP 3.22, HBA 8, HBD 1, PSA 87.5, QED 0.32
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2
InChIKey: VVOVTTSFDDNITN-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 492.54, ALogP 3.54, HBA 8, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): O=C(NC1CCOCC1)c1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: DDSYRKBWRSZSLA-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 490.52, ALogP 1.99, HBA 9, HBD 1, PSA 113.8, QED 0.58
Compound (SMILES): O=C(NCC1COC1)c1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: RVXVETWLKMPLCF-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 476.49, ALogP 1.46, HBA 9, HBD 1, PSA 113.8, QED 0.57
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(CN3CCCC3)ccc1-2
InChIKey: PRYMMWVFXOBPGK-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 446.51, ALogP 2.68, HBA 8, HBD 0, PSA 78.71, QED 0.6
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: OKVPXNLUSWFXRT-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 448.52, ALogP 2.97, HBA 8, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(CN3CCCCC3)ccc1-2
InChIKey: AKJPKCGFAYBANE-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 460.53, ALogP 3.07, HBA 8, HBD 0, PSA 78.71, QED 0.58
Compound (SMILES): CC1(COCc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)COC1
InChIKey: SZJVSPBFQYNOER-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 477.52, ALogP 2.63, HBA 9, HBD 0, PSA 93.93, QED 0.51
Compound (SMILES): CCNC1(C#Cc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)COC1
InChIKey: OOEURSGVXAWVGA-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 486.53, ALogP 1.81, HBA 9, HBD 1, PSA 96.73, QED 0.55
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(COC3COC3)ccc1-2
InChIKey: SYFMKBDJEYQBPC-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 449.46, ALogP 2, HBA 9, HBD 0, PSA 93.93, QED 0.56
Compound (SMILES): CC(C)C1CC(COc2cc3n(c(=O)n2)CCc2cc(C#CC4CC4)ccc2-3)O1
InChIKey: UXFRLCSTYRJUCE-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 390.48, ALogP 3.42, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): CC(C)[C@H]1CC(COc2cc3n(c(=O)n2)CCc2cc(C#CC4CC4)ccc2-3)O1
InChIKey: UXFRLCSTYRJUCE-AVKWCDSFSA-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 390.48, ALogP 3.42, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): Cc1cccc(COc2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)c1
InChIKey: IQNMEHLMIAQCCO-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.49, ALogP 3.91, HBA 6, HBD 0, PSA 62.58, QED 0.61
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc4ccccc34)ccc1-2
InChIKey: WXROLKDHFMMGHS-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.53, ALogP 4.76, HBA 6, HBD 0, PSA 62.58, QED 0.42
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)c1
InChIKey: ZKZFTMUFURDVNU-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 3.39, HBA 6, HBD 0, PSA 73.66, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cn1
InChIKey: KQAPUXWORZLKFE-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.45, ALogP 3.09, HBA 7, HBD 0, PSA 75.47, QED 0.65
Compound (SMILES): Cc1cccc(C)c1-c1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: IODQTMWXBBSXOO-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.49, ALogP 4.31, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: KVJJWMAJWRLULS-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.44, ALogP 3.3, HBA 7, HBD 0, PSA 79.38, QED 0.68
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(-c3ccc4ccccc4c3)ccc1-2
InChIKey: QEOHXEJPDHZTJV-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 424.5, ALogP 4.84, HBA 5, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(-c3cccc4ccccc34)ccc1-2
InChIKey: KUAWUJAUVSNGGG-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.5, ALogP 4.84, HBA 5, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(-c3cncnc3)ccc1-2
InChIKey: OAJFAAAIXDPCOZ-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.42, ALogP 2.48, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(-c3ccc(Cl)s3)ccc1-2
InChIKey: LZXHBXHAACJBIV-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.91, ALogP 4.41, HBA 6, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: XGPVHODTSUDJCR-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.53, ALogP 4.28, HBA 8, HBD 0, PSA 84.58, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)cn1
InChIKey: RPRGAGKIFYZYNY-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 Tris at pH 7.5 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(OCC2CCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: ZRYBOMNQBYSSNF-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.43, ALogP 2.79, HBA 5, HBD 0, PSA 53.35, QED 0.79
Compound (SMILES): CC(C)(C)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: BESMJXFTEJVGFG-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 Tris at pH 7.5 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.47, ALogP 3.42, HBA 5, HBD 0, PSA 53.35, QED 0.77
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3ccncc3)ccc1-2
InChIKey: PNSQAZZPTUSUCP-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 Tris at pH 7.5 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