lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1[O-]
InChIKey: JNXONJSMGZULEQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.97, ALogP 4.61, HBA 4, HBD 1, PSA 90.18, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIKey: USXIOINEWWTDIS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 442.97, ALogP 5.37, HBA 4, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])c(Cl)c2)cc1
InChIKey: LBXPSUGALYXTSD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 479.39, ALogP 4.96, HBA 4, HBD 1, PSA 90.18, QED 0.24
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc[n+]1[O-]
InChIKey: ZTNLUDSKAPDYEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.97, ALogP 4.61, HBA 4, HBD 1, PSA 90.18, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1
InChIKey: LFWVCWWMFMYSOG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 428.94, ALogP 5.06, HBA 4, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: QMUBWWRYMZUVPL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.91, ALogP 4.55, HBA 5, HBD 1, PSA 85.36, QED 0.56
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: RTKDFNSPSDEHEI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 439.88, ALogP 4.42, HBA 6, HBD 1, PSA 102.16, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: AWMBKXODVABIDV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 473.39, ALogP 5.17, HBA 4, HBD 1, PSA 76.13, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccnc(S(C)(=O)=O)c2)cc1
InChIKey: YDCWILUCHWCYHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 551.48, ALogP 4.58, HBA 6, HBD 1, PSA 110.27, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)cc1
InChIKey: SJMKKBKXXFRSAW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 452.92, ALogP 5.34, HBA 5, HBD 1, PSA 89.27, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc[n+]([O-])c2)cc1
InChIKey: JYNRCTGNUWIOCC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.94, ALogP 4.3, HBA 4, HBD 1, PSA 90.18, QED 0.36
Compound (SMILES): CSc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIKey: OPIWOFMKUXUEKS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.04, ALogP 5.79, HBA 5, HBD 1, PSA 76.13, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2C(=O)c2ccncc2)cc1
InChIKey: WOBPAAQMCPABAS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.48, ALogP 4.69, HBA 4, HBD 1, PSA 76.13, QED 0.6
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)cc[n+]1[O-]
InChIKey: DWCDKSMXGFXHSL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 460.94, ALogP 4.1, HBA 5, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): CC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: FMUHXPKLGMHDNM-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 382.42, ALogP 0.99, HBA 7, HBD 1, PSA 82.81, QED 0.8
Compound (SMILES): CCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: QUXJSJPUEFPUAX-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 396.44, ALogP 1.38, HBA 7, HBD 1, PSA 82.81, QED 0.79
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(COC3CCOCC3)ccc1-2
InChIKey: CLGGBTXQLRICFB-LJQANCHMSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 428.49, ALogP 1.96, HBA 8, HBD 0, PSA 81.04, QED 0.7
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCNCc3cccnc3)ccc1-2
InChIKey: KDZIDRHAOFIRCJ-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 458.52, ALogP 1.8, HBA 8, HBD 1, PSA 87.5, QED 0.45
Compound (SMILES): CCCCC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: FYDLWSDXHIOKMI-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 394.47, ALogP 2.8, HBA 6, HBD 0, PSA 62.58, QED 0.58
Compound (SMILES): CN(CC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O)Cc1ccccc1
InChIKey: OQPXEVMRXYMSCF-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 471.56, ALogP 2.74, HBA 7, HBD 0, PSA 65.82, QED 0.52
Compound (SMILES): CC(C)CC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: XYEJBVUGGUZHMQ-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 424.5, ALogP 2.02, HBA 7, HBD 1, PSA 82.81, QED 0.74
Compound (SMILES): CC(C)C(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: FQYOAZIPVGMPMX-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 410.47, ALogP 1.63, HBA 7, HBD 1, PSA 82.81, QED 0.77
Compound (SMILES): CCC(O)(C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O)CC
InChIKey: OEPJEARHYWJBCU-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 424.5, ALogP 2.16, HBA 7, HBD 1, PSA 82.81, QED 0.74
Compound (SMILES): CC(O)(C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O)c1ccccc1
InChIKey: YLALDPZXHDFNQM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 458.51, ALogP 2.52, HBA 7, HBD 1, PSA 82.81, QED 0.61
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCNCc3ccccc3)ccc1-2
InChIKey: RNGJWXRTLWVRTL-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 457.53, ALogP 2.4, HBA 7, HBD 1, PSA 74.61, QED 0.45
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(NCc3ccco3)ccc1-2
InChIKey: KEYIADWBIYGSQO-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 409.44, ALogP 2.47, HBA 8, HBD 1, PSA 87.75, QED 0.67
Compound (SMILES): CCn1cc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1
InChIKey: JRFGYWSBNKDLGZ-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.46, ALogP 2.14, HBA 8, HBD 0, PSA 80.4, QED 0.64
Compound (SMILES): CC(C)CCn1cc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1
InChIKey: RJWYVPVVMDCLSE-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 450.54, ALogP 3.17, HBA 8, HBD 0, PSA 80.4, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)o1
InChIKey: JFJQSOXFJBIMOJ-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 394.43, ALogP 2.83, HBA 7, HBD 0, PSA 75.72, QED 0.68
Compound (SMILES): CCCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: VUIPUKDNNNJULW-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 410.47, ALogP 1.77, HBA 7, HBD 1, PSA 82.81, QED 0.76
Compound (SMILES): CCCn1cc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1
InChIKey: JUURNCDFTFERJD-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 422.49, ALogP 2.53, HBA 8, HBD 0, PSA 80.4, QED 0.61
Compound (SMILES): N#Cc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O
InChIKey: YYMRQEAZLNSZOV-LJQANCHMSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.8, HBA 7, HBD 0, PSA 86.37, QED 0.65
Compound (SMILES): N#Cc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: YYMRQEAZLNSZOV-IBGZPJMESA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.8, HBA 7, HBD 0, PSA 86.37, QED 0.65
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)ccn1
InChIKey: BCFJWOVDPHJBTF-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.45, ALogP 2.63, HBA 7, HBD 0, PSA 75.47, QED 0.66
Compound (SMILES): N#Cc1ccncc1-c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: YHYPVCLQMAAXSH-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 416.44, ALogP 2.19, HBA 8, HBD 0, PSA 99.26, QED 0.64
Compound (SMILES): COc1ccc(OC)c(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1
InChIKey: RYKVFDPZZFYMCH-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 450.49, ALogP 2.94, HBA 8, HBD 0, PSA 81.04, QED 0.57
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(-c3ccc(N4CCCCC4)nc3)ccc1-2
InChIKey: JACDZXYQWMDVHD-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 474.56, ALogP 3.31, HBA 8, HBD 0, PSA 78.71, QED 0.56
Compound (SMILES): CCOc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: IOEBVXSFJUYZAS-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 435.48, ALogP 2.72, HBA 8, HBD 0, PSA 84.7, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c(OC)n1
InChIKey: YWPOGCYNFZSDEW-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 451.48, ALogP 2.34, HBA 9, HBD 0, PSA 93.93, QED 0.56
Compound (SMILES): CC(C)(C)OCc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: WMUHITDTZXIXDX-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 400.48, ALogP 2.58, HBA 7, HBD 0, PSA 71.81, QED 0.77
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(-c3ccc(N4CCCC4)nc3)ccc1-2
InChIKey: RTDPLTPARBVFOC-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 460.53, ALogP 2.92, HBA 8, HBD 0, PSA 78.71, QED 0.58
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ncc(-c4ccccc4)o3)ccc1-2
InChIKey: QWVGYCGJYBKYSC-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 487.51, ALogP 3.49, HBA 9, HBD 0, PSA 97.84, QED 0.39
Compound (SMILES): CC(C)(C)c1cnc(COc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)o1
InChIKey: SVTUOYWRUDSQLS-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 467.52, ALogP 3.13, HBA 9, HBD 0, PSA 97.84, QED 0.55
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3noc(C4CC4)n3)ccc1-2
InChIKey: UWACCCXIIBRQDS-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 452.47, ALogP 2.1, HBA 10, HBD 0, PSA 110.73, QED 0.53
Compound (SMILES): CCc1nc(COc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)no1
InChIKey: XKTDLLOBRXQBKU-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 440.46, ALogP 1.78, HBA 10, HBD 0, PSA 110.73, QED 0.54
Compound (SMILES): Cc1nc(COc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)no1
InChIKey: MZEXYPXWKJZIAA-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 426.43, ALogP 1.53, HBA 10, HBD 0, PSA 110.73, QED 0.58
Compound (SMILES): CC(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)no1
InChIKey: NHIUBSCZOIMDJS-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 454.48, ALogP 2.35, HBA 10, HBD 0, PSA 110.73, QED 0.53
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CC3CCCC3)ccc1-2
InChIKey: IRWVHUUXYLAIAL-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 406.48, ALogP 2.8, HBA 6, HBD 0, PSA 62.58, QED 0.73
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CC3CCCCC3)ccc1-2
InChIKey: GOABXHRYGPVPPU-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 420.51, ALogP 3.19, HBA 6, HBD 0, PSA 62.58, QED 0.71
Compound (SMILES): CC(C)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: DOHKQKMAJBATQH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 380.44, ALogP 2.27, HBA 6, HBD 0, PSA 62.58, QED 0.76
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#Cc3ccccn3)ccc1-2
InChIKey: OJUGVILFVLNQIN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 415.45, ALogP 2.06, HBA 7, HBD 0, PSA 75.47, QED 0.61
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#Cc3cccnc3)ccc1-2
InChIKey: HPNCYWFFYIFFCB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.06, HBA 7, HBD 0, PSA 75.47, QED 0.61
Compound (SMILES): CNC(=O)c1ccc(C#Cc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cc1
InChIKey: HLBJXLKGQQTFQH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 471.51, ALogP 2.02, HBA 7, HBD 1, PSA 91.68, QED 0.59
Compound (SMILES): COc1cccc(C#Cc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1
InChIKey: YWHSDFFFRYBABR-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 444.49, ALogP 2.67, HBA 7, HBD 0, PSA 71.81, QED 0.58
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCCO)ccc1-2
InChIKey: GITIKJVOXNTBIV-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.42, ALogP 0.99, HBA 7, HBD 1, PSA 82.81, QED 0.79
Compound (SMILES): NC(=O)c1ccc(F)c(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1
InChIKey: ZOPUGIAXQNDWQJ-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 451.45, ALogP 2.17, HBA 7, HBD 1, PSA 105.67, QED 0.64
Compound (SMILES): NC(=O)c1cc(F)cc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1
InChIKey: XHQGJPXVKBSGHO-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 451.45, ALogP 2.17, HBA 7, HBD 1, PSA 105.67, QED 0.64
Compound (SMILES): CC(C)(C)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: XUUMONIOFNJCFP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 394.47, ALogP 2.66, HBA 6, HBD 0, PSA 62.58, QED 0.75
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#Cc3ccncc3)ccc1-2
InChIKey: JWIVRAVRGYCFQU-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.06, HBA 7, HBD 0, PSA 75.47, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)on1
InChIKey: LJIYHSOKPSIAOS-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 425.44, ALogP 2.14, HBA 9, HBD 0, PSA 97.84, QED 0.59
Compound (SMILES): CC(C)(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: DJLCKRYRNSUXLI-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 > 1001 nM (pChEMBL 6)
Descriptors: MW 396.44, ALogP 1.38, HBA 7, HBD 1, PSA 82.81, QED 0.79
Compound (SMILES): COc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: FOLJWRCFTUIJDT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 421.45, ALogP 2.33, HBA 8, HBD 0, PSA 84.7, QED 0.63
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1ccccc1-2
InChIKey: RFTGHRMNRSHWBL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 314.34, ALogP 1.26, HBA 6, HBD 0, PSA 62.58, QED 0.85
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C3=CCOCC3)ccc1-2
InChIKey: LMVWRWNWERGULV-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 396.44, ALogP 2.06, HBA 7, HBD 0, PSA 71.81, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1
InChIKey: USOKHCCWUACLRD-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.44, ALogP 2.19, HBA 8, HBD 0, PSA 99.26, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1
InChIKey: WDXDBZNLHDATCD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 449.51, ALogP 3.11, HBA 8, HBD 0, PSA 84.7, QED 0.57
Compound (SMILES): CCOc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1
InChIKey: AXUGDRKDFNZHBY-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 435.48, ALogP 2.72, HBA 8, HBD 0, PSA 84.7, QED 0.59
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(-c3ccc(N4CCOCC4)nc3)ccc1-2
InChIKey: KWHDRSJRWXRARR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 476.53, ALogP 2.16, HBA 9, HBD 0, PSA 87.94, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1OC
InChIKey: NVXCVOSFBURWAP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 450.49, ALogP 2.94, HBA 8, HBD 0, PSA 81.04, QED 0.57
Compound (SMILES): C=CCOc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: OHYVFARVVNPKGA-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 370.41, ALogP 1.83, HBA 7, HBD 0, PSA 71.81, QED 0.72
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(-c3ccncc3)ccc1-2
InChIKey: RDXHLXPVIQVMJC-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.43, ALogP 2.32, HBA 7, HBD 0, PSA 75.47, QED 0.68
Compound (SMILES): N#Cc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: YYMRQEAZLNSZOV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.8, HBA 7, HBD 0, PSA 86.37, QED 0.65
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1
InChIKey: KXXDHPDMCWWMPD-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.45, ALogP 2.8, HBA 7, HBD 0, PSA 86.37, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cc1
InChIKey: UCJBLOVGSXNIMZ-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.8, HBA 7, HBD 0, PSA 86.37, QED 0.65
Compound (SMILES): N#CCOc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: QPMSMEGRSPIYCY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 369.38, ALogP 1.16, HBA 8, HBD 0, PSA 95.6, QED 0.78
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ncco3)ccc1-2
InChIKey: FUKDWBZBOLZEPO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 411.41, ALogP 1.83, HBA 9, HBD 0, PSA 97.84, QED 0.61
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2
InChIKey: KSGKMLVYIUJQMZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in CHO-K1 cells assessed as reduction in 6-OAU-induced inhibition of forskolin stimulated cAMP production preincubated for 15 mins followed by forskolin and 6-OAU stimulation and measured after 30 mins by luminescence method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.45, ALogP 2.23, HBA 8, HBD 0, PSA 84.7, QED 0.6
Compound (SMILES): Cn1cncc1C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: JZZYQXJKGTXYCE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 418.45, ALogP 1.39, HBA 8, HBD 0, PSA 80.4, QED 0.6
Compound (SMILES): CC(C)(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)no1
InChIKey: WVXXBOGIESBOAV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 468.51, ALogP 2.52, HBA 10, HBD 0, PSA 110.73, QED 0.54
Compound (SMILES): CCCC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: BDMWQQBSFVLOPB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 380.44, ALogP 2.41, HBA 6, HBD 0, PSA 62.58, QED 0.76
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(CCc3ccccn3)ccc1-2
InChIKey: CMMVXNAUFZNASV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 419.48, ALogP 2.44, HBA 7, HBD 0, PSA 75.47, QED 0.61
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(-c3ccc4[nH]ccc4c3)ccc1-2
InChIKey: NFUONRNKWZXWKG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 429.48, ALogP 3.41, HBA 6, HBD 1, PSA 78.37, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: IIOUXJJBJJESOH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 420.47, ALogP 2.94, HBA 7, HBD 0, PSA 71.81, QED 0.63
Compound (SMILES): NC(=O)c1cc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)ccc1F
InChIKey: KIMZPIYRCIUCII-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 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.45, ALogP 2.17, HBA 7, HBD 1, PSA 105.67, QED 0.64
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: IRBAWVGZNJIROV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 378.43, ALogP 2.02, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): Cn1ccc2cc(-c3ccc4c(c3)CCn3c-4cc(OCC4COCCO4)nc3=O)ccc21
InChIKey: UFXFBYILWDOVNC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human buffy coat neutrophils assessed as reduction in neutrophils migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 443.5, ALogP 3.42, HBA 7, HBD 0, PSA 67.51, QED 0.48
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1cccs1
InChIKey: OVUZLMIDMWMLMI-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.39, ALogP 0.95, HBA 4, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1cccs1
InChIKey: LMFWCWAOQYNELV-LUAWRHEFSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 269.38, ALogP 2.31, HBA 5, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccccc1
InChIKey: CNUVXKFALYNKND-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 265.36, ALogP 0.89, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccccc1
InChIKey: GJOYGJJYDHNXBU-QBFSEMIESA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 263.35, ALogP 2.25, HBA 4, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccc(C(F)(F)F)cc1
InChIKey: JVYMJLKIXVPYQH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.36, ALogP 1.91, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccc(C(F)(F)F)cc1
InChIKey: PHGRMYXTNIJDGD-BOPFTXTBSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 331.34, ALogP 3.27, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/N=C2\SSC3=NCCN32)cc1
InChIKey: HSJQRKBLPVEHAY-VKAVYKQESA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 319.46, ALogP 3.55, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccc(Cl)cc1
InChIKey: YTIMYTQSSJKYSS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.81, ALogP 1.54, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccc(Cl)cc1
InChIKey: VFDNQJRRVOAWRH-KAMYIIQDSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.79, ALogP 2.9, HBA 4, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCNC2=S)cc1
InChIKey: KBWNPDZVGYRUGA-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 295.39, ALogP 0.9, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1ccc(C(=O)/N=C2\SSC3=NCCN32)cc1
InChIKey: MGWIYORZUMTRSS-OWBHPGMISA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 293.37, ALogP 2.26, HBA 5, HBD 0, PSA 54.26, QED 0.78
Compound (SMILES): COc1cccc(C(=O)NC(=S)N2CCNC2=S)c1
InChIKey: CBLZJIANVFBWBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 295.39, ALogP 0.9, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cccc(C(=O)/N=C2\SSC3=NCCN32)c1
InChIKey: OITWEYMSCNJXJS-OWBHPGMISA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 293.37, ALogP 2.26, HBA 5, HBD 0, PSA 54.26, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)NC(=S)N2CCNC2=S)c1
InChIKey: WZTDLVFLPGIEDH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 279.39, ALogP 1.2, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)/N=C2\SSC3=NCCN32)c1
InChIKey: RKHPYTPWVKDKAR-OWBHPGMISA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as effect on [35S]GTPgammaS binding pre-incubated for 5 to 10 mins followed by 60 mins incubation in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.37, ALogP 2.56, HBA 4, HBD 0, PSA 45.03, QED 0.74