lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCc2csc(C3CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WXMKAKDMDYGUJL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 498.59, ALogP 5.15, HBA 11, HBD 0, PSA 93.14, QED 0.3
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(F)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SSEKDKRYSPCTMU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 508.56, ALogP 6.06, HBA 10, HBD 0, PSA 83.91, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: AABZTMRZWJMBNH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 520.59, ALogP 5.93, HBA 11, HBD 0, PSA 93.14, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(N3CCCCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YKRBHOISTRJBRB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 497.6, ALogP 5.25, HBA 11, HBD 0, PSA 87.15, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cccnc3)cc2)C[C@H](C)O1
InChIKey: RXBAKQSGZGJWEA-CALCHBBNSA-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.99, ALogP 4.38, HBA 6, HBD 1, PSA 88.6, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cn1
InChIKey: DNRBQWDCDFWGSW-HDICACEKSA-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 500.02, ALogP 4.69, HBA 6, HBD 1, PSA 88.6, QED 0.49
Compound (SMILES): CC1COC(C)(Cc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)O1
InChIKey: VPEUFXPHHKLCRR-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 486.98, ALogP 4.46, HBA 6, HBD 1, PSA 94.59, QED 0.5
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1)c1ncco1
InChIKey: WIZJTBNAJRLYDE-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.96, ALogP 5.08, HBA 6, HBD 1, PSA 102.16, QED 0.37
Compound (SMILES): O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: FXKGQIIPJLWRON-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 457.94, ALogP 3.6, HBA 6, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccc[n+]([O-])c3)cc2)C[C@H](C)O1
InChIKey: LSOFGLZAFFQZGB-CALCHBBNSA-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 501.99, ALogP 3.62, HBA 6, HBD 1, PSA 102.65, QED 0.31
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCSCC2)cc1
InChIKey: WUDSUFANEADHTQ-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 474.01, ALogP 4.32, HBA 6, HBD 1, PSA 79.37, QED 0.54
Compound (SMILES): Cc1ccncc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: YQPOTDGNULLFHZ-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 453.91, ALogP 4.73, HBA 6, HBD 1, PSA 102.16, QED 0.42
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cc[n+]([O-])cc3)cc2)CCOCC1
InChIKey: MICKPVYGVLKJJJ-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 486.98, ALogP 4.07, HBA 5, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)CCOCC1
InChIKey: NJGBTWZCSPCYQR-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 470.98, ALogP 4.83, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): O=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: SKMHBFWLUDFNFF-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 473.94, ALogP 2.84, HBA 6, HBD 1, PSA 102.65, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3ocnc3C)cc2)cn1
InChIKey: ARALQGOUUWXDFP-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 467.93, ALogP 5.04, HBA 6, HBD 1, PSA 102.16, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cc[n+]([O-])cc3)cc2)C[C@H](C)O1
InChIKey: ZSDNOIYOFIDITJ-CALCHBBNSA-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 501.99, ALogP 3.62, HBA 6, HBD 1, PSA 102.65, QED 0.31
Compound (SMILES): C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)C[C@H](C)O1
InChIKey: WCYHTZUDYMHFAV-CALCHBBNSA-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.99, ALogP 4.38, HBA 6, HBD 1, PSA 88.6, QED 0.52
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccco2)cc1
InChIKey: RVRRLRFQJJZNPP-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 438.89, ALogP 5.03, HBA 5, HBD 1, PSA 89.27, QED 0.43
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: ZKZXOEKTWBMMCP-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 459.37, ALogP 5, HBA 4, HBD 1, PSA 76.13, QED 0.53
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccoc2)cc1
InChIKey: SOQMYMUXTCADGN-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 438.89, ALogP 5.03, HBA 5, HBD 1, PSA 89.27, QED 0.43
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: YLIFIMQUTIPJHH-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 457.94, ALogP 3.6, HBA 6, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)OCCO1
InChIKey: OYKHRRRRGIJIIR-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.92, ALogP 3.99, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): O=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccoc2)cc1
InChIKey: SNKYUTXYPFEABO-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 454.89, ALogP 4.27, HBA 5, HBD 1, PSA 103.32, QED 0.27
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(Cl)c2)cc1)c1ncco1
InChIKey: XAAHWCQEWWDPPY-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 516.41, ALogP 5.73, HBA 6, HBD 1, PSA 102.16, QED 0.25
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1
InChIKey: SFQJLENSSRDSSZ-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.9, ALogP 3.52, HBA 5, HBD 1, PSA 107.25, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: CRAZDSRXAYLRJQ-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 470.86, ALogP 4.97, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(I)cc1
InChIKey: ABLZKGQSKGXCMY-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 498.73, ALogP 4.37, HBA 4, HBD 1, PSA 76.13, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3cnco3)cc2)cn1
InChIKey: WDCIZLFTWGUHNZ-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 495.99, ALogP 5.39, HBA 6, HBD 1, PSA 102.16, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2nccs2)cc1
InChIKey: PCDNWEFDIUWKPA-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 434.97, ALogP 5.13, HBA 5, HBD 1, PSA 76.13, QED 0.56
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc[n+]([O-])c2)cc1)c1ncco1
InChIKey: TVDIXCWCXMBKSU-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 497.96, ALogP 4.32, HBA 6, HBD 1, PSA 116.21, QED 0.23
Compound (SMILES): Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3ncco3)cc2)n1
InChIKey: QABNGHYOMHTRLD-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 495.99, ALogP 5.39, HBA 6, HBD 1, PSA 102.16, QED 0.34
Compound (SMILES): Cn1nncc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KOCOTXSMDJPTDH-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 432.93, ALogP 3.8, HBA 6, HBD 1, PSA 93.95, QED 0.62
Compound (SMILES): CC(C)Sc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: CNSFANGYZDOBBZ-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 446.98, ALogP 5.27, HBA 5, HBD 1, PSA 76.13, QED 0.4
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1)c1cnco1
InChIKey: BRMDCLBDVPSSRN-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.96, ALogP 5.08, HBA 6, HBD 1, PSA 102.16, QED 0.37
Compound (SMILES): Cn1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIKey: NHYASGDXJCWGTH-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 432.93, ALogP 3.8, HBA 6, HBD 1, PSA 93.95, QED 0.62
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2C(=O)c2ccccn2)cc1)c1ncco1
InChIKey: SLAZSPCAEVBNBM-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 483.5, ALogP 4.71, HBA 6, HBD 1, PSA 102.16, QED 0.38
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1)N1CCCCC1=O
InChIKey: RMFYEFGOFVDQTO-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 512.03, ALogP 5.01, HBA 5, HBD 1, PSA 96.44, QED 0.45
Compound (SMILES): CC(C)(c1ncco1)c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccncc1
InChIKey: UCBXFAUMQIPDIR-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.96, ALogP 5.08, HBA 6, HBD 1, PSA 102.16, QED 0.37
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCC2)cc1
InChIKey: ANENPIZAGBLSEU-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.91, ALogP 3.98, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ncco2)cc1
InChIKey: NNCITNBVLCUINN-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 439.88, ALogP 4.42, HBA 6, HBD 1, PSA 102.16, QED 0.45
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCCC2)cc1
InChIKey: MNBUDSSLSRYWHX-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 441.94, ALogP 4.37, HBA 5, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCCCC2)cc1
InChIKey: MDBUJNQHSGPUIA-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 455.97, ALogP 4.76, HBA 5, HBD 1, PSA 79.37, QED 0.54
Compound (SMILES): CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cc[n+]([O-])cc3)cc2)OCCO1
InChIKey: YCCXGFTWJNJVHZ-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 474.92, ALogP 3.22, HBA 6, HBD 1, PSA 108.64, QED 0.33
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccsc2)cc1
InChIKey: UIGDKAXWQJACCQ-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 454.96, ALogP 5.5, HBA 5, HBD 1, PSA 76.13, QED 0.39
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2csnn2)cc1
InChIKey: XFOJPIFYEYDKKC-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 456.94, ALogP 4.29, HBA 7, HBD 1, PSA 101.91, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: CFCVYMWGFHGGRF-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 467.93, ALogP 5.04, HBA 6, HBD 1, PSA 102.16, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccccc2)cc1
InChIKey: JWFPAIPDVHGXSU-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.91, ALogP 4.08, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccccc2)cc1
InChIKey: UQUJWSMBUSRDDO-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 416.89, ALogP 4.4, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)NCCc2ccccc2)cc1
InChIKey: UTBHUCRSQGRZTL-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.94, ALogP 4.12, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: WPFBFGFHOYCVCW-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 cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.28, ALogP 4.42, HBA 4, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): Cc1cc2cc(-c3nc4ccc(-c5nnn[nH]5)cc4nc3N(C)C(C)C)ccc2[nH]1
InChIKey: QLQJWCGAOLQUDX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight peptide as substrate incubated for 2 hrs under dark condition by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 4.11, HBA 6, HBD 2, PSA 99.27, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: DZRUCRKWBXDZRX-GFCCVEGCSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 4.12, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): CC(C)N(C)c1nc2cc(C(N)=O)ccc2nc1-c1ccc(F)cc1
InChIKey: MYVUPYMOACANDZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight peptide as substrate incubated for 2 hrs under dark condition by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 3.38, HBA 4, HBD 1, PSA 72.11, QED 0.79
Compound (SMILES): CC(C)N(C)c1nc2cc(-c3nn[nH]n3)ccc2nc1-c1ccc(F)cc1
InChIKey: HVSWQVRQWVUXHU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight peptide as substrate incubated for 2 hrs under dark condition by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 3.46, HBA 6, HBD 1, PSA 83.48, QED 0.6
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(-c3nn[nH]n3)ccc2nc1-c1ccc(F)cc1
InChIKey: ZHIKRMSSXJQPGQ-LBPRGKRZSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight peptide as substrate incubated for 2 hrs under dark condition by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 3.6, HBA 6, HBD 1, PSA 83.48, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3ccc(NS(C)(=O)=O)cc3nc2-c2ccc(OC)cc2)cc1
InChIKey: WDEXQWXXFTXGFZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant N-terminal GST-tagged human PASK kinase domain (981 to end residues) expressed in baculovirus-infected Sf9 cells using MBP as substrate incubated for 10 mins followed by ATP addition and measured after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 435.51, ALogP 4.35, HBA 6, HBD 1, PSA 90.41, QED 0.48
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: URZPEGGUMAIOJZ-KRWDZBQOSA-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 400.48, ALogP 2.69, HBA 7, HBD 0, PSA 71.81, QED 0.77
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OCC3CCCCO3)ccc1-2
InChIKey: FKTFVDHBAYCXFO-GGYWPGCISA-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 428.49, ALogP 2.21, HBA 8, HBD 0, PSA 81.04, QED 0.7
Compound (SMILES): CCCCCc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O
InChIKey: PXLDABOJDRUBRB-GOSISDBHSA-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 384.48, ALogP 2.99, HBA 6, HBD 0, PSA 62.58, QED 0.69
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(OCc3noc(C4CC4)n3)ccc1-2
InChIKey: UWACCCXIIBRQDS-QGZVFWFLSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human N-terminal epitope tagged/eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cells assessed as inhibition of decanoic acid-induced [35S]GTPgammaS binding pre-incubated for 15 mins followed by [35S]GTPgammaS addition and measured after 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.47, ALogP 2.1, HBA 10, HBD 0, PSA 110.73, QED 0.53
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OCC3CCOCC3)ccc1-2
InChIKey: NWHHOSIUJNIWBU-IBGZPJMESA-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 428.49, ALogP 2.07, HBA 8, HBD 0, PSA 81.04, QED 0.7
Compound (SMILES): CC(C)(O)CCCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: NSCFDDAIAZZOIZ-SFHVURJKSA-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 414.5, ALogP 2.35, HBA 7, HBD 1, PSA 82.81, QED 0.75
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COCC3CCOCC3)ccc1-2
InChIKey: FDBUJVHYUALRBC-FQEVSTJZSA-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 442.51, ALogP 2.2, HBA 8, HBD 0, PSA 81.04, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: KFLOTFVSWTXWOA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 344.37, ALogP 1.27, HBA 7, HBD 0, PSA 71.81, QED 0.83
Compound (SMILES): COCCCc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O
InChIKey: ZKHKSLQAUALGNN-QGZVFWFLSA-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 386.45, ALogP 1.84, HBA 7, HBD 0, PSA 71.81, QED 0.68
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(CCC3(O)CCCC3)ccc1-2
InChIKey: FXENJTMDNMCZIQ-LJQANCHMSA-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 426.51, ALogP 2.5, HBA 7, HBD 1, PSA 82.81, QED 0.76
Compound (SMILES): CCCOCCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: XTFGTMPOQSBSFP-SFHVURJKSA-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 416.47, ALogP 2.07, HBA 8, HBD 0, PSA 81.04, QED 0.58
Compound (SMILES): CC(C)OCCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: WCHQRUYPBWMRFP-SFHVURJKSA-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 416.47, ALogP 2.06, HBA 8, HBD 0, PSA 81.04, QED 0.61
Compound (SMILES): COCCCCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: KZBSTXQYMUCJLA-SFHVURJKSA-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 400.48, ALogP 2.23, HBA 7, HBD 0, PSA 71.81, QED 0.63
Compound (SMILES): CC(O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: DPDKIIHUMBDOHL-JRZJBTRGSA-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 386.45, ALogP 1.57, HBA 7, HBD 1, PSA 82.81, QED 0.81
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COCC3CCCC3)ccc1-2
InChIKey: WKKMOSLPKTZYHE-FQEVSTJZSA-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 426.51, ALogP 2.97, HBA 7, HBD 0, PSA 71.81, QED 0.68
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(CCCNc3ccccc3)ccc1-2
InChIKey: LCNCDLIVLWJDTQ-QFIPXVFZSA-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 447.54, ALogP 3.31, HBA 7, HBD 1, PSA 74.61, QED 0.53
Compound (SMILES): CC(O)CCCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: RUKXQQIDEBYETE-PKHIMPSTSA-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 400.48, ALogP 1.96, HBA 7, HBD 1, PSA 82.81, QED 0.77
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: IRBAWVGZNJIROV-SFHVURJKSA-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 378.43, ALogP 2.02, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(CCC3CC3)ccc1-2
InChIKey: CGLMQSKTQZSXCH-SFHVURJKSA-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 382.46, ALogP 2.6, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): CCC(C)(C)CNc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: BGXQHNQYMRFIGL-SFHVURJKSA-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 413.52, ALogP 3.11, HBA 7, HBD 1, PSA 74.61, QED 0.75
Compound (SMILES): COCCOCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: XVEMVXXDOOBYHB-IBGZPJMESA-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 426.47, ALogP 1.28, HBA 8, HBD 0, PSA 81.04, QED 0.49
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2
InChIKey: YHSONAVIPVCZDX-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 2.72, HBA 7, HBD 1, PSA 74.61, QED 0.61
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(COC3CCCC3)ccc1-2
InChIKey: YJRYAOMRRMQDAV-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 412.49, ALogP 2.72, HBA 7, HBD 0, PSA 71.81, QED 0.73
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: IRBAWVGZNJIROV-GOSISDBHSA-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 378.43, ALogP 2.02, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): CC(C)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: DOHKQKMAJBATQH-SFHVURJKSA-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 2.27, HBA 6, HBD 0, PSA 62.58, QED 0.76
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(CCC3CC3)ccc1-2
InChIKey: CGLMQSKTQZSXCH-GOSISDBHSA-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 382.46, ALogP 2.6, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(COC3CCCC3)ccc1-2
InChIKey: YJRYAOMRRMQDAV-LJQANCHMSA-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 412.49, ALogP 2.72, HBA 7, HBD 0, PSA 71.81, QED 0.73
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(CCC(O)c3cccnc3)ccc1-2
InChIKey: DKAOVRWVJAWHND-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 449.51, ALogP 2.32, HBA 8, HBD 1, PSA 95.7, QED 0.59
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)n1
InChIKey: UHBUWVOGMJVWLO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 1.93, HBA 8, HBD 1, PSA 106.9, QED 0.52
Compound (SMILES): Cn1ncc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc21
InChIKey: OQQXWEMKBUBLPX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 2.23, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ccnn4C)c3[nH]2)ccc1F
InChIKey: BQWVTKPCISMTTI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 2.24, HBA 6, HBD 1, PSA 77.21, QED 0.62
Compound (SMILES): Cn1ccc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)n1
InChIKey: RIKOMENGFKMLDR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 345.37, ALogP 1.98, HBA 7, HBD 1, PSA 85.8, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5n[nH]cc5C)c4[nH]3)ccc21
InChIKey: SXJMRAFZUXRZER-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 2, PSA 96.66, QED 0.52