lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(N2CCC2)c1
InChIKey: QESHNZBJCSJXHC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.54, ALogP 5.5, HBA 5, HBD 1, PSA 66.32, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(N2CCCC2)c1
InChIKey: MWKAFMGLLZSPHJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.56, ALogP 5.89, HBA 5, HBD 1, PSA 66.32, QED 0.35
Compound (SMILES): Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: XBGGERTXBDEQIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.46, ALogP 2.3, HBA 9, HBD 2, PSA 122.98, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccnc1
InChIKey: OVMBAIROGFJDTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457.5, ALogP 3.1, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21
InChIKey: CAAMXUUCNDCFFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.5, ALogP 2.97, HBA 9, HBD 2, PSA 110.09, QED 0.51
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21
InChIKey: XEGNSLLNQAWKBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 450.53, ALogP 3.45, HBA 9, HBD 2, PSA 110.09, QED 0.48
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: MCIPSMFHIWYOIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.49, ALogP 3.78, HBA 4, HBD 4, PSA 106.05, QED 0.5
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIKey: BXCQIDVVQQYTNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.51, ALogP 4.19, HBA 4, HBD 3, PSA 97.26, QED 0.53
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc(CN)cc3)c2)cc1
InChIKey: SFLBZARATFKMJY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 399.45, ALogP 3.59, HBA 4, HBD 4, PSA 120.04, QED 0.51
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)c(Cl)c3)c2)cc1
InChIKey: XXLBWBWONGRALC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.95, ALogP 4.85, HBA 4, HBD 3, PSA 97.26, QED 0.47
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCN(C)CC4)c3)cc12
InChIKey: QNTFZQLJODAFJB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 391.47, ALogP 2.8, HBA 4, HBD 1, PSA 65.64, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)c2cccc(COc3ccc4[nH]c(=O)cc(C)c4c3)c2)CC1
InChIKey: LSUGDVACUFKHFV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 405.5, ALogP 3.19, HBA 4, HBD 1, PSA 65.64, QED 0.71
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCN(CCO)CC4)c3)cc12
InChIKey: IIKIUXHQFRRNPC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.5, ALogP 2.17, HBA 5, HBD 2, PSA 85.87, QED 0.64
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCC(=O)CC4)c3)cc12
InChIKey: XUMIPJIUZHIYFQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 390.44, ALogP 3.22, HBA 4, HBD 1, PSA 79.47, QED 0.74
Compound (SMILES): CC(=O)NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: FIAGELNNSOFVJH-BTYIYWSLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 425.79, ALogP 6.13, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): N#Cc1ccc(C(=O)NCC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1
InChIKey: ZCIDLTUTIPFKDX-SIBVEZHUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 512.87, ALogP 7.3, HBA 3, HBD 1, PSA 56.13, QED 0.38
Compound (SMILES): CN1CCCN(c2nc(-c3ccnc(N)c3)cnc2N)CC1
InChIKey: PAGXROYDZQJRNY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 299.38, ALogP 0.84, HBA 7, HBD 2, PSA 97.19, QED 0.85
Compound (SMILES): CN1CCCN(c2nc(-c3cc[nH]n3)cnc2N)CC1
InChIKey: AHHGBHXZBKHKCK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 273.34, ALogP 0.59, HBA 6, HBD 2, PSA 86.96, QED 0.83
Compound (SMILES): CN1CCCN(c2nc(-c3ccnc4[nH]ccc34)cnc2N)CC1
InChIKey: JNXPYFVLECQWNY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 323.4, ALogP 1.74, HBA 6, HBD 2, PSA 86.96, QED 0.75
Compound (SMILES): CN1CCCN(c2nc(-c3cccc4[nH]ncc34)cnc2N)CC1
InChIKey: BHEMXFWEUYIYGK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.4, ALogP 1.74, HBA 6, HBD 2, PSA 86.96, QED 0.75
Compound (SMILES): CN1CCCN(c2nc(-c3ccc4[nH]ncc4c3)cnc2N)CC1
InChIKey: TWASMYADNTXMED-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 323.4, ALogP 1.74, HBA 6, HBD 2, PSA 86.96, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cccs3)cnc2N)cc1
InChIKey: GDXHCLHAOZPUHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 295.37, ALogP 3.16, HBA 4, HBD 2, PSA 82, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cncs3)cnc2N)cc1
InChIKey: HGMVUXSPTVKSBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 296.36, ALogP 2.55, HBA 5, HBD 2, PSA 94.89, QED 0.78
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: WFGFPCQTDIRWHS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.82, ALogP 4.83, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(NCc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: IIXZWILRBFHZPU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.85, ALogP 4.7, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(O)Cc1sc(NCCc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: UUAPATINNIWSHL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 372.88, ALogP 4.75, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=C(O)Cc1sc(NC(=O)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: OWYDPFUNZMCXCQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 372.83, ALogP 4.34, HBA 4, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(CSc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: ZBOIMDMDEHZBPR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 375.9, ALogP 5.38, HBA 4, HBD 1, PSA 50.19, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3nc(C(c4ccc(F)cc4)c4ccc(F)cc4)sc3CC(=O)O)ccn2)CC1
InChIKey: WEMDMVHBYVEMGI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.62, ALogP 4.96, HBA 6, HBD 1, PSA 86.63, QED 0.35
Compound (SMILES): Nc1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cn1
InChIKey: BXTPYMOEOBNFOK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.47, ALogP 4.87, HBA 5, HBD 2, PSA 89.1, QED 0.45
Compound (SMILES): Cc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cnc1N
InChIKey: PCTOWFWGKDMSLV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.5, ALogP 5.18, HBA 5, HBD 2, PSA 89.1, QED 0.42
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cncc(F)c1
InChIKey: GHHNUFRNCZSEBK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.45, ALogP 5.43, HBA 4, HBD 1, PSA 63.08, QED 0.43
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCCC2)CC1
InChIKey: CZOIIHSTWAZOKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.39, ALogP 4.36, HBA 4, HBD 1, PSA 60.82, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccs1
InChIKey: FWYXLDROMMGZKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 462.54, ALogP 3.77, HBA 9, HBD 2, PSA 110.09, QED 0.46
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccnc(C)c4)cc3)nc21
InChIKey: IPVLXKJQJCLTKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.51, ALogP 3.09, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(N(C)C)cc4)cc3)nc21
InChIKey: XPMHSWIMONQOGG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.6, ALogP 4.02, HBA 9, HBD 2, PSA 113.33, QED 0.41
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21
InChIKey: KLBQEMTZKYSAER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 488.55, ALogP 3.44, HBA 9, HBD 3, PSA 130.32, QED 0.38
Compound (SMILES): COC(CC(C)C)c1ccc2ccc(-c3ccc(C(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)c(P(=O)(O)O)c2n1
InChIKey: QMJPTLBHDYKKJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 812.75, ALogP 8.44, HBA 7, HBD 4, PSA 167.89, QED 0.08
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: IQYFRRLUZSIOTL-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 663.68, ALogP 3.21, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)cc3)c2)cc1
InChIKey: RZNZSTXLRMIFPT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.52, ALogP 3.42, HBA 4, HBD 4, PSA 116.56, QED 0.43
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)c(Cl)c3)c2)cc1
InChIKey: DXAVMMHZLHOUCW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 479.97, ALogP 4.07, HBA 4, HBD 4, PSA 116.56, QED 0.39
Compound (SMILES): NC(=O)c1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: SCIFUGGHOXNSJC-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.51, ALogP 3.01, HBA 4, HBD 5, PSA 125.35, QED 0.4
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCC(C(=O)O)CC4)c3)cc12
InChIKey: QQENEVLGZDMOPC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.47, ALogP 3.35, HBA 4, HBD 2, PSA 99.7, QED 0.66
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc12
InChIKey: ABWJCBCLQVQYDU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 392.46, ALogP 3.01, HBA 4, HBD 2, PSA 82.63, QED 0.72
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCCCC4)c3)cc12
InChIKey: VDXJOKVRFSZJGB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 376.46, ALogP 4.04, HBA 3, HBD 1, PSA 62.4, QED 0.75
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCC(C)CC4)c3)cc12
InChIKey: YWDSBJTXXAHGQP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 390.48, ALogP 4.29, HBA 3, HBD 1, PSA 62.4, QED 0.72
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCOCC4)c3)cc12
InChIKey: LDMSKSONKNIPTC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 378.43, ALogP 2.89, HBA 4, HBD 1, PSA 71.63, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: LAYRJSCDMHXVHX-DFBJGRDBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 538.95, ALogP 7.16, HBA 4, HBD 0, PSA 36.02, QED 0.41
Compound (SMILES): Clc1ccc(N2C[C@H](CN3CCNCC3)CC[C@H]2c2ccc(Cl)cc2Cl)cc1
InChIKey: SLLNLWVFUSGGBR-AOMKIAJQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.83, ALogP 5.51, HBA 3, HBD 1, PSA 18.51, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: BICGDHPZYSFRLM-SBUREZEXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.92, ALogP 5.18, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: XQPAWPWKIALBKU-BVZFJXPGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 542.96, ALogP 5.71, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): CN1CCCN(c2nc(-c3ccc4cn[nH]c4c3)cnc2N)CC1
InChIKey: QEVGEJWKBFYWNV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 1.74, HBA 6, HBD 2, PSA 86.96, QED 0.75
Compound (SMILES): CNc1ncc(-c2ccncc2)nc1N1CCCN(C)CC1
InChIKey: SROAKNMXBSZKON-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.39, ALogP 1.72, HBA 6, HBD 1, PSA 57.18, QED 0.93
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2N(C)C)CC1
InChIKey: QFNOZIPFBRWECY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.42, ALogP 1.75, HBA 6, HBD 0, PSA 48.39, QED 0.86
Compound (SMILES): CCN(CC)c1ncc(-c2ccncc2)nc1N1CCCN(C)CC1
InChIKey: AQRAVDVDFJHENA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 340.48, ALogP 2.53, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2NCCO)CC1
InChIKey: QQNMOYJOWGKMCM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 328.42, ALogP 1.08, HBA 7, HBD 2, PSA 77.41, QED 0.85
Compound (SMILES): COCCNc1ncc(-c2ccncc2)nc1N1CCCN(C)CC1
InChIKey: AKJIQQSUVUVADO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 342.45, ALogP 1.74, HBA 7, HBD 1, PSA 66.41, QED 0.8
Compound (SMILES): COCCOc1cccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)c1
InChIKey: WIJGRSUJTVWSLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.42, ALogP 3.12, HBA 5, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): O=C(O)Cc1sc(CS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIKey: JQJIHTZBNKHNKC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.35, ALogP 4.72, HBA 5, HBD 1, PSA 84.33, QED 0.6
Compound (SMILES): O=C(O)Cc1sc(COc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIKey: MYIQJEVYQYVXCY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.28, ALogP 5.32, HBA 4, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): O=C(O)Cc1sc(C2COc3ccccc3O2)nc1-c1ccc(Cl)cc1
InChIKey: IOKCJOKRZSAZTN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.84, ALogP 4.6, HBA 5, HBD 1, PSA 68.65, QED 0.71
Compound (SMILES): O=C(O)Cc1sc(Nc2cccc3ccccc23)nc1-c1ccc(Cl)cc1
InChIKey: QRTAKFRKYVELKR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 394.88, ALogP 5.99, HBA 4, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): O=C(O)Cc1sc(Cc2cccc3ccccc23)nc1-c1ccc(Cl)cc1
InChIKey: ITDGDPANJQEAKP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.9, ALogP 5.83, HBA 3, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): O=C1NC2CNCCN2c2ccccc21
InChIKey: ZBZSDZXMFOCFTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 203.25, ALogP 0.17, HBA 3, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): Cc1cccc2c1C(=O)NC1CNCCN21
InChIKey: RGCZEETYNQZRTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=O)NC1CNCCN21
InChIKey: SSFYXMCWGRBLJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)N1CCNCC1NC2=O
InChIKey: NJFUCAPBXYJVNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1cccc2c1N1CCNCC1NC2=O
InChIKey: RDKUQQKQJMPPCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 4197 nM (pChEMBL 5.380000114440918)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): O=C1NC2CNCCN2c2cccc(Cl)c21
InChIKey: HVGOEFOHXQIZBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc21
InChIKey: RLHVVFZFOUAZRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 487.52, ALogP 2.49, HBA 9, HBD 3, PSA 153.18, QED 0.37
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc21
InChIKey: ITXYPAQDIOJYSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 501.55, ALogP 3.05, HBA 9, HBD 3, PSA 153.18, QED 0.36
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)cc4)cc3)nc21
InChIKey: QWRBSSZTFVEFQM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 543.63, ALogP 3.79, HBA 10, HBD 2, PSA 122.56, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(Cn2cccn2)cc1C(=O)NCc1ccc2ccccc2c1
InChIKey: PHRWNJZNMCODSA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 413.48, ALogP 4.03, HBA 4, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1cccc2ccccc12
InChIKey: SUQUIWQFSXZDOM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.51, ALogP 5.37, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1ccccc1
InChIKey: LCYAQTLRAKBEIB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.45, ALogP 4.21, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCCC4)c3)cc12
InChIKey: PGEHSPSEYJVHIZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.43, ALogP 3.65, HBA 3, HBD 1, PSA 62.4, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2cccc(COc3ccc4[nH]c(=O)ccc4c3)c2)CC1
InChIKey: XBVZSEJOFIGPTG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by fluorescence microplate reader
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 377.44, ALogP 2.49, HBA 4, HBD 1, PSA 65.64, QED 0.76
Compound (SMILES): CC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: MFXAMPGHPZUHRQ-UUOWRZLLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 480.87, ALogP 5.77, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CC(C)(C)CC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: WHGWQZZKOMMVQS-FNZWTVRRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.98, ALogP 7.18, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): CC(C)(C)CCN1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: HAXRXMINOCSQGA-IDISGSTGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 522.99, ALogP 7.66, HBA 3, HBD 0, PSA 9.72, QED 0.39
Compound (SMILES): CC(C)CNC(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: VTFVYBYNSPOXNS-VFNWGFHPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 439.81, ALogP 6.38, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): COCCN(C)c1ncc(-c2ccncc2)nc1N1CCCN(C)CC1
InChIKey: IXPHAKRKIKXIRR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.47, ALogP 1.76, HBA 7, HBD 0, PSA 57.62, QED 0.78
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: IWZVONVJJGAFAZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 338.46, ALogP 2.28, HBA 6, HBD 0, PSA 48.39, QED 0.86
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2N2CCCCC2)CC1
InChIKey: WDLCISHIIHRLLT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 352.49, ALogP 2.67, HBA 6, HBD 0, PSA 48.39, QED 0.85
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2N2CCOCC2)CC1
InChIKey: HUUBWXIFFXIWKF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.46, ALogP 1.52, HBA 7, HBD 0, PSA 57.62, QED 0.83
Compound (SMILES): c1cc(-c2cnc(N3CCCC3)c(N3CCCNCC3)n2)ccn1
InChIKey: ZGBVRRJEKGMKMJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 324.43, ALogP 1.94, HBA 6, HBD 1, PSA 57.18, QED 0.93
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)ccc1O
InChIKey: MGGHBVJICDPMQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.36, ALogP 2.81, HBA 5, HBD 3, PSA 111.46, QED 0.68
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCCO4)cnc2N)cc1
InChIKey: KZIAPYGEPOIFQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 347.37, ALogP 2.87, HBA 5, HBD 2, PSA 100.46, QED 0.76
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(Oc3ccccc3)cc2)nc1-c1ccc(Cl)cc1
InChIKey: ISRQTYUCKOQIQL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 421.91, ALogP 6.55, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(CC(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: WFCYKDYHKUFRLH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 433.96, ALogP 6.47, HBA 3, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(C(Cc2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: SGEBFVPESSRQLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 433.96, ALogP 6.47, HBA 3, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): O=C1NC2CNCCN2c2ccc(Cl)cc21
InChIKey: CWJOBEOKOYQOQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CNCCN2c2cccc(C(F)(F)F)c21
InChIKey: CPBBZDMJHAFAHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 271.24, ALogP 1.18, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C1NC2CNCCN2c2c(Cl)cccc21
InChIKey: JWBQIOLFSHCCDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CCNCCN2c2ccccc21
InChIKey: OCAKADOGXISKBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 217.27, ALogP 0.56, HBA 3, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): Cc1cccc2c1C(=O)NC1CCNCCN21
InChIKey: IDTOIAGIXRXDMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CCNCCN2c2cccc(Cl)c21
InChIKey: HWBGCKUNZQBLGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 251.72, ALogP 1.21, HBA 3, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)N1CCNCCC1NC2=O
InChIKey: ZNXTUFJZAOLJDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CC(C)C(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: VBAWDRHGTRISOC-XPZSDMQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 651.82, ALogP 4.31, HBA 11, HBD 5, PSA 155.04, QED 0.13
Compound (SMILES): CCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: CIMXZVURQFXWNX-MLVZTVGHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 651.82, ALogP 4.45, HBA 11, HBD 5, PSA 155.04, QED 0.12
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1
InChIKey: MOWBUOOHZBNNQZ-SONRMIBWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.46, ALogP 0.51, HBA 8, HBD 4, PSA 139.18, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1
InChIKey: ZXGQCEYIWIQYRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 515.58, ALogP 3.14, HBA 9, HBD 3, PSA 139.19, QED 0.34
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc21
InChIKey: URYMFNIQUUIFIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 515.58, ALogP 3.09, HBA 9, HBD 2, PSA 130.4, QED 0.4
Compound (SMILES): CCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1
InChIKey: QRYDPOHAXNITJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 543.63, ALogP 3.92, HBA 9, HBD 3, PSA 139.19, QED 0.27
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc21
InChIKey: JDTLYBGUQBBSSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.65, ALogP 2.68, HBA 10, HBD 3, PSA 142.43, QED 0.28
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCc5ccccn5)cc4)cc3)nc21
InChIKey: XAANLSVGMMQAAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 592.66, ALogP 3.76, HBA 10, HBD 3, PSA 152.08, QED 0.23
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN5CCN(C)CC5)cc4)cc3)nc21
InChIKey: PRNOUMSQOOBTIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 613.73, ALogP 2.37, HBA 11, HBD 3, PSA 145.67, QED 0.26
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCCN(C)C)cc4)cc3)nc21
InChIKey: FUDRVRQHDVLJRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by fluorescence polarization format assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 572.67, ALogP 3.07, HBA 10, HBD 3, PSA 142.43, QED 0.24
Compound (SMILES): Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1N1CC(=O)NS1(=O)=O
InChIKey: YLNOMGVKHWICPM-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.61, ALogP 2.31, HBA 6, HBD 3, PSA 141.33, QED 0.34
Compound (SMILES): O=C1C[C@@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)N1
InChIKey: WPUFGGKRENZYJA-UNMCSNQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 521.6, ALogP 4.6, HBA 7, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)C2=N[C@H](CCOc3ccccc3S(C)(=O)=O)CN2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: KKLWOJSLYYMENS-WQYTUBPHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 692.81, ALogP 2.16, HBA 10, HBD 3, PSA 177.17, QED 0.26
Compound (SMILES): CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: ONYZBXNUJWRHLM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.48, ALogP 4.77, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CCC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: BUWAGMJUQPCWLH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.51, ALogP 5.16, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CCCC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: BWFKJMIVJDOCKH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 431.53, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: HSHFSMZZWDOMPK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.56, ALogP 5.8, HBA 3, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: VUOTYLYHWXXTFU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Noncompetitive inhibition of autotaxin-mediated FS3 hydrolysis by Michaelis-Menten analysis for enzyme-substrate complex
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 438.51, ALogP 3.12, HBA 7, HBD 2, PSA 114.18, QED 0.45