lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(I)cc2)cc1
InChIKey: FANYYHBDUSJLDY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.42, ALogP 7.04, HBA 2, HBD 0, PSA 17.82, QED 0.26
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: QJSWWNTZMNLEOC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 436.52, ALogP 7.45, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(C#N)cc2)cc1
InChIKey: MMESXUQWMOMUPK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.53, ALogP 6.31, HBA 3, HBD 0, PSA 41.61, QED 0.39
Compound (SMILES): Cc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1
InChIKey: HDWYBAQHWGYPLM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.55, ALogP 6.74, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): COc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1
InChIKey: NWTAYISFBMAJCR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.55, ALogP 6.44, HBA 3, HBD 0, PSA 27.05, QED 0.36
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(C(C)C)cc2)cc1
InChIKey: VRKPPYREGYAYQJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 410.61, ALogP 7.56, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)cc1
InChIKey: LDVHAMXWJILUCY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.63, ALogP 7.73, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): COC(=O)c1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1
InChIKey: KCAQRSYEOOYLPK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 6.22, HBA 4, HBD 0, PSA 44.12, QED 0.33
Compound (SMILES): Cc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2ccccc21
InChIKey: GWOAWJZWPLDIJD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.55, ALogP 6.74, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2F)cc1
InChIKey: JSFZAGDMYIABOV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 386.51, ALogP 6.57, HBA 2, HBD 0, PSA 17.82, QED 0.37
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2C#N)cc1
InChIKey: ZXNCUZQPGOWGTK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 393.53, ALogP 6.31, HBA 3, HBD 0, PSA 41.61, QED 0.39
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2O)cc1
InChIKey: MQAVCVGDMLXZFA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.52, ALogP 6.14, HBA 3, HBD 1, PSA 38.05, QED 0.43
Compound (SMILES): CC(=O)Oc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2ccccc21
InChIKey: AIHJGPRVDUEPDV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.56, ALogP 6.36, HBA 4, HBD 0, PSA 44.12, QED 0.26
Compound (SMILES): COc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2ccccc21
InChIKey: USFNEGFNDJYVSU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.55, ALogP 6.44, HBA 3, HBD 0, PSA 27.05, QED 0.36
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: PGOCWLNPXOCJJW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.52, ALogP 7.45, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2cccc(F)c2)cc1
InChIKey: LHAHOENNEUITBU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.51, ALogP 6.57, HBA 2, HBD 0, PSA 17.82, QED 0.37
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)cc1
InChIKey: BAZPTYJTVHVOCZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.41, ALogP 7.74, HBA 2, HBD 0, PSA 17.82, QED 0.3
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2c(Cl)cccc2Cl)cc1
InChIKey: YFDCPQXLSIJNFD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 437.41, ALogP 7.74, HBA 2, HBD 0, PSA 17.82, QED 0.3
Compound (SMILES): CCOc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1OCC
InChIKey: ZNZGLMGOPKXKKJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 7.23, HBA 4, HBD 0, PSA 36.28, QED 0.25
Compound (SMILES): COc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)c(OC)c1OC
InChIKey: GJPXMMMPOSRWJK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 458.6, ALogP 6.46, HBA 5, HBD 0, PSA 45.51, QED 0.29
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccn2)cc1
InChIKey: FKUJKWPWNIKWQV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.51, ALogP 5.83, HBA 3, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2cccnc2)cc1
InChIKey: NCKDOAKWRLMFOI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.51, ALogP 5.83, HBA 3, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccncc2)cc1
InChIKey: SJMXTLCSHCXWMT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 369.51, ALogP 5.83, HBA 3, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc3ccccc3n2)cc1
InChIKey: JMWNWOSYPNBCHG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.57, ALogP 6.98, HBA 3, HBD 0, PSA 30.71, QED 0.3
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2C(=O)c2ccccc2Cl)cc1
InChIKey: QOHYOLPVLRRSEG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.95, ALogP 6.73, HBA 3, HBD 0, PSA 34.89, QED 0.36
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2C(=O)c2ccccc2)cc1
InChIKey: PFJPKUOBGDVBIF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.51, ALogP 6.08, HBA 3, HBD 0, PSA 34.89, QED 0.42
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2C(=O)c2cccc(Cl)c2)cc1
InChIKey: SGHNUKOSKYHHPV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.95, ALogP 6.73, HBA 3, HBD 0, PSA 34.89, QED 0.36
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)n1c(C(C)c2ccc(CC(C)C)cc2)nc2ccccc21
InChIKey: OSVXOBHSYHGQNV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.54, ALogP 6, HBA 5, HBD 0, PSA 61.19, QED 0.27
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(-c2nnn[nH]2)c(F)cc1F
InChIKey: PISJIJQNLKMIQY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.43, ALogP 3.64, HBA 6, HBD 1, PSA 93.23, QED 0.62
Compound (SMILES): CCC(=O)N(Cc1ccc2c(c1)OCO2)c1cccc(-c2nnn[nH]2)c1
InChIKey: GORHUZRBGXPWAD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.37, ALogP 2.54, HBA 6, HBD 1, PSA 93.23, QED 0.76
Compound (SMILES): CCC(=O)N(Cc1ccc2ccccc2n1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: FKRRXMRCOLITJW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 376.39, ALogP 3.5, HBA 5, HBD 1, PSA 87.66, QED 0.58
Compound (SMILES): CCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cccc(-c2nnn[nH]2)c1
InChIKey: WJFKRAOJYCBSGB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.39, ALogP 2.58, HBA 6, HBD 1, PSA 93.23, QED 0.75
Compound (SMILES): CCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cccc(-c2nnn[nH]2)c1
InChIKey: QCQLPXPTQFNNST-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.42, ALogP 2.97, HBA 6, HBD 1, PSA 93.23, QED 0.71
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cccc(-c2nnn[nH]2)c1
InChIKey: OHJRRLRVZSBFGS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.45, ALogP 3.36, HBA 6, HBD 1, PSA 93.23, QED 0.66
Compound (SMILES): CCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(-c2nnn[nH]2)ccc1F
InChIKey: HYVDOCLQRXISCM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.38, ALogP 2.72, HBA 6, HBD 1, PSA 93.23, QED 0.73
Compound (SMILES): CC(C)CC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(-c2nnn[nH]2)ccc1F
InChIKey: GWHXFBFDFKAYAV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 411.44, ALogP 3.36, HBA 6, HBD 1, PSA 93.23, QED 0.67
Compound (SMILES): CCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(-c2nnn[nH]2)ccc1F
InChIKey: TXDHQDYBYWECCI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 397.41, ALogP 3.11, HBA 6, HBD 1, PSA 93.23, QED 0.69
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: IMXWHSQEAKBLFF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.44, ALogP 3.5, HBA 6, HBD 1, PSA 93.23, QED 0.64
Compound (SMILES): CCC(=O)N(Cc1cccc(C(F)(F)F)c1)c1cccc(-c2nnn[nH]2)c1
InChIKey: WXCYUCDZYGCZKX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 375.35, ALogP 3.83, HBA 4, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: RDDJIRJLHGHBFB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.35, ALogP 3.83, HBA 4, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: WZEGCAWKLRVSGX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 393.34, ALogP 3.97, HBA 4, HBD 1, PSA 74.77, QED 0.67
Compound (SMILES): CCCCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: FMGHQGPKEYNZBW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 421.4, ALogP 4.75, HBA 4, HBD 1, PSA 74.77, QED 0.56
Compound (SMILES): CCCCC(=O)N(Cc1cccc(OC(F)(F)F)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: UAHVGQVTFGOJQH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 437.4, ALogP 4.63, HBA 5, HBD 1, PSA 84, QED 0.52
Compound (SMILES): CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: XQIZEBWLPMOVGN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 409.34, ALogP 3.85, HBA 5, HBD 1, PSA 84, QED 0.63
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: LNAWXIMKZTUGJB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 437.4, ALogP 4.63, HBA 5, HBD 1, PSA 84, QED 0.52
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(-c2nnn[nH]2)c1
InChIKey: FFFIIHASYUWNJI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.85, ALogP 5.14, HBA 5, HBD 1, PSA 84, QED 0.51
Compound (SMILES): CCC(=O)N(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: VTTZPOYNOGELGS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 457.41, ALogP 3.24, HBA 6, HBD 1, PSA 108.91, QED 0.57
Compound (SMILES): CCC(=O)N(Cc1cccc(O)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: JLUIVGKIAQQYKX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.35, ALogP 2.65, HBA 5, HBD 2, PSA 95, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: UCSHUAXBZHSMGY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 341.35, ALogP 2.65, HBA 5, HBD 2, PSA 95, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: RIOFPCJVGBVDRQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.45, ALogP 2.21, HBA 6, HBD 1, PSA 108.91, QED 0.7
Compound (SMILES): CCC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: SQBUZPFUGWFLLW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 403.44, ALogP 2.35, HBA 6, HBD 1, PSA 108.91, QED 0.68
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: SUQAFIXJGXICDH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 417.47, ALogP 2.6, HBA 6, HBD 1, PSA 108.91, QED 0.66
Compound (SMILES): CC(C)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: SILQXRSMAJOSCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 431.49, ALogP 2.99, HBA 6, HBD 1, PSA 108.91, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)C2CCCC2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: NERZSSGUGILTQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 443.5, ALogP 3.13, HBA 6, HBD 1, PSA 108.91, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)c2ccccc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: QDHVAUZQKYYLTO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 451.48, ALogP 3.26, HBA 6, HBD 1, PSA 108.91, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: HMMHQAOGZUYNNS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.51, ALogP 3.19, HBA 6, HBD 1, PSA 108.91, QED 0.45
Compound (SMILES): Cc1ccc(CCC(=O)N(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: HMRPASYLFPXEMA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 493.56, ALogP 3.88, HBA 6, HBD 1, PSA 108.91, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)C2CCOCC2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: ZYKRPULULGFOKH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 459.5, ALogP 2.37, HBA 7, HBD 1, PSA 118.14, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)c2cccnc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: LTTOZLUOVMKTQU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.47, ALogP 2.65, HBA 7, HBD 1, PSA 121.8, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)c2ccncc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: MIBDWBFEAGIUIE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.47, ALogP 2.65, HBA 7, HBD 1, PSA 121.8, QED 0.48
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cccc(CC(=O)O)c1
InChIKey: CATJJULLKBWVKQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 383.44, ALogP 3.81, HBA 4, HBD 1, PSA 76.07, QED 0.75
Compound (SMILES): CCCCC(=O)N(Cc1cccc(OC)c1)c1cccc(C(=O)O)c1
InChIKey: HHUULJUDLVFWPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.41, ALogP 4.12, HBA 3, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): CN(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZXKXHXSLZMVQOJ-VFCNAFPZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.9, ALogP 3.06, HBA 4, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): CC1CCN(c2c(Cl)cc(Cl)cc2Cl)S(=O)(=O)N1CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: KDBJXWWCAJDIQK-NTLXPZEQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.94, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): CC1CN(CC(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: WMNWSFCMPBLVPL-NTLXPZEQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.94, ALogP 3.45, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): C=C1CN(CC(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: WHPQORAGNCWNKF-CTHNYNLVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 561.92, ALogP 3.37, HBA 4, HBD 2, PSA 112.81, QED 0.54
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CC4(CC4)CN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: XRPJXKCLRDTXEV-IGLPKXHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 575.95, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): CC1(C)CN(CC(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: OFKAREBCSRAMPJ-IGLPKXHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 577.96, ALogP 3.84, HBA 4, HBD 2, PSA 112.81, QED 0.55
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: IOOJBEGGDOHLMT-VFCNAFPZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 535.88, ALogP 2.81, HBA 4, HBD 2, PSA 112.81, QED 0.6
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: HUZDSKQBMBUYIL-CTHNYNLVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.94, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: LZIPVWJWTGYZSZ-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.91, ALogP 3.2, HBA 4, HBD 2, PSA 112.81, QED 0.59
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCCN(c4ccc(F)cc4)S1(=O)=O)C(C3)C2
InChIKey: IYLBQFGHHLIWRY-DGGGUHOJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 464.56, ALogP 1.38, HBA 4, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)CN1CCCN(c4c(F)cc(F)cc4F)S1(=O)=O)C(C3)C2
InChIKey: FSDWGADVUJNNKE-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells using cortisone as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.54, ALogP 1.66, HBA 4, HBD 2, PSA 112.81, QED 0.64
Compound (SMILES): CC(=O)SCCC(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PGJQQPKQOLUVLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 385.53, ALogP 3.7, HBA 5, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): O=C(CCS)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IVYWWAJPFURBOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 343.5, ALogP 3.35, HBA 4, HBD 3, PSA 54.02, QED 0.53
Compound (SMILES): CC(=O)SCCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ODNHORRQJLFLLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 399.56, ALogP 4.09, HBA 5, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): O=C(CCS)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SZVUDZPZHZYKKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 357.52, ALogP 3.74, HBA 4, HBD 3, PSA 54.02, QED 0.5
Compound (SMILES): CC(=O)SCCC(=O)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: DBUIIUVPFUGTNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.06, ALogP 5.53, HBA 5, HBD 2, PSA 71.09, QED 0.43
Compound (SMILES): O=C(CCS)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: KNYZLSNPSSAHIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured every 3 mins by Ellman's assay
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 420.02, ALogP 5.18, HBA 4, HBD 3, PSA 54.02, QED 0.37
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: NFVFEGNKXDEQPE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.52, ALogP 4.76, HBA 3, HBD 2, PSA 57.41, QED 0.52
Compound (SMILES): CNC1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: JVVOHDBHFSMSNA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 350.49, ALogP 4.42, HBA 3, HBD 3, PSA 66.2, QED 0.48
Compound (SMILES): CCNC1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: UTTUELHWYPRNHJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.52, ALogP 5.21, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: KWGNEMHDJWLIGQ-JPWYFDBFSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.53, ALogP 5.25, HBA 3, HBD 3, PSA 54.91, QED 0.44
Compound (SMILES): CN(C)[C@H]1CC[C@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: KWGNEMHDJWLIGQ-SWQINVOKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 366.53, ALogP 5.25, HBA 3, HBD 3, PSA 54.91, QED 0.44
Compound (SMILES): CN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: PIAOYGXDXCCGEO-KAECKJJSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CN[C@H]1CC[C@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: PIAOYGXDXCCGEO-SKKCDYJJSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CCN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: IKMZLQWBQYJRNA-KBGJBQQCSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CCN[C@H]1CC[C@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: IKMZLQWBQYJRNA-ZGTDKVADSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CN[C@H]1CCC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-DFQHDRSWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CNC1CCCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CN[C@H]1CCC[C@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-IODNYQNNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CCN[C@H]1CCC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: MRZYSDFMLQKBFH-LIOBNPLQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CCN[C@H]1CCC[C@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: MRZYSDFMLQKBFH-YYLIZZNMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CCCCCCCCC[C@H]1C[C@@H](O)[C@H](O)/C=C/[C@H](O)CC(=O)O1
InChIKey: VKFBQLMPTJTKBZ-ISHVXOLWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma expressed in CHO cells cotransfected with pGL3-PPRE3-TK-luc reporter assessed as beta-galactosidase activity at after 24 hrs by luciferase based transactivation assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 328.45, ALogP 2.47, HBA 5, HBD 3, PSA 86.99, QED 0.36
Compound (SMILES): CCCCCCCCC[C@H]1CC[C@H](O)/C=C/[C@H](O)CC(=O)O1
InChIKey: XPIVIEHYRXZHSQ-SRXSTOJXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma expressed in CHO cells cotransfected with pGL3-PPRE3-TK-luc reporter assessed as beta-galactosidase activity at after 24 hrs by luciferase based transactivation assay
Measurement: EC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.45, ALogP 3.5, HBA 4, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccc2)c1
InChIKey: KKFNXXORVOYZEM-KVKMCETFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.6, ALogP 4.4, HBA 4, HBD 2, PSA 77.84, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccc3ccccc3c2)c1
InChIKey: ZHWCOZGICFMGBP-BFGDYUKKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.66, ALogP 5.56, HBA 4, HBD 2, PSA 77.84, QED 0.25
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccn2)c1
InChIKey: KPLWANAFZOCKMN-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.59, ALogP 3.8, HBA 5, HBD 2, PSA 90.73, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(N2Cc3ccccc3C2)c1
InChIKey: STWIBIUJSSFCCO-JCTFQTSCSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 494.66, ALogP 4.26, HBA 5, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: NUXMYQHRAUGVMF-RSURJUNSSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.64, ALogP 4.88, HBA 4, HBD 3, PSA 93.63, QED 0.25
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2nc3ccccc3o2)c1
InChIKey: JZCFDPKIVFTNPA-PNXDNICKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.61, ALogP 4.54, HBA 6, HBD 2, PSA 103.87, QED 0.28
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2nc3ccccc3s2)c1
InChIKey: MBXTUZPAKYZNMZ-PNXDNICKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.68, ALogP 5.01, HBA 6, HBD 2, PSA 90.73, QED 0.26