lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIKey: CERPXAWHPJKQQI-QOEWUMFVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.56, ALogP 2.88, HBA 5, HBD 2, PSA 87.07, QED 0.38
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)[C@@H]2CCSCCCC(=O)O)c1
InChIKey: DBMUFNHYHPYPAN-FGCACJFISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 420.57, ALogP 3.88, HBA 5, HBD 2, PSA 83.83, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: NDXHKZREOPRWCR-IBHATUTGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 379.48, ALogP 2.57, HBA 5, HBD 2, PSA 87.07, QED 0.45
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: LXIKXYLAOXWTDX-KBSZCIAZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 393.51, ALogP 2.87, HBA 5, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: IRIPWGCQFPPQHK-WARJXXDVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.53, ALogP 3.13, HBA 5, HBD 2, PSA 87.07, QED 0.41
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: PHPSNQYNGUADLO-ILXKITPQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 421.56, ALogP 3.52, HBA 5, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: JSMUWCDLWMNLAD-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.48, ALogP 3.58, HBA 5, HBD 2, PSA 87.07, QED 0.4
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: YZMIJJQYZQSGDI-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.47, ALogP 2.7, HBA 5, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(Cl)c1
InChIKey: WEOQVAPKGAQVKA-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 413.92, ALogP 3.22, HBA 5, HBD 2, PSA 87.07, QED 0.43
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccc2)c1
InChIKey: YHJBLRWHDZKBEA-WANHOSFCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.58, ALogP 4.23, HBA 5, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OC(F)(F)F)c1
InChIKey: MJZIWFVCQYONPT-BUWFCSEKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 463.47, ALogP 3.46, HBA 6, HBD 2, PSA 96.3, QED 0.36
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: ADSFRWQOVWVKOK-YZPMEYCISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 423.53, ALogP 2.71, HBA 6, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: CRRKEJYWVKHLIJ-IBHATUTGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 395.55, ALogP 3.28, HBA 5, HBD 2, PSA 77.84, QED 0.44
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: MYRBEESOULJTOW-WARJXXDVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 423.6, ALogP 3.84, HBA 5, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: QRVTYTUOOOVOOR-ILXKITPQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 437.63, ALogP 4.23, HBA 5, HBD 2, PSA 77.84, QED 0.36
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: ILMFKXVUHOLDBJ-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 463.54, ALogP 4.3, HBA 5, HBD 2, PSA 77.84, QED 0.38
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: QVVZCHHQLGNDIY-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 413.54, ALogP 3.42, HBA 5, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: MVEMMBOSLWSLRW-YZPMEYCISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 439.6, ALogP 3.43, HBA 6, HBD 2, PSA 87.07, QED 0.36
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: CNIZRWKAPUNIBQ-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 375.53, ALogP 3.97, HBA 3, HBD 2, PSA 60.77, QED 0.35
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: ZIITVQOTJQQBNL-BCYJJVOOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 403.59, ALogP 4.54, HBA 3, HBD 2, PSA 60.77, QED 0.3
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: MVMGLBVDIRQELW-HNSSNFPDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 417.62, ALogP 4.93, HBA 3, HBD 2, PSA 60.77, QED 0.27
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: SLVHGRRYWCUFLN-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 443.53, ALogP 4.99, HBA 3, HBD 2, PSA 60.77, QED 0.29
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: XIYJUZDXEOVVOG-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 393.52, ALogP 4.11, HBA 3, HBD 2, PSA 60.77, QED 0.34
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: AKRBADWPYNKQNE-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.59, ALogP 4.12, HBA 4, HBD 2, PSA 70, QED 0.28
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCSCCCC(=O)O)c1
InChIKey: SJTWUBFMJFGENT-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 407.6, ALogP 3.84, HBA 4, HBD 2, PSA 60.77, QED 0.33
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3ccc(Cl)cc3F)nc(N)nc2[nH]1
InChIKey: LOIKYXRIBVAKSH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta tyrosine kinase activity in PDGF-BB-stimulated human SF-539 cells after 60 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.84, ALogP 4.98, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)c2cc(Cc3cccc4ccccc34)[nH]c2n1
InChIKey: XSIGGCHYNXSJBX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta tyrosine kinase activity in PDGF-BB-stimulated human SF-539 cells after 60 mins by ELISA
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.89, ALogP 5.68, HBA 4, HBD 3, PSA 79.62, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: XLWHWNHGNRPPBH-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]-SR-27897 from wild type human CCK1 receptor expressed in COS7 cells after 60 mins by gamma counting
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.49, ALogP 4.24, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)cc1C
InChIKey: BAYAFUAQZUNFQN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 429.52, ALogP 3.31, HBA 4, HBD 4, PSA 98.91, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1
InChIKey: YUIHVDXPZJATDG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.53, ALogP 3.85, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc(F)cc1
InChIKey: UDOBRIMHNLEDHZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.46, ALogP 2.83, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: KAKNBLVUBRXYQD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.54, ALogP 3.33, HBA 6, HBD 2, PSA 84.19, QED 0.48
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccc(Cl)cc21
InChIKey: QYLAYPRSSJNQDC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.89, ALogP 4.05, HBA 5, HBD 2, PSA 80.95, QED 0.52
Compound (SMILES): C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21
InChIKey: ZHMXXVNQAFCXKK-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PRKD1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 458.57, ALogP 3.89, HBA 6, HBD 2, PSA 84.19, QED 0.46
Compound (SMILES): Cc1cnc2nc1-c1cccc(c1)OCC/C=C/CN(C)Cc1cccc(c1)N2
InChIKey: RPAYUDDKBDJILL-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 386.5, ALogP 4.97, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2nc(nc3[nH]cnc23)Nc2cccc(c2)C1
InChIKey: IADKHXRZAFUCSV-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 412.5, ALogP 4.53, HBA 6, HBD 2, PSA 78.96, QED 0.41
Compound (SMILES): Oc1ccc(-c2nc(Nc3cccc(Cl)c3)nc3[nH]cnc23)cc1
InChIKey: DVJXBMQCLHDFIV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)CN)c3)nc3[nH]cnc23)cc1OC
InChIKey: ZHOWANFERDNTSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 419.45, ALogP 2.68, HBA 8, HBD 4, PSA 140.07, QED 0.36
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: DNTVJEMGHBIUMW-IBGZPJMESA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Macaca mulatta
UniProt: A0A1D5QZY8
Assay: Antagonist activity at rhesus monkey GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): CCCC(Oc1cnn(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: RSJWMKGJEAKNNJ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]GLP-1 from human GLP1R
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 475.47, ALogP 5.02, HBA 5, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): CCCC(Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: JZRVULXACDFRFB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.48, ALogP 5.05, HBA 5, HBD 3, PSA 96.25, QED 0.38
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: ZBMZGBGZOQFXEP-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]GLP-1 from human GLP1R
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 528.45, ALogP 5.59, HBA 5, HBD 3, PSA 96.25, QED 0.3
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)C2CCCC2)cc1
InChIKey: VERXBCYVZFLZNT-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]GLP-1 from human GLP1R
Measurement: Ki = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 500.52, ALogP 5.44, HBA 5, HBD 3, PSA 96.25, QED 0.36
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(C3CCCNC3)C2)c2ccccc21
InChIKey: ABNVVKAVWJYHCL-OPEAARRCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.52, ALogP 3.66, HBA 3, HBD 2, PSA 51.37, QED 0.67
Compound (SMILES): O=C(c1cc2ccc(F)cc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21
InChIKey: FTHSNABZISUYPK-VCUSLETLSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.49, ALogP 3.27, HBA 3, HBD 2, PSA 51.37, QED 0.69
Compound (SMILES): C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccccc5[nH]4)c4ccccc43)C2)CN1
InChIKey: XXRJWFOMOOANJW-MKBNCEHSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.55, ALogP 3.91, HBA 3, HBD 2, PSA 51.37, QED 0.67
Compound (SMILES): C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1
InChIKey: MYPHZBOANNRFAS-JTPVZTEWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.54, ALogP 4.05, HBA 3, HBD 2, PSA 51.37, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4C)n3)c2)CC1
InChIKey: HGBZKLOZYQAERY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.48, ALogP 2.98, HBA 8, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CC(F)(F)F)n3)c2)CC1
InChIKey: KZKAHLUAYFSINX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.47, ALogP 4, HBA 8, HBD 2, PSA 101.54, QED 0.43
Compound (SMILES): Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCNCC3)ccc2OC(F)(F)F)n1
InChIKey: NWYFEBANPAQUIZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 2.63, HBA 8, HBD 3, PSA 110.33, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO)n3)c2)CC1
InChIKey: QQIWAVQDVGCCQI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.5, ALogP 2.43, HBA 9, HBD 3, PSA 121.77, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCOC4CCCCO4)n3)c2)CC1
InChIKey: QSICZEGMHLTDAG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.62, ALogP 3.98, HBA 10, HBD 2, PSA 120, QED 0.36
Compound (SMILES): Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2OC(F)(F)F)n1
InChIKey: ZZEICTZAIFYWLM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.57, ALogP 4.28, HBA 9, HBD 2, PSA 127.84, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1
InChIKey: CYXABCVHENZAID-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.51, ALogP 3.16, HBA 8, HBD 2, PSA 87.55, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CC(F)(F)F)CCNC5=O)n3)c2)CC1
InChIKey: WAQLLQUEYANORM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.51, ALogP 4.19, HBA 8, HBD 2, PSA 87.55, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CCO)CCNC5=O)n3)c2)CC1
InChIKey: IOLZTNBOBLBSNG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.54, ALogP 2.62, HBA 9, HBD 3, PSA 107.78, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)n3)c2)CC1
InChIKey: XZIWPAQTNPWRMB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.63, ALogP 4.81, HBA 10, HBD 1, PSA 105.06, QED 0.44
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIKey: LAZVUQALSSIGQJ-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 391.53, ALogP 3.04, HBA 4, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: GGVGHMDLZIWZOR-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 393.48, ALogP 3.39, HBA 3, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)c1
InChIKey: VTDHRWSAWWRCQP-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 413.54, ALogP 3.84, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2nc(C(=O)O)co2)c1
InChIKey: KZBOXVCPDPJOSD-XJMNNFRSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.46, ALogP 2.76, HBA 5, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2nc(C(=O)O)cs2)c1
InChIKey: XPYZWTWTNNJHSR-XJMNNFRSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.53, ALogP 3.23, HBA 5, HBD 2, PSA 90.73, QED 0.61
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
InChIKey: SPMAVWPLKMHZJS-FKQXODTLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 432.57, ALogP 3.39, HBA 6, HBD 2, PSA 90.73, QED 0.47
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ncc(C(=O)O)s2)c1
InChIKey: JJRCQFOJQGXVPO-FKQXODTLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 432.57, ALogP 3.39, HBA 6, HBD 2, PSA 90.73, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: MLTFVBYSLWBJNK-AJKRIUKHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 398.55, ALogP 3.42, HBA 6, HBD 2, PSA 90.73, QED 0.34
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)n1
InChIKey: PBPWYKTUFBNANN-BWVNKGDMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 418.54, ALogP 3.08, HBA 6, HBD 2, PSA 90.73, QED 0.48
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(COCC(F)(F)F)c2)n1
InChIKey: JMAXYFWZAXLUMC-UKZKYTFVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 530.59, ALogP 4.16, HBA 7, HBD 2, PSA 99.96, QED 0.31
Compound (SMILES): Cc1ccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)o1
InChIKey: WEDKOJTTZUJUBS-SVDKCWMDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 422.53, ALogP 2.99, HBA 7, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CC2CCCC2)n1
InChIKey: PKVAAXUGLCRKFS-SJKUQHEZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.56, ALogP 3.42, HBA 6, HBD 2, PSA 90.73, QED 0.48
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: VJSLAEHMOUSVLS-MWTXHCMUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 506.76
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: TYSIIYDVTAHYDU-HMPHPEQUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 548.79
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: HDOPACYQZJBICA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.01, ALogP 4.96, HBA 6, HBD 1, PSA 90.29, QED 0.4
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: XBWPSVQIRYMIBM-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 521.99, ALogP 5.04, HBA 6, HBD 1, PSA 90.29, QED 0.33
Compound (SMILES): CC(C)CCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: WAYNNTRFJIBVSS-BQYQJAHWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 521.99, ALogP 4.9, HBA 6, HBD 1, PSA 90.29, QED 0.45
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: CJIKTQZSLSKZBX-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.97, ALogP 5.13, HBA 5, HBD 1, PSA 81.06, QED 0.36
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1I
InChIKey: FMGFJOARXWKCIE-XYOKQWHBSA-N
Target: Botulinum neurotoxin type B (SINGLE PROTEIN), Clostridium botulinum
UniProt: P10844
Assay: Inhibition of Clostridium botulinum BoNT/B light chain after 40 mins by FRET-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.21, ALogP 4.24, HBA 3, HBD 1, PSA 61.7, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2[nH]1
InChIKey: IAQAYKRJOOBBTO-ZRDIBKRKSA-N
Target: Botulinum neurotoxin type B (SINGLE PROTEIN), Clostridium botulinum
UniProt: P10844
Assay: Inhibition of Clostridium botulinum BoNT/B light chain after 40 mins by FRET-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 5.42, HBA 4, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4c(c3)c3ccccc3n4C(N)=O)CC2)c2ccccc21
InChIKey: WFKZKRWZCHJQIT-RUZDIDTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.59, ALogP 4.84, HBA 4, HBD 2, PSA 80.36, QED 0.45
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIKey: VECLGHRVJLUYFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 367.41, ALogP 1.68, HBA 9, HBD 3, PSA 124.85, QED 0.65
Compound (SMILES): C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
InChIKey: SRBJWIBAMIKCMV-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 382.86, ALogP 3.62, HBA 7, HBD 1, PSA 86.96, QED 0.7
Compound (SMILES): Cc1ccccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIKey: CMFFEQLOOLNLFE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human MR transfected in human COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.33, ALogP 4.2, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIKey: KLPDOSFCNONAFF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human MR transfected in human COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 391.32, ALogP 4.34, HBA 4, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(F)c2c(c1)NC(=O)CO2
InChIKey: WEKSEXQGHQCYBF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human MR transfected in human COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 409.31, ALogP 4.48, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(Cl)c2c(c1)NC(=O)CO2
InChIKey: WDYCDBMOJVBUFD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human MR transfected in human COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.77, ALogP 4.99, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(C)c2c(c1)NC(=O)CO2
InChIKey: FDFMYVGKENHMGM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human MR transfected in human COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.35, ALogP 4.64, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
InChIKey: SIUIQMQVKUUQQF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.54, ALogP 5.23, HBA 5, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: CEGWYNRNQDQLNJ-YVMONPNESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 using L-SIINFEKL as substrate by LC-MS/MS method
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 265.31, ALogP 1.87, HBA 4, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1.Cl
InChIKey: SRIIFFBJIKZICS-RSAXXLAASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 0.65, HBA 7, HBD 2, PSA 115.42, QED 0.76
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: BWQUMDSADVOLFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition Assay: The inhibitory activity of monoamine oxidases A and B was assessed by the Fowler and Tipton radiometric method (Biochem Pharmacol 1981, 30, 3329) using a purification of rat liver mitochondria as the source of enzymes. The inhibitory activity of MAO-B was compared to 25 ul of [14C]-phenylethylamine (PEA), 20 uM of activity, 2.5 mCi/mmol. The inhibitory activity of MAO-A was compared to 25 ul of [14C]-(5-hydroxytriptamine) (5-HT), 100 uM of activity, 0.5 mCi/mmol. Inhibition curves were performed in triplicate by incubating at least nine inhibitor concentrations for 30 min. A triplicate sample without inhibitor was always present so as to be aware of 100% of the MAO activity. The reaction took place with the addition of the substrate in a final volume of 225 ul of 50 mM phosphate buffer, pH 7.4, containing 20 ul of rat liver mitochondria at a concentration of 5 mg/ml. The reaction was carried out under continuous stirring at 37 C. for 4 minutes.
Measurement: IC50 = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 415.58, ALogP 4.53, HBA 4, HBD 0, PSA 20.64, QED 0.5
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: MDLQDZAGZXYYJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.61, ALogP 4.92, HBA 4, HBD 0, PSA 20.64, QED 0.45
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: ADCBAOTWERXLAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.64, ALogP 5.31, HBA 4, HBD 0, PSA 20.64, QED 0.31
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: FGYIUWXDEDSRJR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition Assay: The inhibitory activity of monoamine oxidases A and B was assessed by the Fowler and Tipton radiometric method (Biochem Pharmacol 1981, 30, 3329) using a purification of rat liver mitochondria as the source of enzymes. The inhibitory activity of MAO-B was compared to 25 ul of [14C]-phenylethylamine (PEA), 20 uM of activity, 2.5 mCi/mmol. The inhibitory activity of MAO-A was compared to 25 ul of [14C]-(5-hydroxytriptamine) (5-HT), 100 uM of activity, 0.5 mCi/mmol. Inhibition curves were performed in triplicate by incubating at least nine inhibitor concentrations for 30 min. A triplicate sample without inhibitor was always present so as to be aware of 100% of the MAO activity. The reaction took place with the addition of the substrate in a final volume of 225 ul of 50 mM phosphate buffer, pH 7.4, containing 20 ul of rat liver mitochondria at a concentration of 5 mg/ml. The reaction was carried out under continuous stirring at 37 C. for 4 minutes.
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 457.66, ALogP 5.7, HBA 4, HBD 0, PSA 20.64, QED 0.27
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIKey: DPUKGNVEMIXJJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.61, ALogP 4.58, HBA 4, HBD 0, PSA 20.64, QED 0.46
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIKey: ZOKJNFBIMVLFEW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition Assay: The inhibitory activity of the enzyme acetylcholinesterase (AChE) was evaluated by the Ellman method (Biochem. Pharmacol. 1961, 7, 88) using an electric eel as an AChE neuronal model (Electrophorus electricus) and acetylthiocholine iodide (0.35 mM) as substrate. The reaction took place in a final volume of 3 mL of a 0.1 M phosphate buffer solution, pH 8.0, containing 0.035 units of AChE and used a 0.35 mM solution of 5,5'-dithio-bis(2-nitrobenzoic acid) (DTNB) to produce the 5-thio-2-nitrobenzoic acid anion. Inhibition curves were performed in triplicate by incubating at least nine inhibitor concentrations for 10 min. A triplicate sample without inhibitor was always present so as to be aware of 100% of the AChE activity. After this time, the substrate was added to 0.35 mM acetylthiocholine iodide, from a 10 mM stock solution. Loss of color was observed at 412 nm in a spectrophotometric reader having 96 well plates.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.64, ALogP 4.97, HBA 4, HBD 0, PSA 20.64, QED 0.33
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: SLRSNCWUOFPURJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition Assay: The inhibitory activity of monoamine oxidases A and B was assessed by the Fowler and Tipton radiometric method (Biochem Pharmacol 1981, 30, 3329) using a purification of rat liver mitochondria as the source of enzymes. The inhibitory activity of MAO-B was compared to 25 ul of [14C]-phenylethylamine (PEA), 20 uM of activity, 2.5 mCi/mmol. The inhibitory activity of MAO-A was compared to 25 ul of [14C]-(5-hydroxytriptamine) (5-HT), 100 uM of activity, 0.5 mCi/mmol. Inhibition curves were performed in triplicate by incubating at least nine inhibitor concentrations for 30 min. A triplicate sample without inhibitor was always present so as to be aware of 100% of the MAO activity. The reaction took place with the addition of the substrate in a final volume of 225 ul of 50 mM phosphate buffer, pH 7.4, containing 20 ul of rat liver mitochondria at a concentration of 5 mg/ml. The reaction was carried out under continuous stirring at 37 C. for 4 minutes.
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 444.62, ALogP 3.83, HBA 5, HBD 0, PSA 23.88, QED 0.35
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: ASGXLBAYRUCXJB-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.52, ALogP 3.32, HBA 4, HBD 2, PSA 87.07, QED 0.39
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIKey: CERPXAWHPJKQQI-QOEWUMFVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 421.56, ALogP 2.88, HBA 5, HBD 2, PSA 87.07, QED 0.38
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)[C@@H]2CCSCCCC(=O)O)c1
InChIKey: DBMUFNHYHPYPAN-FGCACJFISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.57, ALogP 3.88, HBA 5, HBD 2, PSA 83.83, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: NDXHKZREOPRWCR-IBHATUTGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.48, ALogP 2.57, HBA 5, HBD 2, PSA 87.07, QED 0.45
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: LXIKXYLAOXWTDX-KBSZCIAZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.51, ALogP 2.87, HBA 5, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: IRIPWGCQFPPQHK-WARJXXDVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.53, ALogP 3.13, HBA 5, HBD 2, PSA 87.07, QED 0.41