lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccc(-c5ccccc5)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SYGZLKIPTLXLHI-WZJDRPDSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 9.31 nM (pChEMBL 8.029999732971191)
Descriptors: MW 524.04, ALogP 4.24, HBA 7, HBD 4, PSA 103.04, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccoc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRFYAQHOHCGOFT-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.9, ALogP 2.16, HBA 8, HBD 4, PSA 116.18, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4cccs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RCRKFQSGXPJTNW-RHFUSZHNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 453.97, ALogP 2.63, HBA 8, HBD 4, PSA 103.04, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FSUWZLJXJGMCFM-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 0.772 nM (pChEMBL 9.109999656677246)
Descriptors: MW 453.97, ALogP 2.63, HBA 8, HBD 4, PSA 103.04, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccc(Cl)s4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LCPLNMQMXPLKAH-NMDLUNGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 488.41, ALogP 3.28, HBA 8, HBD 4, PSA 103.04, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4nccs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LFHXPIKLDAISIJ-CUWKQTPXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 454.96, ALogP 2.03, HBA 9, HBD 4, PSA 115.93, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4nncs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VYAFXJBPXOETOY-UFRBAHOGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.95, ALogP 1.42, HBA 10, HBD 4, PSA 128.82, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: MKKAJCHXTGMDHD-CUWKQTPXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.91, ALogP 1.08, HBA 9, HBD 4, PSA 129.34, QED 0.49
Compound (SMILES): O=C(O)c1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIKey: PTSXBJXWAXOVBV-IRHMCKRBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.85, ALogP 0.6, HBA 8, HBD 5, PSA 140.34, QED 0.48
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ncc(-c2ccco2)s1
InChIKey: SWDWZFQQWDGSIN-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 417.48, ALogP 1.82, HBA 8, HBD 4, PSA 116.18, QED 0.5
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ncc(-c2ccsc2)s1
InChIKey: VPRBIMRNMNMIMA-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.55, ALogP 2.29, HBA 8, HBD 4, PSA 103.04, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IYVOZCUKXCEMJE-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 482.35, ALogP 2.27, HBA 8, HBD 4, PSA 116.18, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZHTGJGHEQNSWMH-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 498.42, ALogP 2.74, HBA 8, HBD 4, PSA 103.04, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(F)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZQRMEOFUDNFXGJ-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 421.45, ALogP 1.65, HBA 8, HBD 4, PSA 116.18, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(F)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DRVWFIVKLPCIGS-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 437.51, ALogP 2.12, HBA 8, HBD 4, PSA 103.04, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GWMWTMVAPOQIPH-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 9.73 nM (pChEMBL 8.010000228881836)
Descriptors: MW 471.45, ALogP 2.53, HBA 8, HBD 4, PSA 116.18, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ccc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XBVRNDOLXNJDRK-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 486.53, ALogP 3.6, HBA 7, HBD 4, PSA 90.15, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VAZLGXBKVYVPOA-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 403.46, ALogP 1.51, HBA 8, HBD 4, PSA 116.18, QED 0.51
Compound (SMILES): N#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ncc(-c2ccco2)s1
InChIKey: JJNONZCQHVTQGR-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.47, ALogP 1.38, HBA 9, HBD 4, PSA 139.97, QED 0.48
Compound (SMILES): N#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ncc(-c2ccsc2)s1
InChIKey: LXXXIDBLCWDSKY-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.53, ALogP 1.85, HBA 9, HBD 4, PSA 126.83, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ACAUEKMPUFWNLM-PHNZBSFLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 443.52, ALogP 2.39, HBA 8, HBD 4, PSA 116.18, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GHVLXPCFAZVNCK-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.9, ALogP 2.16, HBA 8, HBD 4, PSA 116.18, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccoc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FGQHVNKPNKFNMU-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 437.9, ALogP 2.16, HBA 8, HBD 4, PSA 116.18, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4cccs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PVMGWXZGRHEODP-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 453.97, ALogP 2.63, HBA 8, HBD 4, PSA 103.04, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WEQKMNLGZZMWAF-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.97, ALogP 2.63, HBA 8, HBD 4, PSA 103.04, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)c1ccc2ccccc2c1)B(O)O
InChIKey: GOKHSVNYSBKGRE-SECBINFHSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.07
Compound (SMILES): C[C@@H](NC(=O)c1ccc2sccc2c1)B(O)O
InChIKey: ASFRGSHETMRAAK-SSDOTTSWSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 249.1
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1Cc1ccccc1)B(O)O
InChIKey: BTOKHXRQJKJKME-GFCCVEGCSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 283.14
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1-c1ccccc1)B(O)O
InChIKey: KSQKYYBTKYZZEJ-LLVKDONJSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 269.11
Compound (SMILES): C[C@@H](NC(=O)c1c(F)cccc1-c1ccccc1)B(O)O
InChIKey: RECZLYSTZKENFF-SNVBAGLBSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 287.1
Compound (SMILES): C[C@@H](NC(=O)c1c(F)cccc1F)B(O)O
InChIKey: QGDLSKBWBZFHDC-RXMQYKEDSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 228.99
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCF)c2)cc1
InChIKey: NKOJYTIBYBSFJN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 670.68, ALogP 4.24, HBA 12, HBD 1, PSA 129.6, QED 0.14
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCc3cn(CCOCCOCCOCCF)nn3)c2)cc1
InChIKey: MNTUQBKGVBUMOH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 751.76, ALogP 4.03, HBA 15, HBD 1, PSA 160.31, QED 0.1
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)c2)cc1
InChIKey: FKMCDNBBXIHJCM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1021.06
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CCCCOc4cccnc4F)nn3)c2)cc1
InChIKey: PQUPMJZRSQYJQD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 886.93, ALogP 5.5, HBA 17, HBD 1, PSA 182.43, QED 0.04
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CN(C)S(=O)(=O)c4ccc(F)cc4)nn3)c2)cc1
InChIKey: WIOFPVOESNSLDC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 920.97, ALogP 4.52, HBA 17, HBD 1, PSA 197.69, QED 0.07
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)c2)cc1
InChIKey: SYMLFHWTJLQEBY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 906.94, ALogP 4.18, HBA 17, HBD 2, PSA 206.48, QED 0.07
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CF)nn3)c2)cc1
InChIKey: UQCVUHNJNDRVBK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 751.76, ALogP 4.03, HBA 15, HBD 1, PSA 160.31, QED 0.1
Compound (SMILES): CNc1ccc(-c2cn3c(n2)sc2cc(OC)ccc23)cc1
InChIKey: ZSLILWZEKOAVKQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PiB from human amyloid beta (1-40) at 100 nM after 180 mins by liquid scintillation counter
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 309.39, ALogP 4.27, HBA 5, HBD 1, PSA 38.56, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)c1c(Cl)cccc1Cl)B(O)O
InChIKey: SFHIEYAZCGSFNQ-RXMQYKEDSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 261.9
Compound (SMILES): CC(C)c1ccccc1C(=O)N[C@H](C)B(O)O
InChIKey: NPKNYHIQNGQUEQ-SECBINFHSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 235.09
Compound (SMILES): C[C@H](NC(=O)c1c(F)cccc1F)B(O)O
InChIKey: QGDLSKBWBZFHDC-YFKPBYRVSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 228.99
Compound (SMILES): C[C@H](NC(=O)c1ccccc1Cc1ccccc1)B(O)O
InChIKey: BTOKHXRQJKJKME-LBPRGKRZSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 283.14
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)B(O)O
InChIKey: ROGHUUNITXABDZ-LLVKDONJSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.19
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1C(=O)c1ccc2ccccc2c1)B(O)O
InChIKey: HDJHRFHFUBGUTO-CYBMUJFWSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.18
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1C(c1ccccc1)c1ccccc1)B(O)O
InChIKey: FWJRXKORWPGITO-MRXNPFEDSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: IC50 < 80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 359.23
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)CO[C@@H](c1ccccc1CO)C1CC1
InChIKey: MHUDJPFAKWQGOA-XNMGPUDCSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 433.59, ALogP 4.77, HBA 4, HBD 3, PSA 61.72, QED 0.41
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1ccccc1C(=O)O)C1CC1
InChIKey: XANOFYBHZAZXBD-GEPVFLLWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.58, ALogP 4.98, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1cccc(C(=O)O)c1)C1CC1
InChIKey: QUNYTVFURZZBAR-DCWQJPKNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 447.58, ALogP 4.98, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1ccc(C(=O)O)cc1)C1CC1
InChIKey: XVIRHCYHQMCJFE-DCWQJPKNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.58, ALogP 4.98, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1C(=O)O
InChIKey: IACLMJZHCWFCBZ-LMNIDFBRSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 421.54, ALogP 4.59, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CC(=O)O
InChIKey: PMGIXDGPCMFERR-NTKDMRAZSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 435.56, ALogP 4.52, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CCC(=O)O
InChIKey: ONQLWMQNKPSBHO-CJFMBICVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 449.59, ALogP 4.91, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: IGDUCGTZOKFSPY-GEFZVGADSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 497.64, ALogP 6.25, HBA 4, HBD 3, PSA 78.79, QED 0.23
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: QOUGZNFDMIFSDK-GEFZVGADSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.64, ALogP 6.25, HBA 4, HBD 3, PSA 78.79, QED 0.23
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1ccc(C(=O)O)cc1
InChIKey: OLUBSWWLIRMMOW-AALRHGRASA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.64, ALogP 6.25, HBA 4, HBD 3, PSA 78.79, QED 0.23
Compound (SMILES): C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1ccc(C(=O)O)cc1
InChIKey: OLUBSWWLIRMMOW-SKCUWOTOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.64, ALogP 6.25, HBA 4, HBD 3, PSA 78.79, QED 0.23
Compound (SMILES): C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)c1ccccc1-c1ccc(C(=O)O)cc1
InChIKey: SXIGLKXOASKLJP-XMSQKQJNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.01, ALogP 5.89, HBA 4, HBD 3, PSA 78.79, QED 0.31
Compound (SMILES): Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)ccc1C(=O)O
InChIKey: MYRFVHKFBJUKLR-QDPGVEIFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.66, ALogP 6.56, HBA 4, HBD 3, PSA 78.79, QED 0.21
Compound (SMILES): Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
InChIKey: UNFHDRVFEQPUEL-DENIHFKCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 514.04, ALogP 6.2, HBA 4, HBD 3, PSA 78.79, QED 0.28
Compound (SMILES): N#Cc1ccc(N(Cc2ccccc2)n2cnnc2)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIKey: VSPOGFQZRSJBFQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 446.49, ALogP 2.87, HBA 8, HBD 1, PSA 127.13, QED 0.46
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(Br)cc2)n2cnnc2)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIKey: FIHZMWHHCTXWLS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 525.39, ALogP 3.63, HBA 8, HBD 1, PSA 127.13, QED 0.39
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1-c1ccccc1
InChIKey: ZMKRNHNFWTXVOA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 446.49, ALogP 2.87, HBA 8, HBD 1, PSA 127.13, QED 0.46
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(F)c2)n2cnnc2)cc1-c1ccccc1
InChIKey: PLIOBJKCZMGNIH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 464.48, ALogP 3.01, HBA 8, HBD 1, PSA 127.13, QED 0.45
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Cl)c2)n2cnnc2)cc1-c1ccccc1
InChIKey: LYLIBHXDMFMNJP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 480.94, ALogP 3.52, HBA 8, HBD 1, PSA 127.13, QED 0.43
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1-c1ccccc1
InChIKey: VZDSTRMMZUQXCF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 525.39, ALogP 3.63, HBA 8, HBD 1, PSA 127.13, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(N(Cc3ccc(OS(N)(=O)=O)cc3)n3cnnc3)ccc2C#N)cc1
InChIKey: NGRUXADTVRQEHA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 476.52, ALogP 2.88, HBA 9, HBD 1, PSA 136.36, QED 0.41
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1-c1ccc(F)cc1
InChIKey: UAQOSFODGMDLAB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 464.48, ALogP 3.01, HBA 8, HBD 1, PSA 127.13, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2cc(N(Cc3ccc(OS(N)(=O)=O)cc3)n3cnnc3)ccc2C#N)cc1
InChIKey: HQVYQLUPBNQYPY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 471.5, ALogP 2.74, HBA 9, HBD 1, PSA 150.92, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: LGLHCXISMKHLIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Binding affinity to ERK5 by immobilized ligand displacement assay
Measurement: Kd > 670 nM (pChEMBL 6.173999786376953)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): CN1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCCC(C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)C(N)=O)C2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: OBSXBRKMRKLCPZ-PNIULUOKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-raclopride from human dopamine D3 receptor low binding affinity site expressed in CHO cells
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1203.45
Compound (SMILES): O=C(c1ccccc1)c1ccn(-c2cc(F)c(O)c(F)c2)c1
InChIKey: DGPWCCFKELIMEO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity of compound against rat lens aldose reductase
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.28, ALogP 3.69, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): COc1ccc(C(=O)c2ccn(-c3cc(F)c(O)c(F)c3)c2)cc1
InChIKey: IWPFDRYROBNTCP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.3, ALogP 3.7, HBA 4, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): COc1cccc(C(=O)c2ccn(-c3cc(F)c(O)c(F)c3)c2)c1
InChIKey: RAFLAMXOHBZLHF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 329.3, ALogP 3.7, HBA 4, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): O=C(c1ccccc1)c1cccn1-c1cc(F)c(O)c(F)c1
InChIKey: JIEFSNXCHIBURK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 299.28, ALogP 3.69, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): COc1ccc(C(=O)c2cccn2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: WQAXNTYEDLMMQI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 329.3, ALogP 3.7, HBA 4, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): COc1cccc(C(=O)c2cccn2-c2cc(F)c(O)c(F)c2)c1
InChIKey: VDBUHKUPHPCRSG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 329.3, ALogP 3.7, HBA 4, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): O=C(c1ccccc1)c1ccn(-c2ccc(F)c(O)c2F)c1
InChIKey: AJTUDQRFFUZKFN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 299.28, ALogP 3.69, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DDTPGANIPBKTNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Binding affinity to DCAMKL1 by immobilized ligand displacement assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.55, ALogP 3.34, HBA 8, HBD 1, PSA 77.07, QED 0.64
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: YSFFGUHMDPYPAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 460.54, ALogP 3.55, HBA 8, HBD 2, PSA 94.06, QED 0.61
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: WUWXJIFZTHONGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.51, ALogP 3.42, HBA 8, HBD 1, PSA 83.06, QED 0.65
Compound (SMILES): COc1cc(N2CCNCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: HGHFBVBNHYJNHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.53, ALogP 3, HBA 8, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: VVPYTOVXFOGRIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.69, ALogP 3.8, HBA 9, HBD 1, PSA 80.31, QED 0.52
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: BFRFMGINYAWFLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.57, ALogP 4.4, HBA 7, HBD 1, PSA 73.83, QED 0.62
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DDFSQXFBHZHGHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 443.56, ALogP 3.64, HBA 7, HBD 1, PSA 67.84, QED 0.66
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: CRFHZXHUGPCWJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.46, ALogP 2.23, HBA 7, HBD 2, PSA 121.52, QED 0.68
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QRVNXVTYIYXPER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 501.59, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: PVPMWNDEOMUSJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 541.66, ALogP 4.29, HBA 8, HBD 1, PSA 94.14, QED 0.51
Compound (SMILES): COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: GIYVCQVJJYRKEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 475.55, ALogP 2.88, HBA 8, HBD 2, PSA 102.93, QED 0.54
Compound (SMILES): CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21
InChIKey: JGVXSQJYBQAPAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 473.58, ALogP 3.73, HBA 8, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C
InChIKey: YYTFTZONXCQXLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 487.61, ALogP 4.12, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: NFNBVXVXMQZSGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.65, ALogP 4.65, HBA 8, HBD 1, PSA 77.07, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(C)cc1C(=O)N2C
InChIKey: NYHLZQOMTUZDHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 473.58, ALogP 3.65, HBA 8, HBD 1, PSA 77.07, QED 0.62
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(F)ccc1C(=O)N2C
InChIKey: VOMMOJXYDRSJDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 477.54, ALogP 3.48, HBA 8, HBD 1, PSA 77.07, QED 0.61
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(Cl)cc1C(=O)N2C
InChIKey: VHGSQSKYNALGRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 494, ALogP 3.99, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(Cl)ccc1C(=O)N2C
InChIKey: RHSOYHKODVPGTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PAGE analysis
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 494, ALogP 3.99, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIKey: BJCHGDBASIDUOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.15, ALogP 2.09, HBA 3, HBD 1, PSA 59.22, QED 0.9
Compound (SMILES): NC(CCCC1CCCCC1)P(=O)(O)O
InChIKey: WXUFVBOXYSYBBU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N
Measurement: Ki = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 235.26, ALogP 2.2, HBA 2, HBD 3, PSA 83.55, QED 0.64
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)O
InChIKey: VWVYLBIQWASACG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N
Measurement: Ki = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 207.21, ALogP 1.42, HBA 2, HBD 3, PSA 83.55, QED 0.61
Compound (SMILES): NC(CCC1CCCCC1)P(=O)(O)O
InChIKey: LWDIRKXMMMEZHA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N
Measurement: Ki = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 221.24, ALogP 1.81, HBA 2, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): NC(CCCCc1ccccc1)P(=O)(O)O
InChIKey: VMGNFIWTIPKVRQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 243.24, ALogP 1.86, HBA 2, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): CCCC(C)C(N)P(=O)(O)O
InChIKey: AMCULSZUZIHVRH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of Human MetAP1b using Met-pNA as substrate
Measurement: Ki = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 181.17, ALogP 0.89, HBA 2, HBD 3, PSA 83.55, QED 0.56
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: OJGUTTIOPDPSMA-ZDLGFXPLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 321.33, ALogP 3.4, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CSC4)C(=O)N12
InChIKey: PIQJFYXOGLAPEL-GPWUBDCCSA-N
Target: Beta-lactamase SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta-lactamase SHV-105
Measurement: Ki = 28030 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.36, ALogP 1.31, HBA 6, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CSCC4)C(=O)N12
InChIKey: IKNPDLCLBOGEQM-TWLAMCEISA-N
Target: Beta-lactamase SHV-95 (SINGLE PROTEIN), Citrobacter freundii
UniProt: A3FFR5
Assay: Inhibition of Citrobacter freundii beta-lactamase SHV-95
Measurement: Ki = 29560 nM (pChEMBL 4.53000020980835)
Descriptors: MW 321.38, ALogP 1.35, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc1C)C2
InChIKey: DYGGLTHCDZQEGP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 697.73, ALogP 6.77, HBA 7, HBD 2, PSA 123.27, QED 0.18
Compound (SMILES): Cc1cc(CC2(NC(=O)NS(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O
InChIKey: IISIFOJBGUAWEZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 772.72, ALogP 7.5, HBA 7, HBD 2, PSA 126.93, QED 0.14
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4Br)CC3)cc1C)C2
InChIKey: PFLBBNHPNKWOFF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 692.63, ALogP 6.63, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(OC)cccc4OC)CC3)cc1C)C2
InChIKey: LQTJPCVWGKNTLZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 673.79, ALogP 5.89, HBA 8, HBD 2, PSA 132.5, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc1C)C2
InChIKey: FIJIVZIKFVDSEW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 681.73, ALogP 6.89, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC3)cc1C)C2
InChIKey: IZGHIQSBSUJNDS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 663.8, ALogP 7.02, HBA 6, HBD 2, PSA 114.04, QED 0.17