lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)c1.[Na+].[Na+]
InChIKey: RRZSJROQRSETDM-BCIMQBNMSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.31, ALogP -0.03, HBA 8, HBD 4, PSA 160.31, QED 0.48
Compound (SMILES): CCCCCCCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: JCLHYHDSYFXHJD-BCRDTSKCSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.48, ALogP 2.18, HBA 7, HBD 4, PSA 151.08, QED 0.21
Compound (SMILES): CCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: GPDNLAOTSLWWRS-HKAZYIIFSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.47, ALogP 1.15, HBA 8, HBD 5, PSA 171.31, QED 0.16
Compound (SMILES): CCCCNC(=O)CCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: JDHNOISARSMJCE-QTIQBVCTSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.45, ALogP 0.12, HBA 8, HBD 5, PSA 180.18, QED 0.16
Compound (SMILES): CCCCNC(=O)CCCCC#Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: KQBROSIKYMKIRD-ZFDKWBFYSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.45, ALogP -0.91, HBA 9, HBD 6, PSA 200.41, QED 0.12
Compound (SMILES): CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: FTMJLWRTYGRJNQ-QTIQBVCTSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.45, ALogP 0.12, HBA 8, HBD 5, PSA 180.18, QED 0.16
Compound (SMILES): CCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: PEMHRSFNQIQPJS-SNGYPILLSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.39, ALogP -0.66, HBA 8, HBD 5, PSA 180.18, QED 0.18
Compound (SMILES): CCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: WOYSTRWVTZVDKM-KDWLZUTKSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.34, ALogP -1.44, HBA 8, HBD 5, PSA 180.18, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: LXBNKDWCMDXVNW-QTIQBVCTSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.38, ALogP -1, HBA 8, HBD 5, PSA 180.18, QED 0.25
Compound (SMILES): CCCCCCCS(=O)(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: NHOJFPMZDKIABE-WBQSDXFFSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.5, ALogP -0.46, HBA 9, HBD 5, PSA 197.25, QED 0.14
Compound (SMILES): CCCCCCNC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: GGPAHDYJVAOHSO-MTJVOZGJSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.43, ALogP -0.47, HBA 8, HBD 6, PSA 192.21, QED 0.14
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3ccccc3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: FLIDIIDIPNIAQH-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive reversible inhibition of Helicobacter pylori type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 317.3, ALogP -0.41, HBA 7, HBD 4, PSA 128.7, QED 0.61
Compound (SMILES): O=C([O-])[C@]1(O)C=C(OCc2cc3ccc(Cl)cc3s2)[C@@H](O)[C@H](O)C1.[Na+]
InChIKey: WIHAZPADHQBQSS-YMOADCPFSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 370.81, ALogP 1.9, HBA 6, HBD 4, PSA 107.22, QED 0.65
Compound (SMILES): O=C([O-])[C@]1(O)C=C(OCc2ccc3ccccc3c2)[C@@H](O)[C@H](O)C1.[Na+]
InChIKey: ZDKLAUOSELNQLR-RLOSDUHESA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 330.34, ALogP 1.18, HBA 5, HBD 4, PSA 107.22, QED 0.67
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccccc3s2)=C1Cc1cc2ccccc2s1.[Na+]
InChIKey: HHEURLRNPYUJGT-DCTXAINWSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 482.58, ALogP 4.07, HBA 7, HBD 4, PSA 107.22, QED 0.33
Compound (SMILES): Cc1ccc2sc(COC3=C(Cc4cc5cc(C)ccc5s4)[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]3O)cc2c1.[Na+]
InChIKey: DANBJVULHWQWEO-SCDOXDKZSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.63, ALogP 4.69, HBA 7, HBD 4, PSA 107.22, QED 0.3
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccc(Cl)cc3s2)=C1Cc1cc2ccc(Cl)cc2s1.[Na+]
InChIKey: SSKYEXDDYLAVPW-DCTXAINWSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 551.47, ALogP 5.38, HBA 7, HBD 4, PSA 107.22, QED 0.26
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3sccc3c2)=C1Cc1ccc2sccc2c1.[Na+]
InChIKey: ZUWXZTJDMFMDRG-DCTXAINWSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.58, ALogP 4.07, HBA 7, HBD 4, PSA 107.22, QED 0.33
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3ccccc3c2)=C1Cc1ccc2ccccc2c1.[Na+]
InChIKey: ROVNGCLRNGFXEC-DDLJGEAHSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.52, ALogP 3.95, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cccs2)=C1Cc1cccs1.[Na+]
InChIKey: CFGWETSGSZVRKQ-SLINCCQESA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 382.46, ALogP 1.76, HBA 7, HBD 4, PSA 107.22, QED 0.61
Compound (SMILES): C=CCC1=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C[C@]1(O)C(=O)[O-].[Na+]
InChIKey: LNMHBYSSVCBMFO-BSLPGFAVSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.43, ALogP 2.19, HBA 6, HBD 4, PSA 107.22, QED 0.58
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccccc3s2)=C1Cc1cccs1.[Na+]
InChIKey: CAEAXSWCSFHRKG-ZZBFITHQSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.52, ALogP 2.92, HBA 7, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): Cc1ccc2sc(CC3=C(OCc4cccs4)[C@@H](O)[C@H](O)C[C@]3(O)C(=O)[O-])cc2c1.[Na+]
InChIKey: ZMWORTFUKCQSJP-FVJIEKSSSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.55, ALogP 3.23, HBA 7, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cccs2)=C1Cc1ccc2sccc2c1.[Na+]
InChIKey: KLLDWTLXBYYGKU-ZZBFITHQSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 432.52, ALogP 2.92, HBA 7, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(C#N)c1
InChIKey: IGHCWRBEVYPRSJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.66, ALogP 4.66, HBA 5, HBD 1, PSA 79.68, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: RFUYTIQPMJCNSS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 433.9, ALogP 5.35, HBA 5, HBD 1, PSA 84.15, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: GYNUQDKANQWZSX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 434.89, ALogP 4.29, HBA 6, HBD 1, PSA 87.39, QED 0.52
Compound (SMILES): Cn1c(-c2noc(C3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)nc2ccccc21
InChIKey: IQXSYOGKVODARC-UHFFFAOYSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 436.9, ALogP 4.69, HBA 6, HBD 1, PSA 89.08, QED 0.5
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: ULPHTBRVXJBSIQ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.46, ALogP 3.7, HBA 6, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): N[C@H](CNC(=O)c1ccc2cnccc2c1)Cc1ccc(C(F)(F)F)cc1
InChIKey: QNFUNZOWZYJKBX-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.38, ALogP 3.55, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): O=C(NC(c1ccccc1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: HERLPXJOFZEMRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 345.45, ALogP 3.71, HBA 3, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): O=C(NC(c1ccc2ccccc2c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: FSLOKKWSEZAAGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 395.51, ALogP 4.86, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): O=C(NC(c1nccs1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: IVYGVYJVPJSBIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.46, ALogP 3.16, HBA 5, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): COc1ccc(C(NC(=O)c2ccc3cnccc3c2)C2CCNCC2)cc1F
InChIKey: GMMUHXJPOVGLQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.46, ALogP 3.85, HBA 4, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): O=C(NC(c1ccc(F)c(F)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: PAVVSLLABJSASQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 381.43, ALogP 3.98, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): O=C(NC(c1ccc(Cl)c(-c2ccccc2)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: NXYYMIBPNKBZEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.99, ALogP 6.03, HBA 3, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): N#Cc1cc(C(NC(=O)c2ccc3cnccc3c2)C2CCNCC2)ccc1Cl
InChIKey: WXRUAGZWDAXXTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.9, ALogP 4.23, HBA 4, HBD 2, PSA 77.81, QED 0.68
Compound (SMILES): O=C(NC(c1cccc(Cl)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: OCQHKPAKNNORHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.89, ALogP 4.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: JKMRXGNFZRTSJG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.89, ALogP 4.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(NC(c1ccc(Cl)c(F)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: MUHSEKFDAVMYHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.88, ALogP 4.5, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=C(NC(c1cccc(Cl)c1Cl)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: FPARTTUOOZOWFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 414.34, ALogP 5.01, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: IACORONISGFLON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 414.34, ALogP 5.01, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C(NC(c1cnc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: SFUDYIVRGZHMST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.32, ALogP 4.41, HBA 4, HBD 2, PSA 66.91, QED 0.62
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnc(F)cc2c1
InChIKey: QFMBYPBOVSGXGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.33, ALogP 5.15, HBA 3, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCCNC1)c1ccc2cnccc2c1
InChIKey: IZVADJXWZKIYOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 414.34, ALogP 5.01, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNC1)c1ccc2cnccc2c1
InChIKey: REUCABNHPPJJRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 400.31, ALogP 4.62, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): O=C(N[C@@H](c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccc2cnccc2c1
InChIKey: TWAIYMKBHKNSRO-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.28, ALogP 4.23, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(N[C@H](c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccc2cnccc2c1
InChIKey: TWAIYMKBHKNSRO-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.28, ALogP 4.23, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCCCC1)c1ccc2cnccc2c1
InChIKey: ICGQHMCGZOGFPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 413.35, ALogP 6.59, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): O=C(NC(c1cncnc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1
InChIKey: GYOORXSUQDRTDK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 409.28, ALogP 4.85, HBA 4, HBD 1, PSA 67.77, QED 0.52
Compound (SMILES): O=C(NC(c1ccncc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1
InChIKey: VUAXNOZBYICQPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.29, ALogP 5.46, HBA 3, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CC(C)CN1CCC([C@@H](NC(=O)c2ccc3cnccc3c2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: YAOXZFKMHXFCSV-RUZDIDTESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 470.44, ALogP 6.38, HBA 3, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): O=C(N[C@@H](c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)CC1)c1ccc2cnccc2c1
InChIKey: IHFYQBCHSOVTQN-MUUNZHRXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 504.46, ALogP 6.92, HBA 3, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): O=C(N[C@@H](c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc2cnccc2c1
InChIKey: YWOPAHYTILKORW-MUUNZHRXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 572.46, ALogP 7.94, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): CN1CC([C@@H](NC(=O)c2ccc3cnccc3c2)c2ccc(Cl)c(Cl)c2)C1
InChIKey: GKWZHZVUJVOVJN-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 400.31, ALogP 4.57, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)NCC1(N2CCN(C)CC2)Cc2ccccc2C1
InChIKey: DHAOKOHKXTXQSE-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.5, ALogP 2.21, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C)CC2)Cc2ccccc2C1
InChIKey: HPJFFNWIDLWWHW-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.53, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CN1CCN(C2(CNC(=O)c3ccccc3OCc3ccccc3)Cc3ccccc3C2)CC1
InChIKey: ZSDXTVJSPLEINY-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.6, ALogP 3.78, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)Cc2ccccc2C1
InChIKey: KHUUADFFZAFEII-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 421.59, ALogP 3.38, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCCCC2)Cc2ccccc2C1
InChIKey: XEVQOZLKZWXEIC-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.52, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCCCC1
InChIKey: UUEIVVRUIDYVKY-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.51, ALogP 2.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): O=C(NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O)c1ccccc1
InChIKey: MDVFUMJBIBNOQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 443.47, ALogP 4.98, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: OMYGRKDVWQTYOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 12860 nM (pChEMBL 4.889999866485596)
Descriptors: MW 491.95, ALogP 5.57, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: SAHCXQRYOHADIJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 17520 nM (pChEMBL 4.760000228881836)
Descriptors: MW 507.95, ALogP 5.4, HBA 4, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: CCERLVBAFHIACY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 27250 nM (pChEMBL 4.570000171661377)
Descriptors: MW 471.53, ALogP 5.3, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: RSYBBAMATGHJRC-RVDMUPIBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 18880 nM (pChEMBL 4.71999979019165)
Descriptors: MW 469.51, ALogP 5.38, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccccc1F)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: RMQATBQWGNSBOS-WYMLVPIESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 487.5, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: MJDYIONLNFPARI-UKTHLTGXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 487.5, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: PKWDAQOUGNOSIH-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 487.5, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: FQVWUUJRODLBNO-WYMLVPIESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 503.96, ALogP 6.04, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: ZEYATNRWXGLTLA-UKTHLTGXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 503.96, ALogP 6.04, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): Cc1cc(CC2SC(=O)NC2=O)cc(C)c1O
InChIKey: OOTSAFIQXKKJRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 26230 nM (pChEMBL 4.579999923706055)
Descriptors: MW 251.31, ALogP 1.9, HBA 4, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cc(C)cc(CC2SC(=O)NC2=O)c1
InChIKey: HCBNBUGGNLNUTK-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 235.31, ALogP 2.2, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1NC(=O)C(Cc2ccc3c(c2)OC(F)(F)O3)S1
InChIKey: WUVOPWZSHALYFZ-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 287.24, ALogP 1.9, HBA 5, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): CN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIKey: WGWHJLDAXAFZNG-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 235.33, ALogP 2.52, HBA 3, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S
InChIKey: LBRYJAAWKRWXCV-RMKNXTFCSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.78, ALogP 3.17, HBA 3, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc(Br)c2)S1
InChIKey: ULWSONREDISANN-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 67310 nM (pChEMBL 4.170000076293945)
Descriptors: MW 284.13, ALogP 2.77, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)c(OC)cc1O
InChIKey: UFTHKGPBVJJXLR-ONNFQVAWSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.36, ALogP 1.9, HBA 6, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIKey: MGSYHFSSOOVWOY-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 293.37, ALogP 2.36, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccncc2)S1
InChIKey: SNBCHQYHZKXQQY-FNORWQNLSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 22270 nM (pChEMBL 4.650000095367432)
Descriptors: MW 206.23, ALogP 1.41, HBA 4, HBD 1, PSA 59.06, QED 0.71
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccncc1
InChIKey: KNTSNHQKRQFSSZ-FNORWQNLSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 222.29, ALogP 1.57, HBA 4, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): O=C(/C=C1/SC(=O)NC1=O)Nc1ccccc1
InChIKey: NAXSBLRSPVANEC-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 35260 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.26, ALogP 1.49, HBA 4, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): O=C(/C=C1/SC(=O)NC1=O)Nc1cccc(O)c1
InChIKey: LNNAUULOSPUWQC-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 35260 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.26, ALogP 1.2, HBA 5, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: FUCKCIVGBCBZNP-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.95, ALogP 0.87, HBA 9, HBD 3, PSA 135.68, QED 0.48
Compound (SMILES): O=C(NC1CCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: QLCGDDRWUOCRBA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.5, ALogP 4.51, HBA 5, HBD 1, PSA 84.15, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)c(Cl)c1
InChIKey: WXOHMPHFRABETA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 511.99, ALogP 4.75, HBA 7, HBD 1, PSA 118.29, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)c1
InChIKey: AEWZNGLUOQGXNX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 511.99, ALogP 4.75, HBA 7, HBD 1, PSA 118.29, QED 0.42
Compound (SMILES): N#Cc1ccc(Cl)c(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)c1
InChIKey: ZTIRKTPQXOLPGV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 458.91, ALogP 5.22, HBA 6, HBD 1, PSA 107.94, QED 0.45
Compound (SMILES): COc1cc2ccccc2nc1-c1noc(C2CCN(C(=O)Nc3ccccc3Cl)CC2)n1
InChIKey: AGQWQTRMTRWJCA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.93, ALogP 5.36, HBA 6, HBD 1, PSA 93.38, QED 0.44
Compound (SMILES): COc1cc(-c2noc(C3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)nc2ccccc12
InChIKey: KOJZFAOMTZYKMG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.93, ALogP 5.36, HBA 6, HBD 1, PSA 93.38, QED 0.44
Compound (SMILES): COc1cccc2nc(-c3noc(C4CCN(C(=O)Nc5ccccc5Cl)CC4)n3)ccc12
InChIKey: WZADUESWGFADNA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.93, ALogP 5.36, HBA 6, HBD 1, PSA 93.38, QED 0.44
Compound (SMILES): COc1ccc2ccc(-c3noc(C4CCN(C(=O)Nc5ccccc5Cl)CC4)n3)nc2c1
InChIKey: YOCHUUKSZRQQCS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.93, ALogP 5.36, HBA 6, HBD 1, PSA 93.38, QED 0.44
Compound (SMILES): O=C(NC1CCOCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: LJXKYUNRCAMCHN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 407.47, ALogP 3.35, HBA 6, HBD 1, PSA 93.38, QED 0.72
Compound (SMILES): O=C(NC1CCNCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: XDTXKPLMKRTSIC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.49, ALogP 2.93, HBA 6, HBD 2, PSA 96.18, QED 0.69
Compound (SMILES): CC(=O)N1CCC(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CC1
InChIKey: RPVKKSGGRLMPCY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.53, ALogP 3.18, HBA 6, HBD 1, PSA 104.46, QED 0.66
Compound (SMILES): O=C(NC1CC[S+]([O-])CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: YRYHDLNNTVFXCZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 439.54, ALogP 3.08, HBA 6, HBD 1, PSA 107.21, QED 0.63
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NMEMIWRPMNAKKF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.54, ALogP 2.75, HBA 7, HBD 1, PSA 118.29, QED 0.64
Compound (SMILES): O=C(NC1CCC(F)(F)CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: HWSXWJHFTYMARD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.48, ALogP 4.75, HBA 5, HBD 1, PSA 84.15, QED 0.63
Compound (SMILES): Cn1c(-c2noc(C3CCN(C(=O)NC4CCCCC4)CC3)n2)nc2ccccc21
InChIKey: PITXZQYNTGERNV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.51, ALogP 3.85, HBA 6, HBD 1, PSA 89.08, QED 0.71
Compound (SMILES): Cn1c(-c2noc(C3CCN(C(=O)NC4CCS(=O)(=O)CC4)CC3)n2)nc2ccccc21
InChIKey: RNGVNDDVEJCTNU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 458.54, ALogP 2.09, HBA 8, HBD 1, PSA 123.22, QED 0.64
Compound (SMILES): Cn1c(-c2noc(N3CCN(C(=O)NC4CCCCC4)CC3)n2)nc2ccccc21
InChIKey: TZRJKDHJICAYCR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 1, PSA 92.32, QED 0.72
Compound (SMILES): Cn1c(-c2noc(N3CCN(C(=O)NC4CCC(F)(F)CC4)CC3)n2)nc2ccccc21
InChIKey: SRIWAHGIFFDHPA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.47, ALogP 3.03, HBA 7, HBD 1, PSA 92.32, QED 0.67
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: JYXOBNUYKRNJJO-UHFFFAOYSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.49, ALogP 3.45, HBA 6, HBD 1, PSA 87.39, QED 0.72
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ATOGVRKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1637.91
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: OZLBZTVVEQQRSA-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.84, HBA 5, HBD 2, PSA 88.1, QED 0.59
Compound (SMILES): CN1C[C@@H](COc2ccc(S(=O)(=O)Nc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: XUIPDSGIGVEFEK-FQEVSTJZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.53, ALogP 3.39, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): CN1C[C@@H](COc2ccc(NC(=O)c3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: XBQDNUNBWGAMTQ-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.84, HBA 5, HBD 2, PSA 88.1, QED 0.59
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)N(C)c3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: FEGSJJBRMHDBTF-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.5, ALogP 3.87, HBA 5, HBD 1, PSA 79.31, QED 0.59
Compound (SMILES): CCN(C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1)c1cccc(CC(=O)O)c1
InChIKey: BJVBKRYJOXRBAD-QHCPKHFHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.53, ALogP 4.26, HBA 5, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: ITVNLYSUGGIKNZ-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.5, ALogP 4.15, HBA 5, HBD 2, PSA 88.1, QED 0.57
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cccc(CC(=O)O)c3)c(Cl)c2)Oc2ccccc21
InChIKey: FMADXGQIHYZRHF-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 466.92, ALogP 4.5, HBA 5, HBD 2, PSA 88.1, QED 0.53
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIKey: BXGGCTPCRSAPDB-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54