lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(OCCCCCN2CCNCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: UDVJSYFVWSYVIP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 440.63, ALogP 4.23, HBA 4, HBD 3, PSA 65.63, QED 0.5
Compound (SMILES): CN1CCN(CCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: QIXJQVMLOUNTMX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 412.58, ALogP 3.4, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): CN1CCN(CCCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: MYBKLMIOOHTTLI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 454.66, ALogP 4.57, HBA 4, HBD 2, PSA 56.84, QED 0.54
Compound (SMILES): CC(=O)N1CCN(CCCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: BLHCFAVETBBSOU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 482.67, ALogP 4.49, HBA 4, HBD 2, PSA 73.91, QED 0.51
Compound (SMILES): CC(=O)N1CCN(CCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: BQWJKSUUGMQCIO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.59, ALogP 3.32, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: PWRSSNXGDGULLF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 498.67, ALogP 4.71, HBA 5, HBD 2, PSA 83.14, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: FDDMWKKKEUOHTA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 540.75, ALogP 5.88, HBA 5, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: WDAUQWAZXNSETB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 512.7, ALogP 5.1, HBA 5, HBD 2, PSA 83.14, QED 0.5
Compound (SMILES): O=C(Nc1cccc(OCCCCN2CCN(C(=O)C(F)(F)F)CC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: YQXPUEMRFDXDCW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 522.61, ALogP 4.64, HBA 4, HBD 2, PSA 73.91, QED 0.49
Compound (SMILES): O=C(Nc1cccc(OCCCCN2CCN(C(=O)CCl)CC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: PLLOPPVHMUOHRP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 503.09, ALogP 4.32, HBA 4, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCN(CCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: JBNIQURVWZJAOQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.7, ALogP 3.51, HBA 5, HBD 2, PSA 90.98, QED 0.5
Compound (SMILES): COc1cc(C(=O)N2CCN(CCCCOc3cccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)c3)CC2)cc(OC)c1OC
InChIKey: JZIRKNZVHPPKMT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 620.79, ALogP 5.42, HBA 7, HBD 2, PSA 101.6, QED 0.31
Compound (SMILES): O=C(Nc1cccc(OCCCCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: OVZSVZAKIFUAKO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 598.71, ALogP 6.41, HBA 4, HBD 2, PSA 73.91, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CCCCOc3cccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)c3)CC2)cc1
InChIKey: ZNRWTZCXNIEBRG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 580.8, ALogP 5.25, HBA 5, HBD 2, PSA 90.98, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FHTLJCQFEZNOSQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 512.7, ALogP 5.1, HBA 5, HBD 2, PSA 83.14, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HXGICNFQYMJEMV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 526.72, ALogP 5.49, HBA 5, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: QBHOJOZHMOMXHJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 512.7, ALogP 5.1, HBA 5, HBD 2, PSA 83.14, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: PMJBVBFVYDDZBH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.72, ALogP 5.49, HBA 5, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: LRFVSHVAQRCXJH-WEZIJMHWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 648.82, ALogP 7.33, HBA 6, HBD 4, PSA 138.21, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](O)CP(=O)(O)O
InChIKey: LRFVSHVAQRCXJH-CQTOTRCISA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 648.82, ALogP 7.33, HBA 6, HBD 4, PSA 138.21, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: JIPHEQXXLRCPTP-ACHIHNKUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 589.75, ALogP 7.31, HBA 4, HBD 4, PSA 116.09, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CP(=O)(O)O
InChIKey: JIPHEQXXLRCPTP-AJQTZOPKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 589.75, ALogP 7.31, HBA 4, HBD 4, PSA 116.09, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: WVTXNQGXQGFWGB-CONSDPRKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 590.74, ALogP 6.71, HBA 5, HBD 4, PSA 128.98, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CP(=O)(O)O
InChIKey: WVTXNQGXQGFWGB-IOWSJCHKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 590.74, ALogP 6.71, HBA 5, HBD 4, PSA 128.98, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OC)ccn2)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: JHHFRNSKHSKNFZ-ACHIHNKUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 620.77, ALogP 6.72, HBA 6, HBD 4, PSA 138.21, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OC)ccn2)cc1)[C@H](O)CP(=O)(O)O
InChIKey: JHHFRNSKHSKNFZ-AJQTZOPKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 620.77, ALogP 6.72, HBA 6, HBD 4, PSA 138.21, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)cc2C)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: TYVRXDLFRRTDOW-WEZIJMHWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 618.8, ALogP 7.32, HBA 5, HBD 4, PSA 128.98, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OCC)c2C)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: YPJATZKRUQQKOR-TWJUONSBSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 662.85, ALogP 7.72, HBA 6, HBD 4, PSA 138.21, QED 0.06
Compound (SMILES): O=c1oc(-c2ccccc2)ns1
InChIKey: NDAURKDIFHXVHE-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi triosephosphate isomerase after 2 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 179.2, ALogP 1.76, HBA 4, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC(C)C)c2C)cc1)[C@H](O)CP(=O)(O)O
InChIKey: MZTFIWJUKLAGOP-QWOOXDRHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 676.88, ALogP 8.11, HBA 6, HBD 4, PSA 138.21, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OCC)c2C)cc1)[C@H](O)CP(=O)(O)O
InChIKey: YPJATZKRUQQKOR-UZNNEEJFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 662.85, ALogP 7.72, HBA 6, HBD 4, PSA 138.21, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC(C)C)c2C)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: MZTFIWJUKLAGOP-LRHLLKFHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 676.88, ALogP 8.11, HBA 6, HBD 4, PSA 138.21, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: FUTZVAJLUKDWAV-ACHIHNKUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 688.77, ALogP 7.65, HBA 6, HBD 4, PSA 138.21, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)[C@H](O)CP(=O)(O)O
InChIKey: FUTZVAJLUKDWAV-AJQTZOPKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 688.77, ALogP 7.65, HBA 6, HBD 4, PSA 138.21, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(C)cc2C)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: HZKOPHPEOMSYFW-HEVIKAOCSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 617.81, ALogP 7.93, HBA 4, HBD 4, PSA 116.09, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(C)cc2C)cc1)[C@H](O)CP(=O)(O)O
InChIKey: HZKOPHPEOMSYFW-SZAHLOSFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 617.81, ALogP 7.93, HBA 4, HBD 4, PSA 116.09, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)c(OC)c(C)c2)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: HCRXIHNNLXWGPF-HEVIKAOCSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 647.83, ALogP 7.94, HBA 5, HBD 4, PSA 125.32, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)c(OC)c(C)c2)cc1)[C@H](O)CP(=O)(O)O
InChIKey: HCRXIHNNLXWGPF-SZAHLOSFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 647.83, ALogP 7.94, HBA 5, HBD 4, PSA 125.32, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: LBKGTEOYGAYPLT-HEVIKAOCSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 617.81, ALogP 7.93, HBA 4, HBD 4, PSA 116.09, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: XWCFATUQAGBKJT-LQJZCPKCSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 633.81, ALogP 7.63, HBA 5, HBD 4, PSA 125.32, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)[C@H](O)CP(=O)(O)O
InChIKey: XWCFATUQAGBKJT-JHOUSYSJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 633.81, ALogP 7.63, HBA 5, HBD 4, PSA 125.32, QED 0.07
Compound (SMILES): O=C1S/C(=C\c2cccc(B(O)O)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: DXZWRALNNQXYHE-DHDCSXOGSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline release from LPC using lysophosphatidylcholine as substrate
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 357.17
Compound (SMILES): O=C(O)c1cccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIKey: QOPAXITVPOJESI-DHDCSXOGSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline release from LPC using lysophosphatidylcholine as substrate
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 357.36, ALogP 3.76, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCC(=O)Nc1ccc(CP(=O)(O)O)cc1
InChIKey: OUXAHVRWFHOKHY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline release from LPC using lysophosphatidylcholine as substrate
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 397.5, ALogP 6, HBA 2, HBD 3, PSA 86.63, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)(O)O
InChIKey: PFFHBTVVORAHDE-BGERDNNASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotoxin assessed as choline release from LPC using lysophosphatidylcholine as substrate
Measurement: Ki = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 515.47, ALogP 6.44, HBA 4, HBD 3, PSA 104.06, QED 0.07
Compound (SMILES): Cc1cn(C/C=C/CN2C(=O)c3cccc4cccc2c34)c(=O)[nH]c1=O
InChIKey: QZCGIHOVXKABID-NSCUHMNNSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 347.37, ALogP 2.21, HBA 4, HBD 1, PSA 75.17, QED 0.74
Compound (SMILES): Cc1cn(C/C=C/CN2c3cccc4cccc(c34)S2(=O)=O)c(=O)[nH]c1=O
InChIKey: LDUUVXSTHWVZQG-NSCUHMNNSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.43, ALogP 1.76, HBA 5, HBD 1, PSA 92.24, QED 0.7
Compound (SMILES): Cc1cn(C/C=C/Cn2c(=O)n3c4c(cccc42)CCC3)c(=O)[nH]c1=O
InChIKey: LLOATGDFTBNRDZ-NSCUHMNNSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 352.39, ALogP 1.16, HBA 6, HBD 1, PSA 81.79, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)C[C@H](O)CO)cc1
InChIKey: FAJZOFHZLDUFEM-VIFPVBQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorimetric assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.35, ALogP -1.46, HBA 7, HBD 4, PSA 136.4, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@H](CO)C(=O)NO)cc1
InChIKey: VDUBALDTEGAJSW-JOYOIKCWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorimetric assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 364.38, ALogP -2.09, HBA 8, HBD 5, PSA 156.63, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)NO)cc1
InChIKey: PCRITYAGTCCZEK-SECBINFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorimetric assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 290.3, ALogP -1.16, HBA 6, HBD 4, PSA 124.96, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@@H](C)O)cc1
InChIKey: YNIHTMMJQXUNPE-GMSGAONNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorimetric assay
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 304.32, ALogP -0.77, HBA 6, HBD 4, PSA 124.96, QED 0.4
Compound (SMILES): O=C(CN(CCO)S(=O)(=O)c1ccc(F)cc1)NO
InChIKey: KHCZZISCPQRODX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorimetric assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 292.29, ALogP -0.69, HBA 5, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): O=C(CN(C[C@H](O)CO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: OEHVKBKRRIUTOR-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorimetric assay
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 380.42, ALogP 0.2, HBA 6, HBD 4, PSA 127.17, QED 0.38
Compound (SMILES): Cl.c1ccc2c(N=C3NCCN3)n[nH]c2c1
InChIKey: MSYWDLFJDMREGG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brain membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 133.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 201.23, ALogP 0.74, HBA 2, HBD 3, PSA 65.1, QED 0.64
Compound (SMILES): Brc1cccc2[nH]nc(N=C3NCCN3)c12.Cl
InChIKey: LORCKFRPHFMCRB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brain membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 280.13, ALogP 1.51, HBA 2, HBD 3, PSA 65.1, QED 0.74
Compound (SMILES): Cl.Clc1cccc2[nH]nc(N=C3NCCN3)c12
InChIKey: XDWACKVIRRKDJY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brain membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 235.68, ALogP 1.4, HBA 2, HBD 3, PSA 65.1, QED 0.7
Compound (SMILES): Cc1cccc2[nH]nc(N=C3NCCN3)c12.Cl
InChIKey: RZNCNCRCWCXHGB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brain membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 132.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 215.26, ALogP 1.05, HBA 2, HBD 3, PSA 65.1, QED 0.67
Compound (SMILES): COc1cccc2[nH]nc(N=C3NCCN3)c12.Cl
InChIKey: SODTUAUNQIZTCG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brain membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 231.26, ALogP 0.75, HBA 3, HBD 3, PSA 74.33, QED 0.71
Compound (SMILES): Cl.Clc1ccc2[nH]nc(N=C3NCCN3)c2c1
InChIKey: ASTOSGBWHLXFFR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brain membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 235.68, ALogP 1.4, HBA 2, HBD 3, PSA 65.1, QED 0.7
Compound (SMILES): Cc1ccc2[nH]nc(N=C3NCCN3)c2c1.Cl
InChIKey: YZJRFMGVENOXDZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brain membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 215.26, ALogP 1.05, HBA 2, HBD 3, PSA 65.1, QED 0.67
Compound (SMILES): COc1ccc2[nH]nc(N=C3NCCN3)c2c1.Cl
InChIKey: NZYCKKPOAPBYEC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brain membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 9910 nM (pChEMBL 5)
Descriptors: MW 231.26, ALogP 0.75, HBA 3, HBD 3, PSA 74.33, QED 0.71
Compound (SMILES): Cl.Clc1ccc2c(N=C3NCCN3)n[nH]c2c1
InChIKey: GPHZBMUZIYLGFW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brain membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 235.68, ALogP 1.4, HBA 2, HBD 3, PSA 65.1, QED 0.7
Compound (SMILES): Cc1ccc2c(N=C3NCCN3)n[nH]c2c1.Cl
InChIKey: QTHCZRXTFWGUEF-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brain membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 215.26, ALogP 1.05, HBA 2, HBD 3, PSA 65.1, QED 0.67
Compound (SMILES): Cl.Clc1cccc2c(N=C3NCCN3)n[nH]c12
InChIKey: VNOAFBPFZCXWHI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brain membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 235.68, ALogP 1.4, HBA 2, HBD 3, PSA 65.1, QED 0.7
Compound (SMILES): Clc1cccc2cnn(N=C3NCCN3)c12
InChIKey: QANNWEVJDHKTEL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant alpha2A adrenergic receptor expressed in CHO cells assessed as induction of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 235.68, ALogP 1, HBA 3, HBD 2, PSA 54.24, QED 0.78
Compound (SMILES): COC(=O)[C@H](c1cccc(I)c1)[C@H]1CCCCN1
InChIKey: OFLGSFKBBRGLOC-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.21, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1Cc1ccc(N=[N+]=[N-])cc1
InChIKey: PLSLYUFKIKYVII-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells
Measurement: IC50 = 2764 nM (pChEMBL 5.559999942779541)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1Cc1cccc(N=[N+]=[N-])c1
InChIKey: LKXBBIBINAVJJG-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells
Measurement: IC50 = 7966 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-]
InChIKey: FAWDXIDAVOHYQT-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COC(=O)[C@H](c1cccc(I)c1)[C@H]1CCCCN1Cc1ccc(N=[N+]=[N-])cc1
InChIKey: DNRTUAFNYBLJFW-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells
Measurement: IC50 = 1828 nM (pChEMBL 5.739999771118164)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COC(=O)[C@H](c1cccc(I)c1)[C@H]1CCCCN1Cc1cccc(N=[N+]=[N-])c1
InChIKey: IZDPHHLEXGFTPC-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells
Measurement: IC50 = 4627 nM (pChEMBL 5.329999923706055)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COC(=O)[C@H](c1cccc(I)c1)[C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-]
InChIKey: KZDQUVCATILJRB-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells
Measurement: IC50 = 2696 nM (pChEMBL 5.570000171661377)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COc1ccc(C(=O)c2cc(C)cn2C/C=C/c2ccc(Cl)cc2C(=O)NS(C)(=O)=O)cc1
InChIKey: JQXCBYDVKZBFFH-SNAWJCMRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in COS-1 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 486.98, ALogP 4.09, HBA 6, HBD 1, PSA 94.47, QED 0.48
Compound (SMILES): COc1ccc(C(=O)c2cccn2C/C=C/c2cccc(CC(=O)O)c2)cc1
InChIKey: PNYLWCJKWHGREU-XVNBXDOJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in COS-1 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.42, ALogP 4.07, HBA 4, HBD 1, PSA 68.53, QED 0.6
Compound (SMILES): COc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1
InChIKey: NALUVLBHFBHXBU-ZZXKWVIFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in COS-1 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.42, ALogP 3.9, HBA 5, HBD 1, PSA 77.76, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1
InChIKey: CNBLGGYQBCKUKJ-ZZXKWVIFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha ligand binding domain expressed in COS-1 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 375.42, ALogP 4.2, HBA 4, HBD 1, PSA 68.53, QED 0.6
Compound (SMILES): CCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ZBUKLPRLOKVWJG-JBDRJPRFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat small intestine maltase after 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: DPMOGEIHEVCZMA-XKNYDFJKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat small intestine maltase after 30 mins
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 203.28, ALogP -0.38, HBA 4, HBD 4, PSA 72.72, QED 0.46
Compound (SMILES): CCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: QMSPEQOEFDFBDC-NAKRPEOUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat small intestine maltase after 30 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 217.31, ALogP 0.01, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ZHCDSIQDIBIMCV-BJDJZHNGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat small intestine maltase after 30 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 231.34, ALogP 0.4, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): CCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: SDYXGHBDCJJNMV-CYDGBPFRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat small intestine maltase after 30 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 245.36, ALogP 0.79, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): CCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: DRNPXCOTCYRPEY-XUXIUFHCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat small intestine maltase after 30 mins
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 259.39, ALogP 1.18, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: OMRHAMJXOJCJAO-AJNGGQMLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat small intestine maltase after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 273.42, ALogP 1.57, HBA 4, HBD 4, PSA 72.72, QED 0.46
Compound (SMILES): CCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ZFHPRXXBOYYMCJ-VGWMRTNUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat small intestine maltase after 30 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 287.44, ALogP 1.96, HBA 4, HBD 4, PSA 72.72, QED 0.44
Compound (SMILES): CCCC[C@H]1[C@H](O)[C@@H](O)[C@H](CO)N1CCCC
InChIKey: LSHRFJUJUFOCMZ-CYDGBPFRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat small intestine maltase after 30 mins
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.36, ALogP 0.74, HBA 4, HBD 3, PSA 63.93, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC.Cl
InChIKey: MJLLZROGIFJFJJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Oc3ccncc3)cc2)s1
InChIKey: PHUFFFZBIRHVHZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 528.66, ALogP 4.75, HBA 7, HBD 2, PSA 117.7, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Oc3cccnc3)cc2)s1
InChIKey: IQIJOKPZBCRKAR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 528.66, ALogP 4.75, HBA 7, HBD 2, PSA 117.7, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3oc4cccnc4c3c2)s1
InChIKey: JOPDDXGTNBLNJT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 526.64, ALogP 4.85, HBA 7, HBD 2, PSA 121.61, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Oc3ccccc3)cc2)s1
InChIKey: WDCHMXJGOQSROJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 527.67, ALogP 5.35, HBA 6, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): COc1ccccc1Oc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCS(=O)(=O)CC2)cc1
InChIKey: YCMSDJXEINDWCN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 557.69, ALogP 5.36, HBA 7, HBD 2, PSA 114.04, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Oc3ccccc3F)cc2)s1
InChIKey: TWAQUFBOHRQUBW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 545.66, ALogP 5.49, HBA 6, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): Cc1c(O)cccc1NC(=O)Nc1sc(C(C)(C)C)cc1C(=O)N1CCS(=O)(=O)CC1
InChIKey: IUPGSJDDQAOBEB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.6, ALogP 3.57, HBA 6, HBD 3, PSA 115.81, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1
InChIKey: USBDTRWCIPAWFE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 475.6, ALogP 3.44, HBA 6, HBD 3, PSA 124.26, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc2[nH]ncc2c1
InChIKey: QUNYYWCMQDEBCS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1 in ribosomal protein S6 by whole cell assay
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 428.56, ALogP 3.86, HBA 5, HBD 4, PSA 102.15, QED 0.48
Compound (SMILES): CC(C)c1cc(C(=O)NCCN(C)C)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1
InChIKey: SROTXKAEQHZNHG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 414.54, ALogP 3.68, HBA 5, HBD 4, PSA 102.15, QED 0.47
Compound (SMILES): CCc1cc(C(=O)NCCN(C)C)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1
InChIKey: QFGCQCFXKMGTJF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 400.51, ALogP 3.12, HBA 5, HBD 4, PSA 102.15, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)c1cc(C2CC2)sc1NC(=O)Nc1ccc2[nH]ncc2c1
InChIKey: QAZPYDHMKKHIGF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 412.52, ALogP 3.44, HBA 5, HBD 4, PSA 102.15, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccc3[nH]ncc3c2)s1
InChIKey: VCMFTYZQQOPGHM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 314.41, ALogP 4.57, HBA 3, HBD 3, PSA 69.81, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(C(=O)O)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1
InChIKey: BSRFCMMJUFQEOX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 358.42, ALogP 4.26, HBA 4, HBD 4, PSA 107.11, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(C(=O)NC2CC2)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1
InChIKey: CKEFKLKYCNGDMN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1 in ribosomal protein S6 by whole cell assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 397.5, ALogP 4.46, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): COCCNC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc2[nH]ncc2c1
InChIKey: MYXPVTHRAONUPM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.52, ALogP 3.94, HBA 5, HBD 4, PSA 108.14, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCO)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1
InChIKey: HABLDKGVGUOHTL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 401.49, ALogP 3.29, HBA 5, HBD 5, PSA 119.14, QED 0.45
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cnccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XEKVJMPQTXWWOQ-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 6725 nM (pChEMBL 5.170000076293945)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccncc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YMLRDCWFYCGDMG-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: HLWCJDUVRWNSEA-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BGWMCYCHLWPGRV-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 451.91, ALogP 3.09, HBA 5, HBD 1, PSA 92.5, QED 0.6
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccc(F)cc4)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YYSOPQXCDUWSPV-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 511.55, ALogP 4.24, HBA 5, HBD 1, PSA 92.5, QED 0.42
Compound (SMILES): C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIKey: YCLHCCNXVIOFPI-RHSMWYFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 409.46, ALogP 3.38, HBA 4, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): C[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIKey: YCLHCCNXVIOFPI-WMLDXEAASA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.46, ALogP 3.38, HBA 4, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): CN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: MKBQEFGSEWRCKX-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 423.49, ALogP 3.55, HBA 4, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: WEVBYBXURYFREE-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 421.47, ALogP 3.31, HBA 4, HBD 1, PSA 75.43, QED 0.69
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1(C)C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: UILSBGCHDOPRQV-QOBPCVTDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 449.53, ALogP 3.94, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: XJXZIBHKBKXCGX-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.5, ALogP 3.7, HBA 4, HBD 1, PSA 75.43, QED 0.66