lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCNCC2)n1
InChIKey: UYXWQSZIUMRFIW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 247.35, ALogP 1.13, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CCCC3)nc(N)n2)C1
InChIKey: JVAPCPQDDCZQRB-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 261.37, ALogP 1.51, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): CN[C@H]1CCN(c2cc(C3CCCC3)nc(N)n2)C1
InChIKey: JVAPCPQDDCZQRB-NSHDSACASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 261.37, ALogP 1.51, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CC[C@@H](N)C2)n1
InChIKey: IOYMEVXWUXSZAX-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 247.35, ALogP 1.25, HBA 5, HBD 2, PSA 81.06, QED 0.82
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CC[C@H](N)C2)n1
InChIKey: IOYMEVXWUXSZAX-JTQLQIEISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 247.35, ALogP 1.25, HBA 5, HBD 2, PSA 81.06, QED 0.82
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CC(N)C2)n1
InChIKey: DMQGRIJTXNTELD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 233.32, ALogP 0.86, HBA 5, HBD 2, PSA 81.06, QED 0.79
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCC[C@@H](N)C2)n1
InChIKey: TXLNGXOHBQBFGK-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 261.37, ALogP 1.64, HBA 5, HBD 2, PSA 81.06, QED 0.85
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2C[C@H]3CCCN[C@H]3C2)n1
InChIKey: IJGBPZUPXXTBBG-OCCSQVGLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 287.41, ALogP 1.9, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2C[C@H]3CCN[C@H]3C2)n1
InChIKey: WWLWSAHRMZWXPB-YPMHNXCESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 273.38, ALogP 1.51, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): CN1C[C@@H]2CN(c3cc(C4CCCC4)nc(N)n3)C[C@@H]2C1
InChIKey: BOZHGGFYHRCPMG-BETUJISGSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 287.41, ALogP 1.71, HBA 5, HBD 1, PSA 58.28, QED 0.9
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: KFFPHZHAEKBUBL-TXEJJXNPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 273.38, ALogP 1.37, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCC3(CCCN3)C2)n1
InChIKey: BJCCJZOEFDQQHO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 287.41, ALogP 2.05, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): CN[C@H]1CN(c2cc(C3CCCC3)nc(N)n2)C[C@@H]1O
InChIKey: ADNLUQHYCDGVML-RYUDHWBXSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 277.37, ALogP 0.49, HBA 6, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2C[C@H]3NCCO[C@@H]3C2)n1
InChIKey: MAKOJAOOBNXDOF-CHWSQXEVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 289.38, ALogP 0.89, HBA 6, HBD 2, PSA 76.3, QED 0.84
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2C[C@@H]3NCCO[C@@H]3C2)n1
InChIKey: MAKOJAOOBNXDOF-QWHCGFSZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 289.38, ALogP 0.89, HBA 6, HBD 2, PSA 76.3, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2cc(C)nc(N)n2)C1
InChIKey: UXYSHWULOBYLDA-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 207.28, ALogP 0.17, HBA 5, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): CCc1cc(N2CC[C@@H](NC)C2)nc(N)n1
InChIKey: YTSCCHQLULFXJD-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 221.31, ALogP 0.42, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): CCc1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: AZBCGUPNGHWKDL-SSDOTTSWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 207.28, ALogP 0.16, HBA 5, HBD 2, PSA 81.06, QED 0.72
Compound (SMILES): CN[C@@H]1CCN(c2cc(C(C)C)nc(N)n2)C1
InChIKey: MPMKEVCRBCBJMY-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 235.34, ALogP 0.98, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CCCCc1cc(N2CC[C@@H](NC)C2)nc(N)n1
InChIKey: AAINEFSCHYZRDZ-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 249.36, ALogP 1.2, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2cc(Cc3ccccc3)nc(N)n2)C1
InChIKey: QYMGHIAMJHEVHC-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 283.38, ALogP 1.45, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): Nc1nc(Cc2ccccc2)cc(N2CC[C@@H](N)C2)n1
InChIKey: RHWLGGMQMOADRO-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 269.35, ALogP 1.19, HBA 5, HBD 2, PSA 81.06, QED 0.87
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CC3)nc(N)n2)C1
InChIKey: DNUJGUITKFDBAL-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 233.32, ALogP 0.73, HBA 5, HBD 2, PSA 67.07, QED 0.81
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CCC3)nc(N)n2)C1
InChIKey: CEDPAKWFXHNETN-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 247.35, ALogP 1.12, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CCCCC3)nc(N)n2)C1
InChIKey: YGIIEYJCEMDSRT-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 275.4, ALogP 1.9, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): CN[C@@H]1CCN(c2cc(C(C)(C)C)nc(N)n2)C1
InChIKey: VMMSSXXGEPOROQ-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 249.36, ALogP 1.15, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: KOFSTHKYIBCVEC-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 235.33, ALogP 0.89, HBA 5, HBD 2, PSA 81.06, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(c2cc(C34CC5CC(CC(C5)C3)C4)nc(N)n2)C1
InChIKey: OSRIFGUDXAOACA-BCFZYGEVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 327.48, ALogP 2.32, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc(C)c2C)C1
InChIKey: HPSGKSCELIIDOB-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 221.31, ALogP 0.47, HBA 5, HBD 2, PSA 67.07, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCC3)C1
InChIKey: HPHJKTSBAPAIAW-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 233.32, ALogP 0.35, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCC3)C1
InChIKey: ZWSSEDGUWNMSRJ-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 247.35, ALogP 0.74, HBA 5, HBD 2, PSA 67.07, QED 0.81
Compound (SMILES): CN[C@@H]1CCN(c2cc(Cl)nc(N)n2)C1
InChIKey: CABLMXPICRUENA-ZCFIWIBFSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 227.7, ALogP 0.51, HBA 5, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): CN[C@@H]1CCN(c2cc(C(F)(F)F)nc(N)n2)C1
InChIKey: ZSNJGYMDDSYJHS-ZCFIWIBFSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.25, ALogP 0.88, HBA 5, HBD 2, PSA 67.07, QED 0.83
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N2CC[C@@H](C(=O)O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: VZZITKBMNYFVPR-OQZRLNFTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 677.69, ALogP 6.37, HBA 5, HBD 1, PSA 112.06, QED 0.33
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N2CC[C@H](C(=O)O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: VZZITKBMNYFVPR-RHWDBWQKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 677.69, ALogP 6.37, HBA 5, HBD 1, PSA 112.06, QED 0.33
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccccn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: UNKIPWCTGDLSKY-MMYUMUNASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 613.65, ALogP 7.69, HBA 4, HBD 0, PSA 67.34, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccccc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: AWJWXXHHLFWIPR-XCXSIRTKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 612.66, ALogP 8.29, HBA 3, HBD 0, PSA 54.45, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2cc(C(=O)O)ccn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: GEDLWRDUBQVNGB-JCUDBWTNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 657.66, ALogP 7.38, HBA 5, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nc(CC(=O)O)cs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: XCRGKBIGLYHHMI-HEBVPBOISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 677.72, ALogP 7.38, HBA 6, HBD 1, PSA 104.64, QED 0.24
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2cccc(C(=O)O)n2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: KXFYXOPMGHFDFT-XOEHLWFXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 657.66, ALogP 7.38, HBA 5, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: FZOPKODHJVPVBM-FRCGYQLOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 675.65, ALogP 7.52, HBA 5, HBD 1, PSA 104.64, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(CC(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HDEJTMINIOUGHU-PZAYWHPNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 671.69, ALogP 7.31, HBA 5, HBD 1, PSA 104.64, QED 0.24
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)nc1
InChIKey: ZBBQRZDTFXLMBM-VIFXNLTHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 699.74, ALogP 8.05, HBA 5, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): Cc1nc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O
InChIKey: IJGOXKRIKNRLNK-WLDYPGBFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 671.69, ALogP 7.69, HBA 5, HBD 1, PSA 104.64, QED 0.25
Compound (SMILES): Cc1cc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ncc1C(=O)O
InChIKey: FGEFVHVLJFIHGW-WZZDHPINSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 671.69, ALogP 7.69, HBA 5, HBD 1, PSA 104.64, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: NMPHGOIIKGHVBC-UNVYQVKTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 658.65, ALogP 6.78, HBA 6, HBD 1, PSA 117.53, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: IRXHRNNYERLRSZ-BUXNRPJVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 676.64, ALogP 6.92, HBA 6, HBD 1, PSA 117.53, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2cnc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: ZUQXBAOZHMDZPP-SQBYSBBASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 658.65, ALogP 6.78, HBA 6, HBD 1, PSA 117.53, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: NCCRYPWLIXANJL-WLDYPGBFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 656.67, ALogP 7.99, HBA 4, HBD 1, PSA 91.75, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cn2cc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: URNIBHZXTBEEAS-RBUURGHLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 646.64, ALogP 6.64, HBA 6, HBD 1, PSA 109.57, QED 0.28
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nc(C(=O)O)cs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: JKNAPKZDFAXRMN-JTQASVMASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 663.69, ALogP 7.45, HBA 6, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: IMXWFPHEMCUNGD-LIYLGVFKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 663.69, ALogP 7.45, HBA 6, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)CO)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: SYEJHQQRLZNDAL-GXAGMUTGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 677.72, ALogP 6.92, HBA 7, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: JXPSJUQXEZZOEN-AJRUUFPASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 681.68, ALogP 7.59, HBA 6, HBD 1, PSA 104.64, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nccs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: BRLUWZXCWJPMRO-LQAFYMSYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 637.67, ALogP 7.89, HBA 5, HBD 0, PSA 67.34, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: FRFAHFNWZGNPRP-HEBVPBOISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 677.72, ALogP 7.38, HBA 6, HBD 1, PSA 104.64, QED 0.24
Compound (SMILES): CC(C)(C(=O)O)c1cnc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)s1
InChIKey: GAWODCRVYATSKO-KFBOFYSKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 705.77, ALogP 8.11, HBA 6, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C3(C(=O)O)CC3)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HHQVGGDYUPWBRZ-ZVFFISPPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 703.75, ALogP 7.86, HBA 6, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(F)C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: GETYJEOBBNSQJM-PAFYYSOCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 713.7, ALogP 7.98, HBA 6, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(F)(F)C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: YMBUZVVHJGRMEZ-AJRUUFPASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 731.69, ALogP 8.06, HBA 6, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)o2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: DXESSOIHKFKNRW-CWIPYCOQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 679.64, ALogP 7.05, HBA 6, HBD 1, PSA 117.78, QED 0.24
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nnc(CC(=O)O)[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: SWESMVFNRHMZQJ-KKRKAPGZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 661.65, ALogP 6.04, HBA 6, HBD 2, PSA 133.32, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: MKYSYCAAQKPTKT-HEBVPBOISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 660.66, ALogP 6.64, HBA 5, HBD 2, PSA 120.43, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cn2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OTQRFDJHHZHHNT-OZLMZZSTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 659.63, ALogP 6.72, HBA 6, HBD 1, PSA 113.87, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@](C)(Cc2ccc(C(=O)O)cn2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OTQRFDJHHZHHNT-LNHQPZRBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 659.63, ALogP 6.72, HBA 6, HBD 1, PSA 113.87, QED 0.27
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: UQONPZNBMIQADI-NEUULRRLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 556.51, ALogP 5.47, HBA 5, HBD 1, PSA 100.98, QED 0.46
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@](C)(Cc2ccc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PNBIDSMJDDJULQ-XWJIURCXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 657.66, ALogP 7.38, HBA 5, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): O=C1c2oc3cc(O)c(O)cc3c2C(=O)c2oc3cc(O)c(O)cc3c21
InChIKey: PDICCECAPKBDBB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 352.25, ALogP 2.78, HBA 8, HBD 4, PSA 141.34, QED 0.31
Compound (SMILES): O=C1C(=O)c2c(oc3cc(O)c(O)cc23)-c2oc3cc(O)c(O)cc3c21
InChIKey: ZWDDWFGODIIHBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 352.25, ALogP 3.05, HBA 8, HBD 4, PSA 141.34, QED 0.28
Compound (SMILES): CC(=O)CC1(O)C(=O)c2c(oc3cc(O)c(O)cc23)-c2oc3cc(O)c(O)cc3c21
InChIKey: YOKUNGSJWHUOJL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 410.33, ALogP 3.03, HBA 9, HBD 5, PSA 161.57, QED 0.31
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MMMRATAUUXFRID-CRNKYVSFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 668.84, ALogP 0.67, HBA 8, HBD 10, PSA 258.77, QED 0.06
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](CCCCN)C(=O)O)c(C)c1
InChIKey: HKAQHNOFQGGZDF-XJYHXZFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.158 nM (pChEMBL 9.800000190734863)
Descriptors: MW 682.87, ALogP 0.98, HBA 8, HBD 10, PSA 258.77, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: FWBKKQMWKRKOEQ-JVVMDBNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.155 nM (pChEMBL 9.8100004196167)
Descriptors: MW 696.89, ALogP 1.48, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): CCc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: VPMPPAOHKTUTJH-XJYHXZFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.0958 nM (pChEMBL 10.020000457763672)
Descriptors: MW 682.87, ALogP 0.92, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XOKJUHKHJMOTKH-JVVMDBNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.109 nM (pChEMBL 9.960000038146973)
Descriptors: MW 690.85, ALogP 1.21, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZVUDQBLUCSEYMI-JVVMDBNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.235 nM (pChEMBL 9.630000114440918)
Descriptors: MW 690.85, ALogP 1.21, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OZUVMQFMTPBKPC-JKWLULBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.0991 nM (pChEMBL 10)
Descriptors: MW 679.82, ALogP 0.53, HBA 8, HBD 11, PSA 274.56, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YHUCQCOKZSACOI-XUJYPJAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 0.143 nM (pChEMBL 9.850000381469727)
Descriptors: MW 640.79, ALogP 0.05, HBA 8, HBD 10, PSA 258.77, QED 0.06
Compound (SMILES): CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1
InChIKey: QVUXOPLABYBCLI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.44, ALogP 3.77, HBA 4, HBD 1, PSA 90.27, QED 0.69
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)nn2)c1
InChIKey: VBWDRCKNBQGDAI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 437.31, ALogP 3.86, HBA 5, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)cnn2)c1
InChIKey: GDYUSSFBUVJSFX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 437.31, ALogP 3.86, HBA 5, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2[nH]ccc12
InChIKey: PFGKQRWHIVJCSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity assessed as reduction in biotin-dUTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.41, ALogP 4.85, HBA 6, HBD 2, PSA 110.41, QED 0.52
Compound (SMILES): O=C1CC(Nc2ccccc2Nc2ccc(N3CCCCC3)nn2)=NN1
InChIKey: VJCJIBKNIYAJEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as conversion of PGH2 to PGF2alpha after 10 mins by EIA
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 351.41, ALogP 2.46, HBA 7, HBD 3, PSA 94.54, QED 0.78
Compound (SMILES): O=C1CC(Nc2ccccc2Nc2ccc(N3CCOCC3)nn2)=NN1
InChIKey: OVBXTCFARXRFSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as conversion of PGH2 to PGF2alpha after 10 mins by EIA
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.39, ALogP 1.3, HBA 8, HBD 3, PSA 103.77, QED 0.76
Compound (SMILES): O=C1CC(Nc2ccccc2Nc2ccc(Nc3ccccc3Cl)nn2)=NN1
InChIKey: UQIVJMGZEVNQOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as conversion of PGH2 to PGF2alpha after 10 mins by EIA
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.84, ALogP 3.86, HBA 7, HBD 4, PSA 103.33, QED 0.52
Compound (SMILES): O=C1CC(Nc2ccccc2Nc2ccc(Nc3ccc(Cl)cc3)nn2)=NN1
InChIKey: VIDOLFNUPIHOTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as conversion of PGH2 to PGF2alpha after 10 mins by EIA
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.84, ALogP 3.86, HBA 7, HBD 4, PSA 103.33, QED 0.52
Compound (SMILES): CNC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)n(-c2ccc(OC)cc2)n1
InChIKey: VOOQIMUIEDWGMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as prostaglandin F2alpha level
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 398.42, ALogP 2.33, HBA 8, HBD 1, PSA 96.73, QED 0.65
Compound (SMILES): CC(O)(c1ccccc1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: CHSYVVJDCZKKDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase p66/p51 after 40 mins by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.36, ALogP 3.35, HBA 5, HBD 2, PSA 81.83, QED 0.77
Compound (SMILES): Cc1ccc(C(C)(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: FFHZNZAKSCGJGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase p66/p51 after 40 mins by spectrophotometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.39, ALogP 3.66, HBA 5, HBD 2, PSA 81.83, QED 0.76
Compound (SMILES): CC(O)(c1cccc(F)c1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YOWNDUAYPNBXFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase p66/p51 after 40 mins by spectrophotometry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.35, ALogP 3.49, HBA 5, HBD 2, PSA 81.83, QED 0.76
Compound (SMILES): CC(O)(c1cccc(Br)c1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: QMBQBYUIJYZSME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase p66/p51 after 40 mins by spectrophotometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.26, ALogP 4.11, HBA 5, HBD 2, PSA 81.83, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
InChIKey: HIVDHOVSADNOOW-KWMCUTETSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.52, ALogP 4.93, HBA 8, HBD 0, PSA 103.99, QED 0.34
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(C3(c4ccccc4)CC3)o2)C1=O
InChIKey: IYSJAKSFBLSTEX-ACSYHNTCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.54, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.36
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1cc2ccccc2nc1Oc1ccccc1
InChIKey: YZFFSSSXLLCPIH-WYMPLXKRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human HER2 cytoplasmic domain (amino acids 676 to 1245) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 430.42, ALogP 3.59, HBA 8, HBD 1, PSA 124.54, QED 0.27
Compound (SMILES): Cc1ccc(Oc2nc3ccccc3cc2/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: RWPGVTRJOVHHSX-BRJLIKDPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human HER2 cytoplasmic domain (amino acids 676 to 1245) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 444.45, ALogP 3.9, HBA 8, HBD 1, PSA 124.54, QED 0.26
Compound (SMILES): COc1ccc(Oc2nc3ccccc3cc2/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: YGEZJZFYZRLJBC-BRJLIKDPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human HER2 cytoplasmic domain (amino acids 676 to 1245) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 460.45, ALogP 3.6, HBA 9, HBD 1, PSA 133.77, QED 0.24
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1cc2ccccc2nc1Oc1ccc(F)cc1
InChIKey: XRPQDUHGTQIOEO-OPEKNORGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human HER2 cytoplasmic domain (amino acids 676 to 1245) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 448.41, ALogP 3.73, HBA 8, HBD 1, PSA 124.54, QED 0.26