lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: IWFKAGQGGRKIQU-LTOCFOHVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1380.68
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: RRIHGMDBWJQJRK-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1353.61
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: NPTCWOSMWAMQRZ-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1353.61
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: BLHYIJHOQCPATG-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1353.61
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: UATBVPVJNBFNBD-NCLLTCEZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1381.62
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: PPIRVZVTGAIKOT-NCLLTCEZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1381.62
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(N)=O
InChIKey: VLTHPHHOYNSHPP-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1353.61
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: GPJAGWMFUMCLJC-MXJCFHHQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1366.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: JXWFPRVGBUEZCW-WHRYRMECSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1408.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: FLANLMNLGWLYGP-TYKIHYHESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1422.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: MRYLZEVSBMBKRR-QPOQXUDSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1422.76
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: RAEYCMOQAZHZCD-KVSAUVJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1406.72
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: IPDDEJIWGIOZJG-IPUFBRFUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1456.78
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: QUHUWASYRYLIGA-OKLPCNTDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1495.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: DOUSNUAJHLWAKB-KVSAUVJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1440.8
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: RZDIFTIHVXTEAQ-LPVKXCIPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1396.68
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: PSZRSMXCHJDBKL-RRQRCRDCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1472.78
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: QSLNJBXDNJVBRM-DXBFVEDKSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1410.71
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: HIVKERDWAIFCDK-LPVKXCIPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1412.75
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: VEJUENWHXZOKGJ-ZMQPLOATSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1423.7
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: CJSGSFJXLGIPTA-PBYUDUSSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1437.73
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: ABUWGMUKSPILMG-ZMQPLOATSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1424.69
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: MWBLZKGGBCYAFA-QGRLJIIXSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1446.74
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: RNGPIKOIOGKODK-TYKIHYHESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1437.78
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: JYVPYRAYJUVUEG-KVSAUVJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1465.79
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: NKMPLSNVXBLEHP-VBYKQBAYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1380.68
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: NWCGOQYONWDNSD-WPHBTMOLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1422.76
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)CCCC1
InChIKey: RCRPKCGDARCSMM-GNRVEQRRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1420.74
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: SFVPZVJOTYWANL-KVSAUVJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1466.77
Compound (SMILES): C[C@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: SFTJTGXSRLLVKY-YMIZVFPJSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1438.72
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: RNGPIKOIOGKODK-SBMCEVEKSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1437.78
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(N)=O
InChIKey: GCRFHMFZDDCBCK-IIKYVXECSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1394.71
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(N)=O
InChIKey: HVRYWPBEYBTZAX-OYUQUYMZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1422.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(N)=O
InChIKey: HVDMLLAABGGWRA-MHAGQXJGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1436.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(N)=O
InChIKey: ALKYWGCWYLWWQX-WEOSOBNISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1436.79
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: UZQVNLCJOOBQOI-OYUQUYMZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1420.74
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BVTMHRJWKKTBJK-XTWMSALESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1470.8
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AKHSKKCXQXMJGT-OKYODGFXSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1509.84
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(N)=O
InChIKey: JYXZKIFFFRAQFF-OYUQUYMZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1454.83
Compound (SMILES): C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FDMUNKXWYMSZIR-NQWKWHCYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.53, ALogP 1.92, HBA 7, HBD 0, PSA 74.3, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: CBSXZYWGVAQSHI-RUKUCZSXSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of [125I]galanin from human recombinant GAL1 receptor expressed in HEK293 cells measured after 60 mins by scintillation counting method
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 3157.46
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1
InChIKey: AFZFFLVORLEPPO-UVYJNCLZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 620.74, ALogP 2.3, HBA 14, HBD 2, PSA 175.4, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(N)=O
InChIKey: FKBWEGUAXPRHFV-JIFKPXKWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1410.71
Compound (SMILES): CC(=O)c1ccc(C#CC2(O)CN3CCC2CC3)s1
InChIKey: BBDOOZXNHIDNFF-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.37, ALogP 1.76, HBA 4, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): Cc1ccc(N)cc1C#CC1(O)CN2CCC1CC2
InChIKey: JOCVODMEOYQUNA-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 256.35, ALogP 1.39, HBA 3, HBD 2, PSA 49.49, QED 0.54
Compound (SMILES): CCOC(=O)Cc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIKey: YWKVMGDEOUPQGN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21(DE3 pLysS) by liquid scintillation counter
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 313.4, ALogP 1.6, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): OC1(C#Cc2ccc3cc[nH]c3c2)CN2CCC1CC2
InChIKey: ZMZVKSDGNKDYJR-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.34, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): Nc1ccc(C#CC2(O)CN3CCC2CC3)cn1
InChIKey: YTMMOSNRPIJSCB-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 243.31, ALogP 0.47, HBA 4, HBD 2, PSA 62.38, QED 0.65
Compound (SMILES): OC1(C#Cc2ccc(Cl)nc2)CN2CCC1CC2
InChIKey: HHFAKCCLPZMGAB-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 262.74, ALogP 1.54, HBA 3, HBD 1, PSA 36.36, QED 0.57
Compound (SMILES): COC(=O)c1ccc(N)c(C#CC2(O)CN3CCC2CC3)c1
InChIKey: YCPYRWFLNCENFJ-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.36, ALogP 0.86, HBA 5, HBD 2, PSA 75.79, QED 0.46
Compound (SMILES): OC[C@H]1CC2CCN1C[C@@H]2C#Cc1ccc(-c2ccccc2)cc1
InChIKey: KHKKFPPNNILVAG-JTGIGXABSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.43, ALogP 3.41, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): OC[C@@H]1CC2CCN1C[C@@H]2C#Cc1ccc(-c2ccccc2)cc1
InChIKey: KHKKFPPNNILVAG-QIFDKBNDSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.43, ALogP 3.41, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): OC[C@H]1CC2CCN1C[C@@H]2C#Cc1ccc2ccccc2c1
InChIKey: TWIMLFNHIWESPZ-NRRUETGQSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.39, ALogP 2.89, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): OC[C@@H]1CC2CCN1C[C@@H]2C#Cc1ccc2ccccc2c1
InChIKey: TWIMLFNHIWESPZ-YPJRHXLCSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.39, ALogP 2.89, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): OC[C@H]1CC2CCN1C[C@@H]2C#Cc1cnc2ccccc2c1
InChIKey: NCFADVGMVIJELQ-XSRYCBBQSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 2.29, HBA 3, HBD 1, PSA 36.36, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(C#C[C@H]2CN3CCC2C[C@@H]3CO)cc1
InChIKey: GEZQBWZWZWILMT-UQJFVLDMSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 1.92, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(C#C[C@H]2CN3CCC2C[C@H]3CO)cc1
InChIKey: GEZQBWZWZWILMT-FQECFTEESA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 1.92, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): OC[C@H]1CC2CCN1C[C@@H]2C#Cc1ccc(OCc2ccccc2)cc1
InChIKey: NLGYSAUDIBBAJL-JTGIGXABSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.46, ALogP 3.32, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): OC[C@@H]1CC2CCN1C[C@@H]2C#Cc1ccc(OCc2ccccc2)cc1
InChIKey: NLGYSAUDIBBAJL-QIFDKBNDSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.46, ALogP 3.32, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): CCOC(=O)Cc1ccc(C#C[C@H]2CN3CCC2C[C@H]3CO)cc1
InChIKey: GVLSXTZYHBZMOD-MNNMKWMVSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.42, ALogP 1.85, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): O=C(O)c1cc(C#CC2(O)CN3CCC2CC3)ccc1O
InChIKey: NAILHADGIVNWIF-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.31, ALogP 0.9, HBA 4, HBD 3, PSA 81, QED 0.67
Compound (SMILES): OC1(C#Cc2cnccn2)CN2CCC1CC2
InChIKey: XGXWLWYTBHPYGO-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 229.28, ALogP 0.28, HBA 4, HBD 1, PSA 49.25, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C#CC2(O)CN3CCC2CC3)c1
InChIKey: WPPWBPLDPXINDN-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 255.36, ALogP 2.11, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): OC[C@@H]1CC2CCN1C[C@@H]2C#Cc1ccccc1
InChIKey: OFNRRJIDWMSULE-YVZMLIKISA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.33, ALogP 1.74, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): OC[C@@H]1CC2CCN1C[C@@H]2C#Cc1cnc2ccccc2c1
InChIKey: NCFADVGMVIJELQ-BEEDKBRMSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 2.29, HBA 3, HBD 1, PSA 36.36, QED 0.82
Compound (SMILES): CCOC(=O)Cc1ccc(C#C[C@H]2CN3CCC2C[C@@H]3CO)cc1
InChIKey: GVLSXTZYHBZMOD-JLMCIHFGSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.42, ALogP 1.85, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CCN1/C(=C\C=C\C2=C/C(=C/c3sc4ccccc4[n+]3CC)CC(C)C2)Sc2ccccc21
InChIKey: ITFYGTSQODOIQX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.72, ALogP 7.98, HBA 3, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): CCC(=C\c1sc2c3ccccc3ccc2[n+]1CC)/C=C1/Sc2cc(C)c(C)cc2N1CC
InChIKey: ILOBGOMQHCDPQT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 471.72, ALogP 8.25, HBA 3, HBD 0, PSA 7.12, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK Tyr397 phosphorylation in human A431 cells by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: UFOSAJMOMCYGOV-SXZBUJSMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by fluorescence anisotrophy
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 3349.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: WIUXJYBCPZECGY-JSYNLFMYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by fluorescence anisotrophy
Measurement: Kd = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 2966.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: AFWDNKIQCREALJ-MJPNBWRMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by fluorescence anisotrophy
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1393.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: ALMXECQTZIQAQI-ZKWKVKDVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by fluorescence anisotrophy
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1705.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC
InChIKey: AMNGYDPEJHTKIW-ZRQZACRKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by fluorescence anisotrophy
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 2241.66
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: QPKIEBNVIOELIR-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain-mediated transcriptional activity in human HepG2/C3A cells co-transfected with fused Gal4-LBD by cotransfection assay
Measurement: EC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 452.6, ALogP 6.48, HBA 5, HBD 1, PSA 75.8, QED 0.28
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: QPKIEBNVIOELIR-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain-mediated transcriptional activity in human HepG2/C3A cells co-transfected with fused Gal4-LBD by cotransfection assay
Measurement: EC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 452.6, ALogP 6.48, HBA 5, HBD 1, PSA 75.8, QED 0.28
Compound (SMILES): CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: MMVUCPZZXMPIPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain-mediated transcriptional activity in human HepG2/C3A cells co-transfected with fused Gal4-LBD by cotransfection assay
Measurement: EC50 = 111.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 438.57, ALogP 6.09, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(Cc2ccc(NC(=O)CN3CCCC3)cc2)cc1
InChIKey: YNNKKMKHXXUFLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase binding to viral DNA by SPR-based competitive assay
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 420.56, ALogP 3.35, HBA 4, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HLVAFEUAAXYYIR-WIPJMHCCSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in HEK293 cells assessed as induction of luciferase activity by CRE-luciferase reporter assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1694.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O
InChIKey: FPBKUJNEPWZHDM-ZDFJWDELSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]DPC-AJ1951 from PTH/PTH-related peptide receptor expressed in HKRK-B28 cells
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 2136.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UPWWBYZXEMNPPN-AZNRRKNOSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]DPC-AJ1951 from PTH/PTH-related peptide receptor expressed in HKRK-B28 cells
Measurement: IC50 = 2187 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1839.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NKWOLOWDSKGPAX-UYAQWRPDSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]DPC-AJ1951 from PTH/PTH-related peptide receptor expressed in HKRK-B28 cells
Measurement: IC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 1652.97
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TXIPNELEPIRRRM-PONULDDFSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]DPC-AJ1951 from PTH/PTH-related peptide receptor expressed in HKRK-B28 cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1681.02
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PNJXWIJKATVXEY-FAQCDESUSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Binding affinity to PTH/PTH-related peptide receptor expressed in HKRK-B28 cells
Measurement: Kd = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1666.99
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O
InChIKey: SNIKCWZBFIUTKN-ZCLCOPHFSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]DPC-AJ1951 from PTH/PTH-related peptide receptor expressed in HKRK-B28 cells
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 2109.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: OGWIJMCFVCUOPC-SSOJYVRDSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]DPC-AJ1951 from PTH/PTH-related peptide receptor expressed in HKRK-B28 cells
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1981.29
Compound (SMILES): CC[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2c(ccc(F)c2F)NC1=O
InChIKey: MSJCAWWJIHDUAU-OSTNNTLRSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]DPC-AJ1951 from PTH/PTH-related peptide receptor expressed in HKRK-B28 cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 361.31, ALogP 4.44, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CCN1/C(=C\C=c2/s/c(=C\c3sc4ccccc4[n+]3CC)n(CC)c2=O)Sc2ccccc21
InChIKey: QMGLWCMVRUCPAP-XRBXDRSNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.72, ALogP 4.53, HBA 6, HBD 0, PSA 29.12, QED 0.38
Compound (SMILES): C(\C1=C2Sc3ccccc3N2CC1)=C1/CC[n+]2c1sc1ccccc12
InChIKey: HEZXQAGUUUWOJB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 361.51, ALogP 5.2, HBA 3, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1
InChIKey: BPFYOAJNDMUVBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.36, ALogP 0.51, HBA 7, HBD 1, PSA 78.25, QED 0.83
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIKey: XQUPVDVFXZDTLT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.35, ALogP 2.14, HBA 4, HBD 0, PSA 74.76, QED 0.79
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIKey: JKWHUJMJVNMKEF-DJEJIMQCSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P14743
Assay: Inhibition of Saccharomyces cerevisiae NMT
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 991.93, ALogP 3.41, HBA 19, HBD 9, PSA 363.63, QED 0.04
Compound (SMILES): Cc1ccc(-n2cc(CNCC3CCCCC3)c3ccccc32)cc1
InChIKey: MMIJMYOYKAKQPN-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha ligand binding domain by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.49, ALogP 5.61, HBA 2, HBD 1, PSA 16.96, QED 0.64
Compound (SMILES): [N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN
InChIKey: IVMLSILVSGOWGN-JTQLQIEISA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of proteinase-3 in human U937 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.17, ALogP 0.15, HBA 3, HBD 2, PSA 108.59, QED 0.32
Compound (SMILES): [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)CN
InChIKey: CBOIZHHBFFTMCQ-JTQLQIEISA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 10 mins
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 246.27, ALogP -0.46, HBA 3, HBD 2, PSA 108.59, QED 0.4