lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccnc1)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc5[nH]ccc5c4)nc32)CC1
InChIKey: DPTZAZDLROZORV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.59, ALogP 3.68, HBA 8, HBD 1, PSA 105.06, QED 0.39
Compound (SMILES): COc1ccc(CNC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)N2CCOCC2)cc1OC
InChIKey: DUVBVBNYLKLCTG-LFAOLKIESA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 520.54, ALogP -1.35, HBA 8, HBD 4, PSA 181.63, QED 0.22
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCOCC1
InChIKey: QCLLJZFTGASVFY-PBJSTTKNSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 470.48, ALogP -2.61, HBA 8, HBD 4, PSA 189.47, QED 0.16
Compound (SMILES): O=C(c1cccnc1)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)CC1
InChIKey: KBDGNZKHGIJJRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.55, ALogP 2.91, HBA 9, HBD 1, PSA 109.5, QED 0.47
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6cc[nH]c6c5)nc43)CC2)cc1
InChIKey: GCTIWFHZCUZAKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 493.62, ALogP 4.65, HBA 7, HBD 1, PSA 75.1, QED 0.38
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)OC(C)(C)C
InChIKey: MANYXWFMOUDVCF-VOTSOKGWSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 315.33, ALogP -0.14, HBA 6, HBD 2, PSA 128.03, QED 0.41
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: KSIUPYTYTKLWOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 2367 nM (pChEMBL 5.630000114440918)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)[C@@H](C)CC
InChIKey: GLXWGDYDTDOXPV-NSVZKUDWSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 533.58, ALogP 0.3, HBA 8, HBD 4, PSA 186.23, QED 0.16
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NCc1ccco1)c1ccccc1
InChIKey: HSFYTAKXOATGBW-FKHAVURTSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 604.62, ALogP 0.97, HBA 8, HBD 5, PSA 202.17, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21)c1ccccc1
InChIKey: YQHFETOFCIJFHA-UTCXHRGOSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 640.7, ALogP 2.04, HBA 7, HBD 4, PSA 180.24, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIKey: YGNSVHKASORJIK-UEAWUJAESA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 640.7, ALogP 1.65, HBA 7, HBD 4, PSA 180.24, QED 0.18
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cnc6ccccc6c5)nc43)CC2)cc1
InChIKey: XTCASNBTSQVTFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.63, ALogP 4.72, HBA 8, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCCCC1
InChIKey: MJTQSYZYJIEHMZ-DHMWGJHJSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.51, ALogP -2.25, HBA 8, HBD 4, PSA 192.77, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCCCC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: HLBOVWLPKXFLJV-SEEQBUNISA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 635.72, ALogP 0.42, HBA 7, HBD 4, PSA 186.78, QED 0.19
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCCCC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)NCc1cccc2ccccc12
InChIKey: BREUDMFOUWGEQO-MBPAZGTNSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 595.66, ALogP -0.34, HBA 7, HBD 5, PSA 195.57, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)NCc1cccc2ccccc12
InChIKey: XLRQHFHRLZDJMJ-IFOZNXLVSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 597.63, ALogP -1.5, HBA 8, HBD 5, PSA 204.8, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: JCTPNVJDQULUBY-SYUUKGODSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 637.69, ALogP -0.74, HBA 8, HBD 4, PSA 196.01, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCNCC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: GREPGUVVNARRHI-SYUUKGODSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 636.71, ALogP -1.16, HBA 8, HBD 5, PSA 198.81, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCCCc1ccccc1
InChIKey: SOTXWLIOIICAKS-ONNQBUSKSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 560.61, ALogP -1, HBA 8, HBD 4, PSA 189.47, QED 0.11
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: YXWRQIVQMSBVLP-ZTUYAXTRSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 736.83, ALogP 0.48, HBA 9, HBD 4, PSA 216.32, QED 0.18
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6ncccc6c5)nc43)CC2)cc1
InChIKey: WZQAKCHUPLEAER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 505.63, ALogP 4.72, HBA 8, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCc2ccccc2C1
InChIKey: OKLJTEYVQWJHBO-YQJUVHNHSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 557.61, ALogP -1.59, HBA 7, HBD 4, PSA 183.48, QED 0.22
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: JATGTBJMAVOTMJ-LBTILYTESA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 721.82, ALogP 2.36, HBA 7, HBD 4, PSA 183.48, QED 0.13
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cccnc5)nc43)CC2)cc1
InChIKey: SMFYFQKNPZPFGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.57, ALogP 3.56, HBA 8, HBD 0, PSA 72.2, QED 0.46
Compound (SMILES): C[C@H](NC(=O)N1CCCCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCc2ccccc2C1
InChIKey: FRJFDKQPLIKTIM-FVNWOWOISA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 484.56, ALogP 0.06, HBA 5, HBD 3, PSA 145.15, QED 0.39
Compound (SMILES): C[C@H](NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCc2ccccc2C1
InChIKey: JPMGMEXSIATSCM-MOEXGYKKSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 486.53, ALogP -1.1, HBA 6, HBD 3, PSA 154.38, QED 0.34
Compound (SMILES): C[C@H](NC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21
InChIKey: UMZTWHTVVNXFOQ-TWLJRWAQSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 619.68, ALogP 0.92, HBA 7, HBD 3, PSA 174.69, QED 0.29
Compound (SMILES): C[C@H](NC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCc2ccccc2C1
InChIKey: UIPSUSAZSSDNDG-LEQVUBRHSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 619.68, ALogP 0.53, HBA 7, HBD 3, PSA 174.69, QED 0.29
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCCCC1
InChIKey: DARAZXMCYTYZQB-VRZZLATASA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.51, ALogP -1.46, HBA 7, HBD 4, PSA 180.24, QED 0.18
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCNCC1
InChIKey: XGZGRAYDKODNRE-PBJSTTKNSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 469.5, ALogP -3.04, HBA 8, HBD 5, PSA 192.27, QED 0.13
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCNCC4)c3n2)c1
InChIKey: WCZSBHYATWRXOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 380.45, ALogP 1.96, HBA 8, HBD 2, PSA 88.33, QED 0.72
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccncc5)nc43)CC2)cc1
InChIKey: IDAUJEVADRLCHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 455.57, ALogP 3.56, HBA 8, HBD 0, PSA 72.2, QED 0.46
Compound (SMILES): O=c1[nH]c2ccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)cc2[nH]1
InChIKey: GJGVISSXPUVBFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 510.6, ALogP 3.34, HBA 8, HBD 2, PSA 107.96, QED 0.37
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cccc6cc[nH]c56)nc43)CC2)cc1
InChIKey: PVAUGYXKAQYNAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 493.62, ALogP 4.65, HBA 7, HBD 1, PSA 75.1, QED 0.38
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: QJDQJXUQXCUXFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 516.53, ALogP 5.03, HBA 7, HBD 1, PSA 100.13, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccc(F)cc5)C4=O)cc3F)c2cc1OC
InChIKey: NBFHAUBXSYSCMG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.49, ALogP 5.8, HBA 6, HBD 1, PSA 93.23, QED 0.35
Compound (SMILES): COc1cc2nccc(Sc3ccc(NC(=O)N4CCN(c5ccc(F)cc5)C4=O)cc3)c2cc1OC
InChIKey: ALOLWPZNYDZDHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.57, ALogP 6.02, HBA 6, HBD 1, PSA 84, QED 0.34
Compound (SMILES): COc1cc(OC)c2c(c1)-c1[nH]nc(NCc3c(C)cccc3Cl)c1C2
InChIKey: CIPGTFNQXYGVFJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.85, ALogP 4.57, HBA 4, HBD 2, PSA 59.17, QED 0.54
Compound (SMILES): Fc1ccccc1COc1ccccc1C1CCNCC1
InChIKey: CDVPUDLPRZVZHB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(Oc2cc(F)c(F)cc2C2CCNCC2)cc1
InChIKey: QCGAHDLRCVBZHH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 307.31, ALogP 4.36, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1ccccc1CNc1n[nH]c2c1Cc1cc(OC)c(OC)cc1-2
InChIKey: YXJOKHFTKJPOOQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 351.41, ALogP 3.62, HBA 5, HBD 2, PSA 68.4, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(Cl)cccc3Cl)c1C2=O
InChIKey: UUDNGLPFGYJJQX-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 404.25, ALogP 4.56, HBA 5, HBD 2, PSA 76.24, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: MCTIWUDXKBCHRY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 502.5, ALogP 5.66, HBA 6, HBD 1, PSA 93.23, QED 0.37
Compound (SMILES): COc1cc2nccc(Nc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: CUMBFVXWDJDNHR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.52, ALogP 5.61, HBA 6, HBD 2, PSA 96.03, QED 0.36
Compound (SMILES): Fc1cccc(C2CCNCC2)c1OCc1ccccc1
InChIKey: ONPYWJJNTLFDAR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1cccc(OCc2ccccc2)c1C1CCNCC1
InChIKey: WEBWNOZIRPUGTR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(COc2ccccc2C2CCNCC2)cc1
InChIKey: QJRQNVRAJVCSDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccc(C2CCNCC2)c(Oc2cccc(F)c2)c1
InChIKey: BBYFZRZFESDGLZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccc(F)c(Oc2ccccc2C2CCNCC2)c1
InChIKey: QPPDVPUFQFPJKK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): c1ccc(Oc2ccccc2N2CCNCC2)cc1
InChIKey: VAXHGPCUAFNAQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 254.33, ALogP 2.89, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Fc1ccc(COc2ccc(F)cc2C2CCNCC2)cc1
InChIKey: DBVKCFHUKVYYIQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 303.35, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCc1ccc2c(c1)-c1[nH]nc(NCc3c(C)cccc3Cl)c1C2
InChIKey: OTYWGYSRWUTWFV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 337.85, ALogP 5.12, HBA 2, HBD 2, PSA 40.71, QED 0.54
Compound (SMILES): Cc1cccc(Cl)c1CNc1n[nH]c2c1Cc1ccc(N(C)C)cc1-2
InChIKey: IVLPSCXTSWEOQX-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.87, ALogP 4.62, HBA 3, HBD 2, PSA 43.95, QED 0.56
Compound (SMILES): COc1cc2nccc(N(C)c3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: PIBYAUKKXDSVPW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 515.55, ALogP 5.63, HBA 6, HBD 1, PSA 87.24, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccncc5)C4=O)cc3F)c2cc1OC
InChIKey: CGGKLARTSKGIPF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.49, ALogP 5.05, HBA 7, HBD 1, PSA 106.12, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(C5CCCCC5)C4=O)cc3F)c2cc1OC
InChIKey: JHUZYTFKCRADAF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.55, ALogP 5.79, HBA 6, HBD 1, PSA 93.23, QED 0.45
Compound (SMILES): C=CCN1CCN(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)C1=O
InChIKey: HUJDVSDTOYLYKD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.47, ALogP 4.64, HBA 6, HBD 1, PSA 93.23, QED 0.51
Compound (SMILES): Fc1ccc(COc2ccc(Cl)cc2C2CCNCC2)cc1
InChIKey: NSKFLKQWPVFAAE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 319.81, ALogP 4.53, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Fc1ccc(OCc2ccc(Cl)c(Cl)c2)c(C2CCNCC2)c1
InChIKey: ROZQUSZIXUCKCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.25, ALogP 5.18, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Fc1ccc(Oc2ccccc2N2CCNCC2)cc1
InChIKey: VWVYZCFGGWGOMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 272.32, ALogP 3.03, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2N2CCNCC2)c1
InChIKey: ZTEDPRVVBLHAKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 272.32, ALogP 3.03, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CCCc1cn(-c2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)nn1)C(=O)NCC(=O)NCC(N)=O
InChIKey: IUEFYRLPYAICCV-FCXUJXQASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 3503 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1518.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CCCc1cn(-c2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)nn1)C(=O)NCC(=O)NCC(N)=O
InChIKey: FPJWHNYXMIMBBV-SOSMPDDTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1532.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CCCc1cn(-c2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)nn1)C(=O)NCC(=O)NCC(N)=O
InChIKey: LMKCRWCSAHPWPA-VNBGWAGSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1546.89
Compound (SMILES): Cc1cccc(Cl)c1CNc1n[nH]c2c1Cc1ccc(Br)cc1-2
InChIKey: GYTXBUCCQOLRRR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.7, ALogP 5.32, HBA 2, HBD 2, PSA 40.71, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(N5CCCCC5)C4=O)cc3F)c2cc1OC
InChIKey: WAUFYMOLJUXNTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.54, ALogP 4.85, HBA 7, HBD 1, PSA 96.47, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)c(F)c3)c2cc1OC
InChIKey: TYDWDHWNLYQNKP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.5, ALogP 5.66, HBA 6, HBD 1, PSA 93.23, QED 0.37
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)nc3)c2cc1OC
InChIKey: ULCVHEVQLQZYIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.5, ALogP 4.91, HBA 7, HBD 1, PSA 106.12, QED 0.41
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)ccnc2cc1OCC1CCNCC1
InChIKey: BBKJRGBHVYSTNV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 585.64, ALogP 6.03, HBA 7, HBD 2, PSA 105.26, QED 0.26
Compound (SMILES): c1ccc(COc2ccccc2N2CCNCC2)cc1
InChIKey: PPQUPQGZDGZYJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 268.36, ALogP 2.68, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1ccccc1COc1ccccc1N1CCNCC1
InChIKey: XMQIWPUGABPALG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 286.35, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): c1ccc(Oc2ccccc2C2CCNCC2)cc1
InChIKey: YWIYMDPWBAXEKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 253.34, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CSc1ccc2c(c1)-c1[nH]nc(NCc3c(C)cccc3Cl)c1C2
InChIKey: ANUAPLMOSXXXKS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.89, ALogP 5.28, HBA 3, HBD 2, PSA 40.71, QED 0.49
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)ccnc2cc1OCC1CCN(C)CC1
InChIKey: HZAXAFBDACOIJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 599.66, ALogP 6.37, HBA 7, HBD 1, PSA 96.47, QED 0.25
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: UBZDENXYJMPPFG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 615.66, ALogP 5.75, HBA 8, HBD 1, PSA 105.7, QED 0.23
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccc(F)cc5)C4=O)cc3F)c2cc1OCCCN1CCOCC1
InChIKey: XETYZWDPAUDSEG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 633.65, ALogP 5.89, HBA 8, HBD 1, PSA 105.7, QED 0.22
Compound (SMILES): COCCOc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OCCOC
InChIKey: VCHWZJKWEQBXSH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.61, ALogP 5.69, HBA 8, HBD 1, PSA 111.69, QED 0.21
Compound (SMILES): Fc1ccc(Oc2ccccc2C2CCNCC2)cc1
InChIKey: BXXRQIARNFYYBC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2ccccc2)c1C1CCNCC1
InChIKey: PTVWULKTBHSTNS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of recombinant MAPKAPK2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3ccccc3)c1C2
InChIKey: NZDQPSLPHXKOTL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.38, ALogP 3.61, HBA 4, HBD 2, PSA 59.17, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3ccccc3Cl)c1C2
InChIKey: XRDITBBJGIFEBN-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.83, ALogP 4.26, HBA 4, HBD 2, PSA 59.17, QED 0.56
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccn5)C4=O)cc3F)c2cc1OC
InChIKey: WMZKQQBAYCRMRE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.49, ALogP 5.05, HBA 7, HBD 1, PSA 106.12, QED 0.39
Compound (SMILES): O=C1C(Cc2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIKey: LCJMOOYZLAZDBK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.41, ALogP 4.09, HBA 4, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): Fc1cccc(C2CCNCC2)c1Oc1ccccc1
InChIKey: WWIFVPBPYYVHTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2ccccc2C2CCNCC2)c1
InChIKey: WLJMFBUPVRQPDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2cccc(F)c2C2CCNCC2)c1
InChIKey: IMXJQWVQVSZOKO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc2c(cc1OCC(O)CO)Cc1c(NCc3c(Cl)cccc3Cl)n[nH]c1-2
InChIKey: JSPJVQTYLGJMGK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 450.32, ALogP 3.64, HBA 6, HBD 4, PSA 99.63, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3cccc(Cl)c3)c1C2
InChIKey: JSFVPPVEZQBHEM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.83, ALogP 4.26, HBA 4, HBD 2, PSA 59.17, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3ccc(Cl)cc3)c1C2
InChIKey: HNLHGHBNWZKUBS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.83, ALogP 4.26, HBA 4, HBD 2, PSA 59.17, QED 0.56
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5OC)C4=O)cc3F)c2cc1OC
InChIKey: ZLVXEVKJMOYSCY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.53, ALogP 5.67, HBA 7, HBD 1, PSA 102.46, QED 0.33
Compound (SMILES): O=C1/C(=C/c2ccccc2N2CCNCC2)SCCN1c1ccc(F)cc1F
InChIKey: YQANZQCQGNYBAC-MOSHPQCFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.48, ALogP 3.5, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): c1ccc(OCc2ccccc2N2CCNCC2)cc1
InChIKey: WLIGTTARDYGFBV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 268.36, ALogP 2.68, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1cccc(OCc2ccccc2N2CCNCC2)c1
InChIKey: IGKKFJKUWPDJDR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 286.35, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cc1cccc(Cl)c1CNc1n[nH]c2c1Cc1ccccc1-2
InChIKey: AMRHFAMUJHTSOV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.8, ALogP 4.55, HBA 2, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): COc1cccc2c1-c1[nH]nc(NCc3c(C)cccc3Cl)c1C2
InChIKey: OTJIXPWRDHJAJN-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.83, ALogP 4.56, HBA 3, HBD 2, PSA 49.94, QED 0.57
Compound (SMILES): COc1ccc2c(c1)-c1[nH]nc(NCc3c(C)cccc3Cl)c1C2
InChIKey: JLPAFVDLGBDXBM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.83, ALogP 4.56, HBA 3, HBD 2, PSA 49.94, QED 0.57
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3)c2cc1OC
InChIKey: SDMAUROWEPHQER-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.51, ALogP 5.52, HBA 6, HBD 1, PSA 93.23, QED 0.39
Compound (SMILES): Fc1cccc(OCc2ccccc2N2CCNCC2)c1F
InChIKey: KETAEAPLSWORIE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.34, ALogP 2.95, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): COc1ccc2c(c1)Cc1c(NCc3c(C)cccc3Cl)n[nH]c1-2
InChIKey: YBHXGTDKMLACQI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.83, ALogP 4.56, HBA 3, HBD 2, PSA 49.94, QED 0.57
Compound (SMILES): COc1cccc2c1Cc1c(NCc3c(C)cccc3Cl)n[nH]c1-2
InChIKey: PAQYZFYUEKZBST-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.83, ALogP 4.56, HBA 3, HBD 2, PSA 49.94, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3ccc(Cl)cc3Cl)c1C2
InChIKey: OZPHQOYNCIJXNV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.27, ALogP 4.92, HBA 4, HBD 2, PSA 59.17, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(C)cccc3C)c1C2
InChIKey: GZUVCNPDJISLKF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.43, ALogP 4.23, HBA 4, HBD 2, PSA 59.17, QED 0.57
Compound (SMILES): c1ccc(N2CCNCC2)c(COc2ccccc2C2CC2)c1
InChIKey: OIRUCIGVEPJTON-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 308.43, ALogP 3.55, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Clc1cccc(Oc2ccccc2C2CCNCC2)c1
InChIKey: QHHWSRAVBLCPAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 287.79, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(C)cccc3Cl)c1C2
InChIKey: PVHDDOYSCSRNHC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.85, ALogP 4.57, HBA 4, HBD 2, PSA 59.17, QED 0.54
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of NLGase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of AMP-DNM by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: UPLHEVGVTBVSLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.49, ALogP 5.05, HBA 7, HBD 1, PSA 106.12, QED 0.39
Compound (SMILES): Cc1ccc(C2CCNCC2)c(Oc2ccc(F)cc2)c1
InChIKey: MUPPOMFFBLBAKT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: BEYUGPLUWSNIHT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 502.51, ALogP 5, HBA 7, HBD 2, PSA 108.92, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5F)C4=O)cc3F)c2cc1OC
InChIKey: ZULYQXQPPNQNMX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 520.49, ALogP 5.8, HBA 6, HBD 1, PSA 93.23, QED 0.35
Compound (SMILES): c1ccc(OCc2ccccc2C2CCNCC2)cc1
InChIKey: SYLMRMITUMFBTA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 267.37, ALogP 3.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(OCc2ccccc2C2CCNCC2)c1
InChIKey: LGSKMJOUAMVJKK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): c1ccc(COc2ccccc2C2CCNCC2)cc1
InChIKey: XJJHPGZYVOFINN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 267.37, ALogP 3.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cc1cccc(Cl)c1CNc1n[nH]c2c1Cc1cc3c(cc1-2)OCO3
InChIKey: QMAHTEQOIWAAMM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.81, ALogP 4.28, HBA 4, HBD 2, PSA 59.17, QED 0.58
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5cccc(F)c5)C4=O)cc3F)c2cc1OC
InChIKey: RPWBDLXYCZXFDI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.49, ALogP 5.8, HBA 6, HBD 1, PSA 93.23, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccc(F)cc5)C4=O)cc3)c2cc1OC
InChIKey: GTVLRDKETAZSES-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.5, ALogP 5.66, HBA 6, HBD 1, PSA 93.23, QED 0.37
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cn3)c2cc1OC
InChIKey: WKSPEMJYGRTLBW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.5, ALogP 4.91, HBA 7, HBD 1, PSA 106.12, QED 0.41
Compound (SMILES): Fc1ccc(Oc2cccc(F)c2C2CCNCC2)cc1
InChIKey: WPYMMOOTBZOFOZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3ccccc3C)c1C2
InChIKey: XIVZINLXKYXNHU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 335.41, ALogP 3.92, HBA 4, HBD 2, PSA 59.17, QED 0.58
Compound (SMILES): O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1
InChIKey: ZIDQIOZJEJFMOH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 368.47, ALogP 2.66, HBA 4, HBD 3, PSA 106.94, QED 0.38
Compound (SMILES): O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: OHTXTCNTQJFRIG-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 794.04, ALogP 5.1, HBA 8, HBD 4, PSA 175.5, QED 0.12
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)O)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: YKCWQPZFAFZLBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to influenza A/Beijing/262/95 H1N1 neuraminidase expressed in baculovirus expression system using sialyl-lactose as substrate
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): c1ccc(C(OC2CCN(CCCc3nnn[nH]3)CC2)c2ccccc2)cc1
InChIKey: TZQGXAHOROZEKN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Competitive inhibition of human HPGDS using PGH2 as substrate
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 66.93, QED 0.65