lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(-c5cn[nH]c5)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: LUWQBNYXTXXQTG-VZYDHVRKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 > 11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 547.54, ALogP 5.45, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): Cl.Cl.Cn1cnc(-c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)c1
InChIKey: JNPDPRNGEUSPRB-GJICFQLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): Cl.Cn1nccc1-c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: QCOWBGMSPURULY-VZYDHVRKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 > 11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 561.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): Cl.Cn1cc(-c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)cn1
InChIKey: BTMLMFGWUXYUEE-GNAFDRTKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnnc3ccc(N4CCOCC4)nc23)c1
InChIKey: JTJYSHDAUKKNIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.34, ALogP 2.9, HBA 8, HBD 1, PSA 85.29, QED 0.73
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnnc3ccc(N4CCNCC4)nc23)c1
InChIKey: IYYMXSVLKTWUDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.36, ALogP 2.47, HBA 8, HBD 2, PSA 88.09, QED 0.7
Compound (SMILES): CC(C)N1CCN(c2ccc3nnnc(Nc4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: AKLADILLCICRFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 433.44, ALogP 3.59, HBA 8, HBD 1, PSA 79.3, QED 0.65
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnnc3ccc(N4CCCC4)nc23)c1
InChIKey: UOCARPJVFANNPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.34, ALogP 3.66, HBA 7, HBD 1, PSA 76.06, QED 0.74
Compound (SMILES): CC1CCN(c2ccc3nnnc(Nc4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: VLHGDSWCPGVECF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.4, ALogP 4.3, HBA 7, HBD 1, PSA 76.06, QED 0.69
Compound (SMILES): CC1CCCCN1c1ccc2nnnc(Nc3cccc(OC(F)(F)F)c3)c2n1
InChIKey: SXQAPPALPUKWLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 404.4, ALogP 4.44, HBA 7, HBD 1, PSA 76.06, QED 0.69
Compound (SMILES): CCN1CCN(c2ccc3nnnc(Nc4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: WVTVFZDJTQJDKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 419.41, ALogP 3.2, HBA 8, HBD 1, PSA 79.3, QED 0.68
Compound (SMILES): CN1CCN(c2ccc3nnnc(Nc4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: YEYAMJSEWYHDOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.38, ALogP 2.81, HBA 8, HBD 1, PSA 79.3, QED 0.71
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC4CCC(C3)C4NCC(=O)O)nc(N)n2)C(F)(F)F)n1
InChIKey: MJLWMQYPBWNQPT-ITPXYDRYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 565.98, ALogP 3.78, HBA 9, HBD 3, PSA 131.42, QED 0.37
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC4CCC3CN4C[C@H](N)C(=O)O)nc(N)n2)C(F)(F)F)n1
InChIKey: ZLTIQNVPIMPWKO-YNILIBFXSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 581, ALogP 2.95, HBA 10, HBD 3, PSA 148.65, QED 0.36
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C4CCC3CN(C[C@H](N)C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIKey: IBDBNCYFLQCVMU-YNILIBFXSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 581, ALogP 2.95, HBA 10, HBD 3, PSA 148.65, QED 0.36
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CCNC(C(=O)O)C4)CC3)nc(N)n2)C(F)(F)F)n1
InChIKey: XTLWGRFMRGZXCW-LMNIDFBRSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 580.01, ALogP 4.31, HBA 9, HBD 3, PSA 131.42, QED 0.39
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(C(N)CC(=O)O)CC3)nc(N)n2)C(F)(F)F)n1
InChIKey: JIPCIBCDMWXNTO-IVAFLUGOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 553.97, ALogP 3.91, HBA 9, HBD 3, PSA 145.41, QED 0.38
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC(C)C(NCC(=O)O)C(C)C3)nc(N)n2)C(F)(F)F)n1
InChIKey: AKQPRFBXVLHMRU-QJAWPJDZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 568, ALogP 4.02, HBA 9, HBD 3, PSA 131.42, QED 0.37
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(NS(C)(=O)=O)cc3)nc(N)n2)C(F)(F)F)n1
InChIKey: PUPOESSMOIKNFU-OAQYLSRUSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 552.97, ALogP 4.93, HBA 8, HBD 2, PSA 125.02, QED 0.33
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(C)(NCC(=O)O)CC3)nc(N)n2)C(F)(F)F)n1
InChIKey: VTOJKGRQXVVUGS-OAQYLSRUSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 553.97, ALogP 3.92, HBA 9, HBD 3, PSA 131.42, QED 0.38
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)O)N(C)C4)nc(N)n2)C(F)(F)F)n1
InChIKey: AIBAUSQUUFXCGZ-SIKLNZKXSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 580.01, ALogP 4.26, HBA 9, HBD 2, PSA 122.63, QED 0.44
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(NCC(=O)O)CC3)nc(N)n2)C(F)(F)F)n1
InChIKey: MZCRPJLEEYOCTN-OAQYLSRUSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.95, ALogP 3.53, HBA 9, HBD 3, PSA 131.42, QED 0.39
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIKey: VRJIAKOJJZKDHH-DYESRHJHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 1787 nM (pChEMBL 5.75)
Descriptors: MW 565.98, ALogP 3.92, HBA 9, HBD 3, PSA 131.42, QED 0.41
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc([C@@H]3CCN(C[C@H](N)C(=O)O)C3)nc(N)n2)C(F)(F)F)n1
InChIKey: BLWIZPVHQXWZSA-JOTOCRJQSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 2149 nM (pChEMBL 5.670000076293945)
Descriptors: MW 539.95, ALogP 3.09, HBA 9, HBD 3, PSA 145.41, QED 0.39
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(CCC(=O)O)CC3)nc(N)n2)C(F)(F)F)n1
InChIKey: MCASPTNTLDPYIW-JOCHJYFZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 2714 nM (pChEMBL 5.570000171661377)
Descriptors: MW 538.96, ALogP 4.97, HBA 8, HBD 2, PSA 119.39, QED 0.41
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C4CC3CN(C[C@H](N)C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIKey: KONQDKCDDVNVJK-GLXDCOBASA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 4039 nM (pChEMBL 5.389999866485596)
Descriptors: MW 566.97, ALogP 2.56, HBA 10, HBD 3, PSA 148.65, QED 0.37
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(CNCC(=O)O)CC3)nc(N)n2)C(F)(F)F)n1
InChIKey: FXJKCHJHITXJAV-JOCHJYFZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 5126 nM (pChEMBL 5.289999961853027)
Descriptors: MW 553.97, ALogP 3.78, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CCC(C(=O)O)N4)CC3)nc(N)n2)C(F)(F)F)n1
InChIKey: LNZWLODBTQHKHH-FBLFFUNLSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 5257 nM (pChEMBL 5.28000020980835)
Descriptors: MW 565.98, ALogP 4.06, HBA 9, HBD 3, PSA 131.42, QED 0.4
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC4CC(C3)N4C[C@H](N)C(=O)O)nc(N)n2)C(F)(F)F)n1
InChIKey: UORFJCYHCGKVPL-GLXDCOBASA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 566.97, ALogP 2.56, HBA 10, HBD 3, PSA 148.65, QED 0.37
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(Nc4nn[nH]n4)CC3)nc(N)n2)C(F)(F)F)n1
InChIKey: YGAPDOLEPSLUJJ-LJQANCHMSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 7552 nM (pChEMBL 5.119999885559082)
Descriptors: MW 549.95, ALogP 3.48, HBA 11, HBD 3, PSA 148.58, QED 0.31
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CNC(C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1
InChIKey: DZBAYRBNSFSQCL-VRVFXRSRSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 8536 nM (pChEMBL 5.070000171661377)
Descriptors: MW 551.96, ALogP 3.53, HBA 9, HBD 3, PSA 131.42, QED 0.42
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(C#CC[C@H](N)C(=O)O)nc(N)n2)C(F)(F)F)n1
InChIKey: APCHLCRLRXCXHK-MAUKXSAKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.86, ALogP 3.04, HBA 8, HBD 3, PSA 142.17, QED 0.44
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC4(CNC(C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1
InChIKey: HUBVBMJVJWLCRM-XCWJXAQQSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.93, ALogP 3.14, HBA 9, HBD 3, PSA 131.42, QED 0.43
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)COCC(C)(C)C)c1ccccc1CC2
InChIKey: HTKCWCPDBIOZBK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 424.54, ALogP 5.47, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)COC1CC1)c1ccccc1CC2
InChIKey: CTOBBWAZIDXTKQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.47, ALogP 4.59, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)COC1CCC1)c1ccccc1CC2
InChIKey: WVAQRSZKKPLDEO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.5, ALogP 4.98, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)COC1CCCC1)c1ccccc1CC2
InChIKey: SFGWMJRMCOUBJS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 422.53, ALogP 5.37, HBA 4, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)COC1CCCCC1)c1ccccc1CC2
InChIKey: LWSHFYLLRGKORJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.55, ALogP 5.76, HBA 4, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): CCCN(CCC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)(C)C)cc21
InChIKey: XERRLFRTQKWHFO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 152.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.61, ALogP 5.92, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCCCC1)c1ccccc1CC2
InChIKey: MTKMAKLFCJFWAB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 216.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 435.57, ALogP 5.28, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): CC(C)OCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)(C)C)cc21
InChIKey: XRTMLPAIBKMUTP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 410.51, ALogP 5.22, HBA 4, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)N(C(=O)Cn1cccc1)c1ccccc1CC2
InChIKey: DZQVIGJRZBSOGB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 417.51, ALogP 5.3, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): O=C(Nc1ccc2c(c1)N(C(=O)Cn1cccc1)c1ccccc1CC2)OC1CC1
InChIKey: NTCFZAQAAVLMJU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.47, ALogP 4.66, HBA 4, HBD 1, PSA 63.57, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)N(C(=O)Cn1cccc1)c1ccccc1CC2)OC1CCC1
InChIKey: LUFKWVILAVRFEZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.49, ALogP 5.05, HBA 4, HBD 1, PSA 63.57, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)N(C(=O)Cn1cccc1)c1ccccc1CC2)OC1CCCC1
InChIKey: UWOMENNJYIETEH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 429.52, ALogP 5.44, HBA 4, HBD 1, PSA 63.57, QED 0.6
Compound (SMILES): O=C(Nc1ccc2c(c1)N(C(=O)Cn1cccc1)c1ccccc1CC2)OC1CCCCC1
InChIKey: HQYXIFZLMWQVJV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 443.55, ALogP 5.83, HBA 4, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): Cl.NOC(c1ccccc1)C1CC1
InChIKey: RCAFSRJZYKMNIN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 163.22, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): Cl.NOC/C=C/c1ccccc1
InChIKey: ZHXGSBSBCGYBOC-KQGICBIGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 149.19, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): Cl.NOC1CCCc2ccccc21
InChIKey: VADALQWIDPWCEY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 163.22, ALogP 1.95, HBA 2, HBD 1, PSA 35.25, QED 0.64
Compound (SMILES): Cl.NOC1Cc2ccccc2C1
InChIKey: WXGJVXMKMWKNOZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 149.19, ALogP 1.04, HBA 2, HBD 1, PSA 35.25, QED 0.61
Compound (SMILES): Cl.NOCCC1Cc2ccccc2C1
InChIKey: ZUHFDMMFLMMALP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 177.25, ALogP 1.68, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): Cl.NOC1CCc2ccccc21
InChIKey: NNOYTZGHEOWMSQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 149.19, ALogP 1.56, HBA 2, HBD 1, PSA 35.25, QED 0.61
Compound (SMILES): NOCCCc1ccccc1
InChIKey: PXZSPXCYXONDTD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 151.21, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.52
Compound (SMILES): Cl.NOCc1ccc(I)cc1
InChIKey: QKTGWFUBZHRJRK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 249.05, ALogP 1.68, HBA 2, HBD 1, PSA 35.25, QED 0.64
Compound (SMILES): Cl.NOCc1cccc(Cl)c1
InChIKey: PZPCEIVCWGWHCC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 157.6, ALogP 1.73, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): Cl.NOCc1cccc(Br)c1
InChIKey: UPGPSYLXKUYNEB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 202.05, ALogP 1.84, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): Cl.NOCc1cccc(I)c1
InChIKey: ZGTFVEFJGAMHNE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 249.05, ALogP 1.68, HBA 2, HBD 1, PSA 35.25, QED 0.64
Compound (SMILES): Cl.NOCc1cccc(C(F)(F)F)c1
InChIKey: DXEDFEUKJRKFOV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 191.15, ALogP 2.1, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): Cl.NOCc1ccccc1I
InChIKey: VTIQMKPRPSMRJT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 249.05, ALogP 1.68, HBA 2, HBD 1, PSA 35.25, QED 0.64
Compound (SMILES): Cl.NOCc1ccccc1Cl
InChIKey: GZKKABCYIDGALV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 157.6, ALogP 1.73, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): Cl.c1cnc2ccc(N3CCN4CCC3CC4)cc2c1
InChIKey: OOORUXYYYLIDDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 receptor expressed in mouse Neuro2a cells assessed as induction of intracellular calcium level preincubated with PNU-120596 for 20 mins followed by compound addition measured every 2 sec for 3 mins by fluorescence microplate reader analysis
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 253.35, ALogP 2.52, HBA 3, HBD 0, PSA 19.37, QED 0.78
Compound (SMILES): Cl.c1cnc2cc(N3CCN4CCC3CC4)ccc2c1
InChIKey: RCKVYFFRIOCSJH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 receptor expressed in mouse Neuro2a cells assessed as induction of intracellular calcium level preincubated with PNU-120596 for 20 mins followed by compound addition measured every 2 sec for 3 mins by fluorescence microplate reader analysis
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 253.35, ALogP 2.52, HBA 3, HBD 0, PSA 19.37, QED 0.78
Compound (SMILES): Cl.O=C(NC1CN2CCC1CC2)c1ccc2cccnc2c1
InChIKey: VCGOQYSYKYOKLN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 receptor expressed in mouse Neuro2a cells assessed as induction of intracellular calcium level preincubated with PNU-120596 for 20 mins followed by compound addition measured every 2 sec for 3 mins by fluorescence microplate reader analysis
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.36, ALogP 2.06, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: DFUWIPVIIHVPEV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 467.48, ALogP 2.72, HBA 8, HBD 0, PSA 115.36, QED 0.38
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: MUGONJMNJQCWOC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 453.45, ALogP 2.68, HBA 8, HBD 0, PSA 115.36, QED 0.41
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)N3CCN(Cc4ccccc4[N+](=O)[O-])CC3)oc2c1
InChIKey: RDJNTAODAGIONH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 439.42, ALogP 2.37, HBA 8, HBD 1, PSA 126.36, QED 0.47
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: LGBWAUIWHROVPX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 439.42, ALogP 2.37, HBA 8, HBD 1, PSA 126.36, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCOCC2)cc1C
InChIKey: HDVXJJUOYDLALI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGluR5a expressed in A18 cells measured after 1 hr
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.49, ALogP 3.52, HBA 5, HBD 0, PSA 59.5, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCC(C)CC2)cc1
InChIKey: CTSPZDVBVCIVKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGlu5 receptor expressed in rat cerebrocortical membrane measured after 1 hr
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.51, ALogP 4.61, HBA 4, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: DUFVRRKYTIGEFW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGluR5a expressed in A18 cells measured after 1 hr
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 393.9, ALogP 5.7, HBA 3, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: BXQVEFQXOWJFLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGlu5 receptor expressed in rat cerebrocortical membrane measured after 1 hr
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 422.87, ALogP 5.4, HBA 4, HBD 0, PSA 70.82, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(F)c1)c1cnc2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: LGKFFIBHAIHPOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGlu5 receptor expressed in rat cerebrocortical membrane measured after 1 hr
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 433.84, ALogP 5.81, HBA 3, HBD 0, PSA 47.03, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)c1cnc2c(F)cccc2c1-c1ccc(Cl)cc1
InChIKey: HIFUQJQLKLBORK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGlu5 receptor expressed in rat cerebrocortical membrane measured after 1 hr
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 433.84, ALogP 5.81, HBA 3, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: ZNJHGNQUJDUDEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGlu5 receptor expressed in rat cerebrocortical membrane measured after 1 hr
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 450.29, ALogP 6.32, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnnc3ccc(N4CCC(N5CCCCC5)CC4)nc23)c1
InChIKey: RKHIZOSYVGSKCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 473.5, ALogP 4.52, HBA 8, HBD 1, PSA 79.3, QED 0.58
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnnc3ccc(N4CCC(N5CCCC5)CC4)nc23)c1
InChIKey: SVIQXDINSVWUAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 459.48, ALogP 4.13, HBA 8, HBD 1, PSA 79.3, QED 0.61
Compound (SMILES): CN1CCC(CNc2ccc3nnnc(Nc4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: OSJSDMAFMNSAJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 433.44, ALogP 3.82, HBA 8, HBD 2, PSA 88.09, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNc2ccc3nnnc(Nc4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: SSJKHNIMNLMGNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.53, ALogP 5.12, HBA 9, HBD 2, PSA 114.39, QED 0.46
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnnc3ccc(NCC4CCNCC4)nc23)c1
InChIKey: WGZNPSUJPOIWEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.41, ALogP 3.47, HBA 8, HBD 3, PSA 96.88, QED 0.56
Compound (SMILES): OCCNc1ccc2nnnc(Nc3cccc(OC(F)(F)F)c3)c2n1
InChIKey: FEORYXHUFPDGRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.3, ALogP 2.47, HBA 8, HBD 3, PSA 105.08, QED 0.61
Compound (SMILES): COc1ccc2nnnc(Nc3cccc(OC(F)(F)F)c3)c2n1
InChIKey: FDVZUYKVKVYNON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.26, ALogP 3.07, HBA 7, HBD 1, PSA 82.05, QED 0.78
Compound (SMILES): CCOc1ccc2nnnc(Nc3cccc(OC(F)(F)F)c3)c2n1
InChIKey: PYYYMZZZGHYAPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.29, ALogP 3.46, HBA 7, HBD 1, PSA 82.05, QED 0.75
Compound (SMILES): CCCCOc1ccc2nnnc(Nc3cccc(OC(F)(F)F)c3)c2n1
InChIKey: LRKKCCXBMYXSPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim 1 (unknown origin) after 50 mins by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.34, ALogP 4.24, HBA 7, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): Cc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)N[C@@H](C)C(N)=O)[nH]nc4c3)c2)cc(C(F)(F)F)c1
InChIKey: KCKJDURDBLOYPJ-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V599E mutant (unknown origin)
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 604.59, ALogP 4.54, HBA 7, HBD 5, PSA 159.82, QED 0.17
Compound (SMILES): C=C(C)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIKey: MKCFRAZLNSLMQZ-HBNTYKKESA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.31, ALogP 1.56, HBA 4, HBD 1, PSA 66.84, QED 0.77
Compound (SMILES): C=C(C(C)C)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIKey: DFGMZWAGBSSONI-YNEHKIRRSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.37, ALogP 2.2, HBA 4, HBD 1, PSA 66.84, QED 0.79
Compound (SMILES): C=C(CCCC)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIKey: UCTKVLNRPOAFFR-BFHYXJOUSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.4, ALogP 2.73, HBA 4, HBD 1, PSA 66.84, QED 0.73
Compound (SMILES): C=C(CCCCC)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIKey: UDXWSYOXIRPYFK-RRFJBIMHSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 311.42, ALogP 3.12, HBA 4, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): C=C(CCCCCC)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIKey: CUDWZXIFWQVCFD-ARFHVFGLSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 325.45, ALogP 3.51, HBA 4, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): C=C(CCCCCCC)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIKey: WCSRGNRQSIWLEN-GVDBMIGSSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.48, ALogP 3.9, HBA 4, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): C=C(Cc1ccccc1)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIKey: HWOIMKFOLFJYFQ-USXIJHARSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 331.41, ALogP 2.79, HBA 4, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)C1=CCCCC1
InChIKey: VKUFVKYLFZVBDA-YUTCNCBUSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.38, ALogP 2.49, HBA 4, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): C=C(CCCCC)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C
InChIKey: UDXWSYOXIRPYFK-ILXRZTDVSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.42, ALogP 3.12, HBA 4, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): CCCCCC[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIKey: SUIILUXKRPDZRE-BFHYXJOUSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.41, ALogP 2.96, HBA 4, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): C=C(CCCCC)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIKey: JSIYFMCFASVUJH-YTQUADARSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.47, ALogP 3.71, HBA 4, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): C=C(CCCCC)[C@@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIKey: JSIYFMCFASVUJH-NZSAHSFTSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.47, ALogP 3.71, HBA 4, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): C=C(CCCCC)[C@@H](O)[C@H](C)C(=O)n1cc(CCO)c2ccccc21
InChIKey: AUUJXQRFABCCQY-OXJNMPFZSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.47, ALogP 3.95, HBA 4, HBD 2, PSA 62.46, QED 0.54
Compound (SMILES): C=C(CCCCC)[C@@H](O)[C@H](C)Cn1cc(CCO)c2ccccc21
InChIKey: CWZPKOLLXRMBBO-DYESRHJHSA-N
Target: Interleukin-6 receptor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P40189
Assay: Inhibition of gp130-IL6/IL-Ralpha interaction in human HepG2 cells assessed as inhibition of IL-6-induced STAT3 activation by luciferase reporter gene assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 329.48, ALogP 4.31, HBA 3, HBD 2, PSA 45.39, QED 0.5
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(C)n2)C(F)(F)F)n1
InChIKey: IAAMLOSMBWPORX-LEQGEALCSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 565, ALogP 4.65, HBA 8, HBD 2, PSA 105.4, QED 0.45
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(NC3CCCCC3)n2)C(F)(F)F)n1
InChIKey: DPLKYMPQVFRMOZ-IQHZPMLTSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 648.13, ALogP 6.08, HBA 9, HBD 3, PSA 117.43, QED 0.27
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(Oc3ccccc3)n2)C(F)(F)F)n1
InChIKey: RUBHGOSAXMHFAI-IQHZPMLTSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 643.07, ALogP 6.13, HBA 9, HBD 2, PSA 114.63, QED 0.23
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2ccnc(N3CCC4(CC3)CNC(C(=O)O)C4)c2)C(F)(F)F)n1
InChIKey: FQGRWWFUXANTHA-GWQXNCQPSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 549.98, ALogP 4.94, HBA 7, HBD 2, PSA 92.51, QED 0.45
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(O)n2)C(F)(F)F)n1
InChIKey: IAEKYGJEHJXZTG-FBLFFUNLSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 566.97, ALogP 4.05, HBA 9, HBD 3, PSA 125.63, QED 0.41
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2nc(N)nc(N3CCC4(CC3)CNC(C(=O)O)C4)n2)C(F)(F)F)n1
InChIKey: KUTKMIMQJOVUMH-UHUGOGIASA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 2266 nM (pChEMBL 5.639999866485596)
Descriptors: MW 566.97, ALogP 3.32, HBA 10, HBD 3, PSA 144.31, QED 0.41
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N)nc(N3CCC4(CC3)CNC(C(=O)O)C4)n2)C(F)(F)F)n1
InChIKey: COCRWHMQVKJVDQ-FBLFFUNLSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 2961 nM (pChEMBL 5.53000020980835)
Descriptors: MW 565.98, ALogP 3.92, HBA 9, HBD 3, PSA 131.42, QED 0.41
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cnc(N3CCC4(CC3)CNC(C(=O)O)C4)cn2)C(F)(F)F)n1
InChIKey: MAHBXSPAMDJHJX-LMNIDFBRSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 3422 nM (pChEMBL 5.46999979019165)
Descriptors: MW 550.97, ALogP 4.34, HBA 8, HBD 2, PSA 105.4, QED 0.47
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cnnc(N3CCC4(CC3)CNC(C(=O)O)C4)c2)C(F)(F)F)n1
InChIKey: TUPRAOVBKWMGGF-AVKWCDSFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 550.97, ALogP 4.34, HBA 8, HBD 2, PSA 105.4, QED 0.47
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cncc(N3CCC4(CC3)CNC(C(=O)O)C4)n2)C(F)(F)F)n1
InChIKey: CZMRKRQXIVGFQM-LMNIDFBRSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.97, ALogP 4.34, HBA 8, HBD 2, PSA 105.4, QED 0.47
Compound (SMILES): COc1cc(/C=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc([N+](=O)[O-])c1O
InChIKey: GUBLCNOQNYJEJS-LSCVHKIXSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human leucyl-tRNA synthetase assessed as reduction of [14C]-L-leucine ligation to tRNA incubated for 5 mins by scintillation counting method in presence of ATP
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 415.39, ALogP 3.79, HBA 10, HBD 2, PSA 153.02, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2)cc1
InChIKey: GOSJTPMWDACDSL-FBCYGCLPSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human leucyl-tRNA synthetase assessed as reduction of [14C]-L-leucine ligation to tRNA incubated for 5 mins by scintillation counting method in presence of ATP
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 498.16, ALogP 5.39, HBA 7, HBD 2, PSA 100.65, QED 0.28
Compound (SMILES): COc1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc(Br)c1O
InChIKey: JXWCVHWRPIREDC-DNTJNYDQSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human leucyl-tRNA synthetase assessed as reduction of [14C]-L-leucine ligation to tRNA incubated for 5 mins by scintillation counting method in presence of ATP
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 438.73, ALogP 5.39, HBA 6, HBD 2, PSA 66.74, QED 0.41