lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
InChIKey: NTFUQLNNSFGESC-HHHXNRCGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL60 cells assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(F)cc3)CCCCC2)cc1
InChIKey: BSKZOVBCAGHHCL-LJAQVGFWSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in presence of probenecid
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 542.66, ALogP 6.07, HBA 3, HBD 4, PSA 95.25, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)cc2)CC1
InChIKey: HLWTUGVLYCATKY-OCEACIFDSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.5, ALogP 4.23, HBA 5, HBD 1, PSA 69.53, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)c(F)c2)CC1
InChIKey: NPWPDDLAKMBGPN-CYYJNZCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 short receptor expressed in CHO cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.49, ALogP 4.37, HBA 5, HBD 1, PSA 69.53, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2cc(F)c(F)c(F)c2)CC1
InChIKey: PASOWIIUVYLHIV-BYYHNAKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 short receptor expressed in CHO cell membranes
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 449.48, ALogP 4.51, HBA 5, HBD 1, PSA 69.53, QED 0.37
Compound (SMILES): CCCN(CCCCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: JSGNRGPOORCANZ-SDNWHVSQSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.53, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: VLVNADWTXMPIOQ-CYYJNZCTSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293 cell membranes
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.51, ALogP 5.28, HBA 3, HBD 1, PSA 57.06, QED 0.46
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1ccc(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: OMHCFMMNQAVKBC-BYYHNAKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 short receptor expressed in CHO cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.5, ALogP 5.42, HBA 3, HBD 1, PSA 57.06, QED 0.44
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1cc(F)c(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: JZRSBDBOBRIPIA-ZQHSETAFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 short receptor expressed in CHO cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.49, ALogP 5.56, HBA 3, HBD 1, PSA 57.06, QED 0.32
Compound (SMILES): CCCN(CCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: RBFMCJMIEVSALT-FMIVXFBMSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293 cell membranes
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.48, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C
InChIKey: ZKRWPAYTJMRKLJ-BTYIYWSLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ccc(Cl)c(N2CCN(CCCCNC(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c1
InChIKey: DMKAPLAWGQGMFL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.95, ALogP 3.42, HBA 5, HBD 2, PSA 81.58, QED 0.55
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HFQUPGBANBTKLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 486.54, ALogP 4, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QKAAUECANFAGOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.57, ALogP 3.37, HBA 4, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCCc4ccccc43)C2=O)CC1
InChIKey: BUVAGKGIBHOSMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 462.59, ALogP 3.38, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KGSZZVYNXYDZEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.01, ALogP 4.03, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NDHNYYRLBSTZNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.57, ALogP 4.39, HBA 4, HBD 1, PSA 55.89, QED 0.47
Compound (SMILES): O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: GYSKALQVOMDDDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 460.62, ALogP 4.24, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCC(c4ccccc4)CC3)C2=O)CC1
InChIKey: ZXIDZCILUGSHNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 490.65, ALogP 4.25, HBA 5, HBD 1, PSA 65.12, QED 0.44
Compound (SMILES): O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QJGIKEDKMVPCFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 495.07, ALogP 4.89, HBA 4, HBD 1, PSA 55.89, QED 0.44
Compound (SMILES): O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KUFHUQCIJOTNEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 528.62, ALogP 5.26, HBA 4, HBD 1, PSA 55.89, QED 0.39
Compound (SMILES): O=C1NC2(CCCCC2c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: OOGYPFJFLNRENV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 460.62, ALogP 4.24, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCCCC3c3ccccc3)C2=O)CC1
InChIKey: PJVKIZKDVPRLST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.65, ALogP 4.25, HBA 5, HBD 1, PSA 65.12, QED 0.44
Compound (SMILES): O=C1NC2(CCCCC2c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GMCBLGFSNMWJPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.07, ALogP 4.89, HBA 4, HBD 1, PSA 55.89, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCOCCOCCn3cc(CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CWOMRYBCRVJMAE-OIKQYOQVSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human recombinant wild type galectin 3 second carbohydrate recognition domain after 60 mins by surface plasmon resonance immunosensor assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 879.82, ALogP -9.91, HBA 27, HBD 14, PSA 406.23, QED 0.05
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM VTI imaging analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: HDAJDNHIBCDLQF-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM VTI imaging analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 587.69, ALogP 3.69, HBA 8, HBD 2, PSA 123.24, QED 0.3
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@@H](O)C(=O)/C=C/C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-ZRFFXQFXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): C=CS(=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: URRXSHLGWLQOEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 324.41, ALogP 0.9, HBA 6, HBD 1, PSA 84.42, QED 0.89
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: MIISUCGGVANLKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 300.34, ALogP 2.51, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): C=CS(=O)(=O)N1CCc2[nH]nc(-c3ccnc(C)c3)c2C1
InChIKey: QUUCFUYEUOFYMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.38, ALogP 1.61, HBA 4, HBD 1, PSA 78.95, QED 0.93
Compound (SMILES): CCS(=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: IYULUKZVVYXBLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 0.78, HBA 6, HBD 1, PSA 84.42, QED 0.88
Compound (SMILES): CCS(=O)(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: HTPBUYMKFQZQOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 302.36, ALogP 2.39, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(F)cc1Nc1cc(Nc2cc(C)nn2C)ncc1C(F)(F)F
InChIKey: LACJYBWGTIRTPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 422.39, ALogP 4.13, HBA 6, HBD 3, PSA 83.87, QED 0.54
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(NC2CCOCC2)ncc1Cl
InChIKey: OYYNQAPQYQZOFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at Km concentration
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.85, ALogP 3.43, HBA 5, HBD 3, PSA 75.28, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(F)cc1Nc1cc(NC2CCOCC2)ncc1C(F)(F)F
InChIKey: ZPZUBNVYVTYUSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 412.39, ALogP 3.93, HBA 5, HBD 3, PSA 75.28, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc(NC2CCOCC2)ncc1Cl
InChIKey: FMRKLDKWLQDFQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.86, ALogP 4.19, HBA 5, HBD 3, PSA 75.28, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1Cl
InChIKey: JXDQJNOCFPWRNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 373.84, ALogP 3.59, HBA 6, HBD 3, PSA 88.17, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1Cl
InChIKey: JZDAKZQIQGCCGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.86, ALogP 3.81, HBA 6, HBD 3, PSA 88.17, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cnccc1Nc1nc(NC2CCOCC2)ncc1Cl
InChIKey: JEQVYDMONHXBKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.83, ALogP 2.98, HBA 7, HBD 3, PSA 101.06, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1C(F)(F)F
InChIKey: COSHZQYMYFJMAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 407.4, ALogP 3.95, HBA 6, HBD 3, PSA 88.17, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1C
InChIKey: PKRRWXXVUMOSGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.43, ALogP 3.24, HBA 6, HBD 3, PSA 88.17, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccnn2C)ncc1Cl
InChIKey: WXMCOSHTOJTIFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.82, ALogP 3.48, HBA 7, HBD 3, PSA 96.76, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CC[C@H](N(C)C)CC2)ncc1Cl
InChIKey: HCOPILQSMBILTC-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.94, ALogP 4.28, HBA 6, HBD 3, PSA 82.18, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccnn2C)ncc1C
InChIKey: KEEFYWUVYWZFPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at Km concentration
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 349.4, ALogP 3.13, HBA 7, HBD 3, PSA 96.76, QED 0.59
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c([N+](=O)[O-])c1
InChIKey: XPRPKOIHGXKBLK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) assessed as inhibition of LRRKtide phosphorylation after 120 mins by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.26, ALogP 2.38, HBA 5, HBD 3, PSA 127.61, QED 0.5
Compound (SMILES): O=C(NCCO)c1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIKey: NGTUBVVJEABYNO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) assessed as inhibition of LRRKtide phosphorylation after 120 mins by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.88, ALogP 4.42, HBA 5, HBD 3, PSA 87.14, QED 0.43
Compound (SMILES): CC(c1ccc(NC(=O)c2cc(C3CC3)[nH]n2)cc1)N1CCOCC1
InChIKey: YRTWMHXTWZGLGL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) assessed as inhibition of LRRKtide phosphorylation after 120 mins by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 340.43, ALogP 2.93, HBA 4, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): CO[C@H]1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: RVGBPVTVQRZPOK-NJURLYQPSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 to 22 hrs by fluorescence polarization assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 375.44, ALogP -0.66, HBA 7, HBD 4, PSA 125.32, QED 0.54
Compound (SMILES): CO[C@H]1O[C@H](CNC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LHFOPICMJLPBDI-DAGKTCNCSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 to 22 hrs by fluorescence polarization assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 323.35, ALogP -0.73, HBA 6, HBD 4, PSA 108.25, QED 0.53
Compound (SMILES): CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: GPNHMOZDMYNCPO-PDUMRIMRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human prostate cancer cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.53, ALogP 3.77, HBA 5, HBD 1, PSA 80.67, QED 0.72
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)c(C)c1
InChIKey: QLOPMFWLQWNBML-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 533.74, ALogP 5, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(F)cc4)C(C)C)ccc3C2)cc1
InChIKey: AROJNSXAIBTZKZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 523.67, ALogP 4.52, HBA 4, HBD 1, PSA 69.72, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Cl)cc4)C(C)C)ccc3C2)cc1
InChIKey: WOOJNWRKEYERQH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 540.13, ALogP 5.04, HBA 4, HBD 1, PSA 69.72, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Br)cc4)C(C)C)ccc3C2)cc1
InChIKey: SKZXSSPANHQDHW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 584.58, ALogP 5.14, HBA 4, HBD 1, PSA 69.72, QED 0.38
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Br)cc4)C(C)C)ccc3C2)cc1
InChIKey: GVZZRHUNVMFTRT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 598.61, ALogP 5.4, HBA 4, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)(C)C)ccc3C2)cc1
InChIKey: ZBSXODYSHLNGMN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 519.71, ALogP 4.77, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)(C)C)ccc3C2)cc1
InChIKey: YSXOQVIXVIMTHG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 533.74, ALogP 5.03, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(F)cc4)C(C)(C)C)ccc3C2)cc1
InChIKey: LFYDYVNMCUBFLQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 537.7, ALogP 4.91, HBA 4, HBD 1, PSA 69.72, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(F)cc4)C(C)(C)C)ccc3C2)c(C)c1
InChIKey: ZCHJSOMCLMTGJP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 565.76, ALogP 5.53, HBA 4, HBD 1, PSA 69.72, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Cl)cc4)C(C)(C)C)ccc3C2)cc1
InChIKey: TUEDGBXWMGGZLJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 554.16, ALogP 5.43, HBA 4, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Br)cc4)C(C)(C)C)ccc3C2)cc1
InChIKey: IZJLHJIJZZCSAE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 598.61, ALogP 5.54, HBA 4, HBD 1, PSA 69.72, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Br)cc4)C(C)(C)C)ccc3C2)c(C)c1
InChIKey: KDHWFWPMHSIPPF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 626.66, ALogP 6.15, HBA 4, HBD 1, PSA 69.72, QED 0.33
Compound (SMILES): N#Cc1cccc(-c2ccccc2CCN)c1
InChIKey: ZJOYJTZKSVHYQN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 222.29, ALogP 2.73, HBA 2, HBD 1, PSA 49.81, QED 0.87
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3Cl)nc2c1
InChIKey: TZKXQUHVSPBVAK-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.83, ALogP 3.96, HBA 4, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): CCCCOc1ccc(C(=O)NN2Cc3ccccc3NC2c2ccc(C)cc2)cc1
InChIKey: GGRQDEOVQXCXCL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in rat RBL-2H3 cells by intracellular Ca2+ mobilization assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 415.54, ALogP 5.45, HBA 4, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(=O)NN2Cc3ccccc3NC2c2ccc(OC)cc2)cc1
InChIKey: UTMZJAXUZHTQIO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in rat RBL-2H3 cells by intracellular Ca2+ mobilization assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.54, ALogP 5.15, HBA 5, HBD 2, PSA 62.83, QED 0.48
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)cn2)CC1
InChIKey: VUJHDNKSYDQSOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.52, ALogP 1.38, HBA 10, HBD 1, PSA 123.88, QED 0.49
Compound (SMILES): CN(C)CC(=O)N1CCC(n2ccc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n2)CC1
InChIKey: WGVOABWJWRCAQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.52, ALogP 1.38, HBA 10, HBD 1, PSA 123.88, QED 0.49
Compound (SMILES): CN(C)CC(=O)N1CCC(n2ncc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n2)CC1
InChIKey: CDDPJDLHZKCERB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 447.51, ALogP 0.78, HBA 11, HBD 1, PSA 136.77, QED 0.47
Compound (SMILES): CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1
InChIKey: PISLKDKFKGFUHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Akt phosphorylation at Tyr-308 after 2 hrs by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 461.53, ALogP 0.86, HBA 11, HBD 1, PSA 136.77, QED 0.46
Compound (SMILES): CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)nn2C)CC1
InChIKey: DYSXVZYXONDGJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Akt phosphorylation at Tyr-308 after 2 hrs by ELISA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 461.53, ALogP 0.86, HBA 11, HBD 1, PSA 136.77, QED 0.46
Compound (SMILES): CN(C)CC(=O)N1CCC(c2cn(C)c(-c3cnc(N)c(-n4nnc5ccccc54)n3)n2)CC1
InChIKey: KUUZBILDRYMEAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Akt phosphorylation at Tyr-308 after 2 hrs by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.55, ALogP 1.46, HBA 10, HBD 1, PSA 123.88, QED 0.47
Compound (SMILES): CN(C)CC(=O)N1CCC(c2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1
InChIKey: GDCXQTWGESMOSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Akt phosphorylation at Tyr-308 after 2 hrs by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.55, ALogP 1.46, HBA 10, HBD 1, PSA 123.88, QED 0.47
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(CCC)(c2ccc3c(c2)OCO3)C1=O
InChIKey: GQOLSCVKNZBZPG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 618.57, ALogP 6.09, HBA 6, HBD 2, PSA 97.33, QED 0.17
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCO3)C1=O
InChIKey: ANGMNRLPRMARHS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 604.54, ALogP 5.7, HBA 6, HBD 2, PSA 97.33, QED 0.19
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(CC)(c2ccc(OC)cc2)C1=O
InChIKey: ZUSRAIJOSOQEQJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 590.56, ALogP 5.98, HBA 5, HBD 2, PSA 88.1, QED 0.18
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: ZOVNFSBFWVNYKG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 591.51, ALogP 5.49, HBA 6, HBD 2, PSA 122.01, QED 0.12
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(C(F)(F)F)cc2)C1=O
InChIKey: JAPREEGNPQOVJF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 614.51, ALogP 6.6, HBA 4, HBD 2, PSA 78.87, QED 0.18
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: UEWFCKBEUKEKMB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 622.61, ALogP 7.24, HBA 4, HBD 2, PSA 78.87, QED 0.13
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: PRQDVCHEULTZPU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 615.4, ALogP 6.88, HBA 4, HBD 2, PSA 78.87, QED 0.17
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(Cl)cc2)C1=O
InChIKey: IVZHAMUPJCMLIY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 580.95, ALogP 6.23, HBA 4, HBD 2, PSA 78.87, QED 0.2
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(N(C)C)cc2)C1=O
InChIKey: RFWGIZMRALGUEU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 589.58, ALogP 5.64, HBA 5, HBD 2, PSA 82.11, QED 0.2
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O
InChIKey: UIZSEGRNMFTFEN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 604.54, ALogP 5.35, HBA 6, HBD 2, PSA 97.33, QED 0.22
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O
InChIKey: RKVUYLWNCWZIKP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 590.52, ALogP 5.31, HBA 6, HBD 2, PSA 97.33, QED 0.22
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: HEPGLCKANOUBHX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 630.5, ALogP 6.48, HBA 5, HBD 2, PSA 88.1, QED 0.17
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIKey: CPQCGFUJBVRNLS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 604.59, ALogP 6.36, HBA 5, HBD 2, PSA 88.1, QED 0.17
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(OCC)cc2)C1=O
InChIKey: PKAUYFNCUWSGKT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 590.56, ALogP 5.98, HBA 5, HBD 2, PSA 88.1, QED 0.18
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(OC)c(OC)c2)C1=O
InChIKey: LQLBWDAHPMMKFQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 606.56, ALogP 5.59, HBA 6, HBD 2, PSA 97.33, QED 0.19
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2cccc(OC)c2)C1=O
InChIKey: VDFDNLQANXTAHZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 576.53, ALogP 5.59, HBA 5, HBD 2, PSA 88.1, QED 0.21
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2ccc(C)cc21
InChIKey: HVGCBYJYRWKKFD-XDJHFCHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 354.49, ALogP 4.52, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2ccc(OC)cc21
InChIKey: SKEUGFVBNZMNNX-XDJHFCHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 370.49, ALogP 4.22, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2ccc(Cl)cc21
InChIKey: AQSPHYJPNDLOAP-NBVRZTHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.91, ALogP 4.87, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)cc(C)c21
InChIKey: RZOAZQNSTCQCDY-HMMYKYKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 384.52, ALogP 4.53, HBA 4, HBD 1, PSA 58.64, QED 0.43
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(Cl)cc(C)c21
InChIKey: IKYAWELEXHINOQ-XMHGGMMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 388.94, ALogP 5.17, HBA 3, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)cc(OC)c21
InChIKey: FARCYWCVWWPLBK-XDJHFCHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.52, ALogP 4.23, HBA 5, HBD 1, PSA 67.87, QED 0.4