lovingscience/chembl-v37-raw-activities huggingface dataset:
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 (unknown origin)
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 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 = 1600 nM (pChEMBL 5.800000190734863)
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 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 = 240 nM (pChEMBL 6.619999885559082)
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 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 = 120 nM (pChEMBL 6.920000076293945)
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 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 = 380 nM (pChEMBL 6.420000076293945)
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 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 = 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 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 = 10000 nM (pChEMBL 5)
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 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 = 8700 nM (pChEMBL 5.059999942779541)
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 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 = 7500 nM (pChEMBL 5.119999885559082)
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 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 = 2100 nM (pChEMBL 5.679999828338623)
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 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 = 120 nM (pChEMBL 6.920000076293945)
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 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 = 19 nM (pChEMBL 7.71999979019165)
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 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 > 30000 nM (pChEMBL 4.5229997634887695)
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 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 = 6.7 nM (pChEMBL 8.170000076293945)
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 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 = 22 nM (pChEMBL 7.659999847412109)
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 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 = 170 nM (pChEMBL 6.769999980926514)
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 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 = 48 nM (pChEMBL 7.320000171661377)
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 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 = 72 nM (pChEMBL 7.139999866485596)
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 higher concentration
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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 LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 323.35, ALogP -0.73, HBA 6, HBD 4, PSA 108.25, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: UTPJJZURVZIAID-CWVYHPPDSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.38, ALogP 0.73, HBA 6, HBD 4, PSA 90.15, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CFDVGUXRLQWLJX-QGTNPELVSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 529.49, ALogP -6.4, HBA 15, HBD 10, PSA 257.32, QED 0.15
Compound (SMILES): OC[C@H]1O[C@@H](OCc2cn([C@H]3[C@H](O)[C@@H](O)[C@H](c4cn([C@H]5[C@H](O)[C@@H](O)[C@H](n6cc([C@@H]7O[C@H](CO)[C@@H](n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@H]7O)nn6)O[C@@H]5CO)nn4)O[C@@H]3CO)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: VSDJVODUXIZSKO-LYPAKNIXSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Inhibition of FITC-labelled Pseudomonas aeruginosa LecA incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1092.98
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: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 626.66, ALogP 6.15, HBA 4, HBD 1, PSA 69.72, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC3CCCN(Cc4ccccc4)C3)cc2)cc1
InChIKey: HSAQBTTYVHTZCJ-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 cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 491.66, ALogP 4.12, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2ccccc2CCN)c1
InChIKey: ZJOYJTZKSVHYQN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 > 501187.23 nM (pChEMBL 3.299999952316284)
Descriptors: MW 222.29, ALogP 2.73, HBA 2, HBD 1, PSA 49.81, QED 0.87
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)Nc2ccc(Br)cc2)C1
InChIKey: KDUBRFLCGYSGSC-ZYZRXSCRSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.41, ALogP 3.98, HBA 4, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: GDVMXEUYRPXZMC-NRFANRHFSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.41, ALogP 3.98, HBA 4, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc21
InChIKey: OAYMQFJNPZZONM-NRFANRHFSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.36, ALogP 4.77, HBA 2, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3Br)nc2c1
InChIKey: STZCCYOXZJEHBE-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 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 392.28, ALogP 4.06, HBA 4, HBD 2, PSA 67.01, QED 0.64
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc2c1
InChIKey: WPHUVUISBVYALM-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 355.42, ALogP 3.5, HBA 5, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)cc1
InChIKey: IVKRKJPBSSDKPU-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 341.44, ALogP 3.86, HBA 4, HBD 2, PSA 67.01, QED 0.67
Compound (SMILES): COC(=O)Nc1cccc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)c1
InChIKey: HPGRXBXXJWVYCN-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 386.43, ALogP 3.48, HBA 6, HBD 3, PSA 105.34, QED 0.56
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)Nc3ccccc3SC)nc2c1
InChIKey: RFSCRHDUJYDANS-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.5, ALogP 4.41, HBA 5, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3Cl)nc2c1
InChIKey: TZKXQUHVSPBVAK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 347.83, ALogP 3.96, HBA 4, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): CCCCOc1ccc(C(=O)NN2Cc3ccccc3NC2c2ccc(O)cc2)cc1
InChIKey: DJHYOFKKEDYHMW-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity against human FPR2 expressed in rat RBL-2H3 cells pre-treated for 15 mins before addition of WKYMVm or C1 by intracellular Ca2+ mobilization assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 417.51, ALogP 4.84, HBA 5, HBD 3, PSA 73.83, QED 0.48
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: Antagonist activity against human FPR2 expressed in rat RBL-2H3 cells pre-treated for 15 mins before addition of WKYMVm or C1 by intracellular Ca2+ mobilization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Antagonist activity against human FPR2 expressed in rat RBL-2H3 cells pre-treated for 15 mins before addition of WKYMVm or C1 by intracellular Ca2+ mobilization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.54, ALogP 5.15, HBA 5, HBD 2, PSA 62.83, QED 0.48
Compound (SMILES): CC(C)[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](Cc1ccc2ccccc2c1)N1C[C@@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O
InChIKey: RWNPDBWKKCTTOI-WIQNKZILSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity against FPR2 (unknown origin) pre-treated for 5 mins before addition of Wpep by Fluo4 florescence based intracellular Ca2+ mobilization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 721.94, ALogP 4.77, HBA 6, HBD 2, PSA 113.5, QED 0.26
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 recombinant human PI3Kalpha using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 recombinant human PI3Kalpha using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 recombinant human PI3Kalpha using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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 recombinant human PI3Kalpha using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.55, ALogP 1.46, HBA 10, HBD 1, PSA 123.88, QED 0.47
Compound (SMILES): C=CCCOC(=O)C[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(C)C(=O)OCC=C
InChIKey: NWJPWPCXCDWIEV-IIVXOSLLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 582.87, ALogP 8.32, HBA 5, HBD 0, PSA 61.83, QED 0.16
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (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 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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (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 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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (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 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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (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 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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (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 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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (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 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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (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 576.53, ALogP 5.59, HBA 5, HBD 2, PSA 88.1, QED 0.21
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccccc2OC)C1=O
InChIKey: BBPQPDJLJSYDRC-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 = 2700 nM (pChEMBL 5.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (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
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(OC)ccc21
InChIKey: OGWUVTSZIOLIAL-CJLVFECKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (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 422.57, ALogP 4.86, HBA 4, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(Cl)ccc21
InChIKey: JFHSUYRYTBQYMS-RCCKNPSSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (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 426.99, ALogP 5.5, HBA 3, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(OC)cc(C)c21
InChIKey: OFBNLUIAZSCQRD-XQNSMLJCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (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 436.6, ALogP 5.17, HBA 4, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)OP(=O)(O)O)NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: SOTQUNUELMDZEN-GVTPHPFASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 2373.61
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: DYNIBGSVAJLGJP-GVTPHPFASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2293.64
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: YQRFPBBTTZVEIM-LPHWPFQGSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 2333.66
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: QVZFRMFEJVXJRH-CITWPYFESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 2463.82