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Assay Detail

CHEMBL4059170

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ADMET
Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
ChEMBL ↗
49
Total Activities
49
Compounds Tested
1
Activity Types
0
Assay Parameters

Assay Information

Assay Type ADMET
Organism Homo sapiens
Confidence 9 — Direct single protein target
Curated By Autocuration

Target

Cytochrome P450 2D6 (CHEMBL289) ↗
Type SINGLE PROTEIN
Organism Homo sapiens

Publication

Discovery of Tetrahydroisoquinoline-Containing CXCR4 Antagonists with Improved in Vitro ADMET Properties.
Miller EJ, Jecs E, Truax VM, Katzman BM, Tahirovic YA, Wilson RJ, Kuo KM, Kim MB, Nguyen HH, Saindane MT, Zhao H, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.
J Med Chem (2018) 61 : 946 -979
PubMed 29350534 · DOI

Activity Statistics

Type Count Avg pChEMBL Best pChEMBL
IC50 49 6.30 7.50

Compounds Tested

Compound Name Phase Activities Best pChEMBL
CHEMBL4075694 — — 1 7.50
CHEMBL4078260 — — 1 7.32
CHEMBL4083122 — — 1 7.08
CHEMBL4059462 — — 1 7.05
CHEMBL4105591 — — 1 6.92
CHEMBL4062981 — — 1 6.85
CHEMBL4092405 — — 1 6.84
CHEMBL4062223 — — 1 6.72
CHEMBL4104056 — — 1 6.71
CHEMBL4071612 — — 1 6.66
CHEMBL4061381 — — 1 6.59
CHEMBL4090772 — — 1 6.59
CHEMBL3091687 — — 1 6.50
CHEMBL4084920 — — 1 6.50
CHEMBL4096305 — — 1 6.48
CHEMBL4081338 — — 1 6.46
CHEMBL3091683 — — 1 6.46
CHEMBL4080718 — — 1 6.46
CHEMBL4099550 — — 1 6.45
CHEMBL4084652 — — 1 6.45
CHEMBL4072645 — — 1 6.42
CHEMBL4059622 — — 1 6.39
CHEMBL4068122 — — 1 6.36
CHEMBL4066459 — — 1 6.34
CHEMBL4082134 — — 1 6.31
CHEMBL4104948 — — 1 6.30
CHEMBL4089531 — — 1 6.29
CHEMBL4086147 — — 1 6.29
CHEMBL4097946 — — 1 6.28
CHEMBL4101106 — — 1 6.27

Activity Data

Compound Name Type Rel. Value Units pChEMBL
CHEMBL4075694 — IC50 = 32.0 nM 7.50
CHEMBL4078260 — IC50 = 48.0 nM 7.32
CHEMBL4083122 — IC50 = 84.0 nM 7.08
CHEMBL4059462 — IC50 = 90.0 nM 7.05
CHEMBL4105591 — IC50 = 120.0 nM 6.92
CHEMBL4062981 — IC50 = 141.0 nM 6.85
CHEMBL4092405 — IC50 = 145.0 nM 6.84
CHEMBL4062223 — IC50 = 189.0 nM 6.72
CHEMBL4104056 — IC50 = 197.0 nM 6.71
CHEMBL4071612 — IC50 = 217.0 nM 6.66
CHEMBL4061381 — IC50 = 258.0 nM 6.59
CHEMBL4090772 — IC50 = 254.0 nM 6.59
CHEMBL4084920 — IC50 = 318.0 nM 6.50
CHEMBL3091687 — IC50 = 320.0 nM 6.50
CHEMBL4096305 — IC50 = 333.0 nM 6.48
CHEMBL4081338 — IC50 = 348.0 nM 6.46
CHEMBL4080718 — IC50 = 345.0 nM 6.46
CHEMBL3091683 — IC50 = 350.0 nM 6.46
CHEMBL4099550 — IC50 = 355.0 nM 6.45
CHEMBL4084652 — IC50 = 354.0 nM 6.45
CHEMBL4072645 — IC50 = 377.0 nM 6.42
CHEMBL4059622 — IC50 = 403.0 nM 6.39
CHEMBL4068122 — IC50 = 434.0 nM 6.36
CHEMBL4066459 — IC50 = 453.0 nM 6.34
CHEMBL4082134 — IC50 = 494.0 nM 6.31
CHEMBL4104948 — IC50 = 498.0 nM 6.30
CHEMBL4089531 — IC50 = 507.0 nM 6.29
CHEMBL4086147 — IC50 = 510.0 nM 6.29
CHEMBL4097946 — IC50 = 524.0 nM 6.28
CHEMBL4101106 — IC50 = 538.0 nM 6.27
CHEMBL4088588 — IC50 = 577.0 nM 6.24
CHEMBL4065751 — IC50 = 629.0 nM 6.20
CHEMBL4098635 — IC50 = 660.0 nM 6.18
CHEMBL4090235 — IC50 = 657.0 nM 6.18
CHEMBL4081958 — IC50 = 709.0 nM 6.15
CHEMBL4081436 — IC50 = 853.0 nM 6.07
CHEMBL4086739 — IC50 = 1160.0 nM 5.94
CHEMBL4070843 — IC50 = 1170.0 nM 5.93
CHEMBL4094123 — IC50 = 1450.0 nM 5.84
CHEMBL518924 MAVORIXAFOR IC50 = 1600.0 nM 5.80
CHEMBL4073818 — IC50 = 1750.0 nM 5.76
CHEMBL4094400 — IC50 = 2040.0 nM 5.69
CHEMBL4086662 — IC50 = 2220.0 nM 5.65
CHEMBL4076841 — IC50 = 2530.0 nM 5.60
CHEMBL4075205 — IC50 = 2610.0 nM 5.58
CHEMBL4089307 — IC50 = 2610.0 nM 5.58
CHEMBL4074366 — IC50 = 2720.0 nM 5.57
CHEMBL4070320 — IC50 = 3320.0 nM 5.48
CHEMBL4065224 — IC50 = 6210.0 nM 5.21