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Assay Detail

CHEMBL4236759

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Binding
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
ChEMBL ↗
36
Total Activities
18
Compounds Tested
2
Activity Types
0
Assay Parameters

Assay Information

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

Target

Dual specificity protein kinase TTK (CHEMBL3983) ↗
Type SINGLE PROTEIN
Organism Homo sapiens

Publication

Introduction of a Methyl Group Curbs Metabolism of Pyrido[3,4- d]pyrimidine Monopolar Spindle 1 (MPS1) Inhibitors and Enables the Discovery of the Phase 1 Clinical Candidate N2-(2-Ethoxy-4-(4-methyl-4 H-1,2,4-triazol-3-yl)phenyl)-6-methyl- N8-neopentylpyrido[3,4- d]pyrimidine-2,8-diamine (BOS172722).
Woodward HL, Innocenti P, Cheung KJ, Hayes A, Roberts J, Henley AT, Faisal A, Mak GW, Box G, Westwood IM, Cronin N, Carter M, Valenti M, De Haven Brandon A, O'Fee L, Saville H, Schmitt J, Burke R, Broccatelli F, van Montfort RLM, Raynaud FI, Eccles SA, Linardopoulos S, Blagg J, Hoelder S.
J Med Chem (2018) 61 : 8226 -8240
PubMed 30199249 · DOI

Activity Statistics

Type Count Avg pChEMBL Best pChEMBL
IC50 18 7.56 8.33
Ki 18 9.56 10.33

Compounds Tested

Compound Name Phase Activities Best pChEMBL
CHEMBL4249882 — — 2 10.33
CHEMBL3911532 — — 2 10.08
CHEMBL4245639 — — 2 10.06
CHEMBL3927553 — — 2 10.03
CHEMBL3924132 BOS-172722 1.0 2 9.96
CHEMBL4239476 — — 2 9.96
CHEMBL4240502 — — 2 9.92
CHEMBL4247121 — — 2 9.92
CHEMBL3932996 — — 2 9.89
CHEMBL4251352 — — 2 9.72
CHEMBL4249151 — — 2 9.70
CHEMBL4250961 — — 2 9.42
CHEMBL3809252 — — 2 9.36
CHEMBL3900491 — — 2 9.11
CHEMBL4248872 — — 2 9.09
CHEMBL4242054 — — 2 8.40
CHEMBL3961036 — — 2 7.62
CHEMBL3890427 — — 2 -

Activity Data

Compound Name Type Rel. Value Units pChEMBL
CHEMBL4249882 — Ki = 0.047 nM 10.33
CHEMBL3911532 — Ki = 0.084 nM 10.08
CHEMBL4245639 — Ki = 0.088 nM 10.06
CHEMBL3927553 — Ki = 0.094 nM 10.03
CHEMBL3924132 BOS-172722 Ki = 0.11 nM 9.96
CHEMBL4239476 — Ki = 0.11 nM 9.96
CHEMBL4247121 — Ki = 0.12 nM 9.92
CHEMBL4240502 — Ki = 0.12 nM 9.92
CHEMBL3932996 — Ki = 0.13 nM 9.89
CHEMBL4251352 — Ki = 0.19 nM 9.72
CHEMBL4249151 — Ki = 0.2 nM 9.70
CHEMBL4250961 — Ki = 0.38 nM 9.42
CHEMBL3809252 — Ki = 0.44 nM 9.36
CHEMBL3900491 — Ki = 0.78 nM 9.11
CHEMBL4248872 — Ki = 0.82 nM 9.09
CHEMBL4242054 — Ki = 4.0 nM 8.40
CHEMBL4249882 — IC50 = 4.7 nM 8.33
CHEMBL3911532 — IC50 = 8.5 nM 8.07
CHEMBL4245639 — IC50 = 8.9 nM 8.05
CHEMBL3927553 — IC50 = 9.5 nM 8.02
CHEMBL4239476 — IC50 = 11.0 nM 7.96
CHEMBL3924132 BOS-172722 IC50 = 11.0 nM 7.96
CHEMBL4247121 — IC50 = 12.0 nM 7.92
CHEMBL4240502 — IC50 = 12.0 nM 7.92
CHEMBL3932996 — IC50 = 13.0 nM 7.89
CHEMBL4251352 — IC50 = 19.0 nM 7.72
CHEMBL4249151 — IC50 = 20.0 nM 7.70
CHEMBL3961036 — Ki = 24.0 nM 7.62
CHEMBL4250961 — IC50 = 38.0 nM 7.42
CHEMBL3809252 — IC50 = 44.0 nM 7.36
CHEMBL3900491 — IC50 = 79.0 nM 7.10
CHEMBL4248872 — IC50 = 83.0 nM 7.08
CHEMBL4242054 — IC50 = 400.0 nM 6.40
CHEMBL3961036 — IC50 = 2500.0 nM 5.60
CHEMBL3890427 — Ki <= 0.07 nM -
CHEMBL3890427 — IC50 <= 6.8 nM -