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Assay Detail

CHEMBL1106435

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Binding
Inhibition of thymidylate synthase
ChEMBL ↗
97
Total Activities
97
Compounds Tested
1
Activity Types
0
Assay Parameters

Assay Information

Assay Type Binding
Confidence 8 — Homologous single protein target
Curated By Autocuration

Target

Thymidylate synthase (CHEMBL1952) ↗
Type SINGLE PROTEIN
Organism Homo sapiens

Publication

3D-QSAR studies on quinazoline antifolate thymidylate synthase inhibitors by CoMFA and CoMSIA models.
Srivastava V, Gupta SP, Siddiqi MI, Mishra BN.
Eur J Med Chem (2010) 45 : 1560 -1571
PubMed 20153089 · DOI

Activity Statistics

Type Count Avg pChEMBL Best pChEMBL
IC50 97 6.30 8.05

Compounds Tested

Compound Name Phase Activities Best pChEMBL
CHEMBL104230 — — 1 8.05
CHEMBL169981 — — 1 7.70
CHEMBL389051 — — 1 7.70
CHEMBL105026 — — 1 7.44
CHEMBL434209 — — 1 7.40
CHEMBL291075 — — 1 7.40
CHEMBL104358 — — 1 7.37
CHEMBL104856 — — 1 7.35
CHEMBL420280 — — 1 7.24
CHEMBL104410 — — 1 7.24
CHEMBL265098 — — 1 7.17
CHEMBL323363 — — 1 7.17
CHEMBL323375 — — 1 7.13
CHEMBL320108 — — 1 7.12
CHEMBL105425 — — 1 7.11
CHEMBL320621 — — 1 7.05
CHEMBL321977 — — 1 7.01
CHEMBL105899 — — 1 6.92
CHEMBL307914 — — 1 6.92
CHEMBL320464 — — 1 6.89
CHEMBL105370 — — 1 6.85
CHEMBL101425 — — 1 6.84
CHEMBL43454 — — 1 6.82
CHEMBL41609 — — 1 6.80
CHEMBL321527 — — 1 6.77
CHEMBL44037 — — 1 6.77
CHEMBL103059 — — 1 6.77
CHEMBL105435 — — 1 6.72
CHEMBL1094274 — — 1 6.72
CHEMBL104846 — — 1 6.66

Activity Data

Compound Name Type Rel. Value Units pChEMBL
CHEMBL104230 — IC50 = 8.913 nM 8.05
CHEMBL169981 — IC50 = 19.95 nM 7.70
CHEMBL389051 — IC50 = 19.95 nM 7.70
CHEMBL105026 — IC50 = 36.31 nM 7.44
CHEMBL434209 — IC50 = 39.81 nM 7.40
CHEMBL291075 — IC50 = 39.81 nM 7.40
CHEMBL104358 — IC50 = 42.66 nM 7.37
CHEMBL104856 — IC50 = 44.67 nM 7.35
CHEMBL420280 — IC50 = 57.54 nM 7.24
CHEMBL104410 — IC50 = 57.54 nM 7.24
CHEMBL265098 — IC50 = 67.61 nM 7.17
CHEMBL323363 — IC50 = 67.61 nM 7.17
CHEMBL323375 — IC50 = 74.13 nM 7.13
CHEMBL320108 — IC50 = 75.86 nM 7.12
CHEMBL105425 — IC50 = 77.62 nM 7.11
CHEMBL320621 — IC50 = 89.13 nM 7.05
CHEMBL321977 — IC50 = 97.72 nM 7.01
CHEMBL105899 — IC50 = 120.23 nM 6.92
CHEMBL307914 — IC50 = 120.23 nM 6.92
CHEMBL320464 — IC50 = 128.82 nM 6.89
CHEMBL105370 — IC50 = 141.25 nM 6.85
CHEMBL101425 — IC50 = 144.54 nM 6.84
CHEMBL43454 — IC50 = 151.36 nM 6.82
CHEMBL41609 — IC50 = 158.49 nM 6.80
CHEMBL103059 — IC50 = 169.82 nM 6.77
CHEMBL44037 — IC50 = 169.82 nM 6.77
CHEMBL321527 — IC50 = 169.82 nM 6.77
CHEMBL105435 — IC50 = 190.55 nM 6.72
CHEMBL1094274 — IC50 = 190.55 nM 6.72
CHEMBL104846 — IC50 = 218.78 nM 6.66
CHEMBL420279 — IC50 = 218.78 nM 6.66
CHEMBL1097599 — IC50 = 229.09 nM 6.64
CHEMBL1095919 — IC50 = 229.09 nM 6.64
CHEMBL104759 — IC50 = 239.88 nM 6.62
CHEMBL317901 — IC50 = 239.88 nM 6.62
CHEMBL104483 — IC50 = 263.03 nM 6.58
CHEMBL104096 — IC50 = 288.4 nM 6.54
CHEMBL40321 — IC50 = 302.0 nM 6.52
CHEMBL102275 — IC50 = 309.03 nM 6.51
CHEMBL104871 — IC50 = 316.23 nM 6.50
CHEMBL102469 — IC50 = 338.84 nM 6.47
CHEMBL295866 — IC50 = 346.74 nM 6.46
CHEMBL103029 — IC50 = 371.54 nM 6.43
CHEMBL1097598 — IC50 = 416.87 nM 6.38
CHEMBL1094275 — IC50 = 416.87 nM 6.38
CHEMBL1095264 — IC50 = 436.52 nM 6.36
CHEMBL323539 — IC50 = 478.63 nM 6.32
CHEMBL105726 — IC50 = 478.63 nM 6.32
CHEMBL102938 — IC50 = 478.63 nM 6.32
CHEMBL104025 — IC50 = 501.19 nM 6.30