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Compound Detail

CHEMBL291548

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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291548
Phase Preclinical
Structure Type MOL
InChI Key ZTUSXMMVBQJSJX-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
5.14
ALogP
6
HBA
1
HBD
83.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20F3N3O3S
MW 511.53
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.65

Activity Summary

IC50 9 meas. best 5.7
Ki 5 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL1952
 Ki 7.43 7.3575 37.0 4
Thymidylate synthase
CHEMBL6137
 Ki 7.43 7.43 37.0 1
L1210
CHEMBL386
 IC50 5.7 5.7 2000.0 3
CCRF-CEM
CHEMBL382
 IC50 5.46 5.46 3500.0 3
GC3/MTK-
CHEMBL614157
 IC50 5.12 5.12 7500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 37.0 nM 7.43 Binding affinity against recombinant thymidylate synthase in Escherichia coli 9057854
Thymidylate synthase Ki = 37.0 nM 7.43 Inhibition of Thymidylate synthase of Escherichia coli (Ki) 2066965
Thymidylate synthase Ki = 40.0 nM 7.4 Binding affinity against recombinant thymidylate synthase in Escherichia coli 9057854
Thymidylate synthase Ki = 50.0 nM 7.3 Binding affinity against recombinant human thymidylate synthase 9057854
Thymidylate synthase Ki = 50.0 nM 7.3 Inhibition of human Thymidylate synthase (Ki) 2066965
L1210 IC50 = 2000.0 nM 5.7 Inhibition of murine L1210 cell line tissue culture growth 8632414
L1210 IC50 = 2000.0 nM 5.7 Inhibitory activity against murine L1210 leukemic cell lines. 9057854
L1210 IC50 = 2000.0 nM 5.7 Inhibition of cellular growth against mouse (L1210) deficient in thymidine kinas... 2066965
CCRF-CEM IC50 = 3500.0 nM 5.46 Inhibition of CCRF-CEM (human leukemia) cell growth in vitro. 8632414
CCRF-CEM IC50 = 3500.0 nM 5.46 Inhibitory activity against human CCRF-CEM leukemic cell lines. 9057854
CCRF-CEM IC50 = 3500.0 nM 5.46 Inhibition of cellular growth against human (CCRF-CEM) leukemias (ATCC) deficien... 2066965
GC3/MTK- IC50 = 7500.0 nM 5.12 Inhibition of GC3/M TK- (human adenocarcinoma) cell growth in vitro. 8632414
GC3/MTK- IC50 = 7500.0 nM 5.12 Inhibitory activity against GC3/M TK- human adreno carcinoma cell lines. 9057854
GC3/MTK- IC50 = 7500.0 nM 5.12 Inhibition of cellular growth against human adenocarcinoma (GC3/M TK-) deficient... 2066965

Literature References

PubMed DOI Target Context # Activities
8632414 10.1021/jm9502652 Thymidylate synthase 4
9057854 10.1021/jm960613f Thymidylate synthase 4
2066965 10.1021/jm00111a001 Thymidylate synthase 4
8632414 10.1021/jm9502652 L1210 1
8632414 10.1021/jm9502652 CCRF-CEM 1
8632414 10.1021/jm9502652 GC3/MTK- 1
9057854 10.1021/jm960613f L1210 1
9057854 10.1021/jm960613f CCRF-CEM 1
9057854 10.1021/jm960613f GC3/MTK- 1
9057854 10.1021/jm960613f Unchecked 1
2066965 10.1021/jm00111a001 L1210 1
2066965 10.1021/jm00111a001 CCRF-CEM 1
2066965 10.1021/jm00111a001 GC3/MTK- 1

Data from ChEMBL 36 via Core Engine