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Compound Detail

CHEMBL417222

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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417222
Phase Preclinical
Structure Type MOL
InChI Key GOQIUYAAAGKJRE-UHFFFAOYSA-N
5
Targets
17
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
4.12
ALogP
6
HBA
1
HBD
83.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N3O3S
MW 443.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

IC50 10 meas. best 6.07
Ki 7 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL1952
 Ki 7.92 7.6383 12.0 6
Thymidylate synthase
CHEMBL6137
 Ki 7.6 7.6 25.0 1
L1210
CHEMBL386
 IC50 6.07 6.0175 860.0 4
GC3/MTK-
CHEMBL614157
 IC50 5.99 5.9 1030.0 3
CCRF-CEM
CHEMBL382
 IC50 5.84 5.8133 1440.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 12.0 nM 7.92 Binding affinity against recombinant human thymidylate synthase 9057854
Thymidylate synthase Ki = 13.0 nM 7.89 Inhibition of human Thymidylate synthase (Ki) 2066965
Thymidylate synthase Ki = 21.0 nM 7.68 Binding affinity against recombinant human thymidylate synthase 9057854
Thymidylate synthase Ki = 25.0 nM 7.6 Inhibition of Thymidylate synthase of Escherichia coli (Ki) 2066965
Thymidylate synthase Ki = 25.0 nM 7.6 Binding affinity against recombinant thymidylate synthase in Escherichia coli 9057854
Thymidylate synthase Ki = 27.0 nM 7.57 Binding affinity against thymidylate synthase 1995868
Thymidylate synthase Ki = 68.0 nM 7.17 Binding affinity against recombinant thymidylate synthase in Escherichia coli 9057854
L1210 IC50 = 860.0 nM 6.07 Inhibition of murine L1210 cell line tissue culture growth 8632414
L1210 IC50 = 1000.0 nM 6.0 Inhibitory activity against murine L1210 leukemic cell lines. 9057854
L1210 IC50 = 1000.0 nM 6.0 Inhibitory activity against L1210 cells. 1995868
L1210 IC50 = 1000.0 nM 6.0 Inhibition of cellular growth against mouse (L1210) deficient in thymidine kinas... 2066965
GC3/MTK- IC50 = 1030.0 nM 5.99 Inhibitory activity against GC3/M TK- human adreno carcinoma cell lines. 9057854
GC3/MTK- IC50 = 1100.0 nM 5.96 Inhibition of cellular growth against human adenocarcinoma (GC3/M TK-) deficient... 2066965
CCRF-CEM IC50 = 1440.0 nM 5.84 Inhibition of CCRF-CEM (human leukemia) cell growth in vitro. 8632414
CCRF-CEM IC50 = 1600.0 nM 5.8 Inhibition of cellular growth against human (CCRF-CEM) leukemias (ATCC) deficien... 2066965
CCRF-CEM IC50 = 1600.0 nM 5.8 Inhibitory activity against human CCRF-CEM leukemic cell lines. 9057854
GC3/MTK- IC50 = 1760.0 nM 5.75 Inhibition of GC3/M TK- (human adenocarcinoma) cell growth in vitro. 8632414

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
1995868 10.1021/jm00106a001 Thymidylate synthase 1
1995868 10.1021/jm00106a001 L1210 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine