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Compound Detail

CHEMBL353700

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O=S(=O)(c1ccc(CN2CCCc3cc4[nH]cnc4cc32)cc1)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL353700
Phase Preclinical
Structure Type MOL
InChI Key FCAPJECQHYHDHI-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.11
ALogP
5
HBA
2
HBD
81.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O2S
MW 411.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.64

Activity Summary

IC50 6 meas. best 4.96
Ki 4 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL6137
 Ki 5.31 5.31 4900.0 2
Thymidylate synthase
CHEMBL1952
 Ki 5.11 5.11 7700.0 2
CCRF-CEM
CHEMBL382
 IC50 4.96 4.96 11000.0 2
L1210
CHEMBL386
 IC50 4.7 4.7 20000.0 2
GC3/MTK-
CHEMBL614157
 IC50 4.37 4.37 43000.0 1
GC3M(-)
CHEMBL614501
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 4900.0 nM 5.31 Inhibition of Escherichia coli Thymidylate synthase (TS) 1548676
Thymidylate synthase Ki = 4900.0 nM 5.31 Inhibition of Thymidylate synthase of Escherichia coli (Ki) 2066965
Thymidylate synthase Ki = 7700.0 nM 5.11 Inhibition of human Thymidylate synthase (TS) 1548676
Thymidylate synthase Ki = 7700.0 nM 5.11 Inhibition of human Thymidylate synthase (Ki) 2066965
CCRF-CEM IC50 = 11000.0 nM 4.96 Compound was tested for the inhibition of human CCRF-CEM leukemia cell growth 1548676
CCRF-CEM IC50 = 11000.0 nM 4.96 Inhibition of cellular growth against human (CCRF-CEM) leukemias (ATCC) deficien... 2066965
L1210 IC50 = 20000.0 nM 4.7 Compound was tested for the inhibition of mouse L1210 leukemia cell growth 1548676
L1210 IC50 = 20000.0 nM 4.7 Inhibition of cellular growth against mouse (L1210) deficient in thymidine kinas... 2066965
GC3M(-) IC50 = 43000.0 nM 4.37 Compound was tested for the inhibition of thymidine kinase deficient human adeno... 1548676
GC3/MTK- IC50 = 43000.0 nM 4.37 Inhibition of cellular growth against human adenocarcinoma (GC3/M TK-) deficient... 2066965

Literature References

PubMed DOI Target Context # Activities
1548676 10.1021/jm00083a007 Thymidylate synthase 4
2066965 10.1021/jm00111a001 Thymidylate synthase 4
1548676 10.1021/jm00083a007 L1210 1
1548676 10.1021/jm00083a007 CCRF-CEM 1
1548676 10.1021/jm00083a007 GC3M(-) 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