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Compound Detail

CHEMBL353951

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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C#N)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL353951
Phase Preclinical
Structure Type MOL
InChI Key SSZWRTALHLJULH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

362.8
MW (Da)
3.81
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.71
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 C20H15ClN4O
MW 362.82
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.96

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.35 5.35 4500.0 1
GC3/MTK-
CHEMBL614157
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 4500.0 nM 5.35 Inhibition of murine L1210 cell line tissue culture growth 8632414
GC3/MTK- IC50 = 6700.0 nM 5.17 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
8632414 10.1021/jm9502652 CCRF-CEM 2
8632414 10.1021/jm9502652 GC3/MTK- 2
8632414 10.1021/jm9502652 L1210 1

Data from ChEMBL 36 via Core Engine