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Compound Detail

CHEMBL171418

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

Basic Information

ChEMBL ID CHEMBL171418
Phase Preclinical
Structure Type MOL
InChI Key VLVGMLMTLWIGHN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.51
ALogP
5
HBA
1
HBD
66.3
PSA (Ų)
0.38
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 C26H21N3O2
MW 407.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

IC50 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GC3/MTK-
CHEMBL614157
 IC50 5.21 5.21 6200.0 1
L1210
CHEMBL386
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GC3/MTK- IC50 = 6200.0 nM 5.21 Inhibition of GC3/M TK- (human adenocarcinoma) cell growth in vitro. 8632414
L1210 IC50 = 7700.0 nM 5.11 Inhibition of murine L1210 cell line tissue culture growth 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 L1210 1
8632414 10.1021/jm9502652 GC3/MTK- 1

Data from ChEMBL 36 via Core Engine