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Compound Detail

CHEMBL171189

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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(C(C)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171189
Phase Preclinical
Structure Type MOL
InChI Key DTFPTGYBDXYOBF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
3.34
ALogP
5
HBA
2
HBD
69.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O2
MW 347.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GC3/MTK-
CHEMBL614157
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GC3/MTK- IC50 = 49000.0 nM 4.31 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 L1210 2
8632414 10.1021/jm9502652 CCRF-CEM 2
8632414 10.1021/jm9502652 GC3/MTK- 1

Data from ChEMBL 36 via Core Engine