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Compound Detail

CHEMBL171180

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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171180
Phase Preclinical
Structure Type MOL
InChI Key PAGXQGCQFLMONT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.21
ALogP
6
HBA
1
HBD
92.4
PSA (Ų)
0.38
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 C20H15F3N4O3
MW 416.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.69

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.3 5.3 5000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.98 4.98 10500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 5000.0 nM 5.3 Inhibition of murine L1210 cell line tissue culture growth 8632414
CCRF-CEM IC50 = 10500.0 nM 4.98 Inhibition of CCRF-CEM (human leukemia) cell growth in vitro. 8632414

Literature References

PubMed DOI Target Context # Activities
8632414 10.1021/jm9502652 Thymidylate synthase 4
8632414 10.1021/jm9502652 L1210 1
8632414 10.1021/jm9502652 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine