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Compound Detail

CHEMBL172474

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Cc1nc(O)c2cc(CN(C)c3ccc(Cc4ccccc4)cc3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172474
Phase Preclinical
Structure Type MOL
InChI Key TVEDVHQETNSATD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
4.87
ALogP
4
HBA
1
HBD
49.2
PSA (Ų)
0.55
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 C24H23N3O
MW 369.47
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.17

Activity Summary

IC50 3 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.55 5.55 2800.0 1
CCRF-CEM
CHEMBL382
 IC50 5.47 5.47 3400.0 1
GC3/MTK-
CHEMBL614157
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2800.0 nM 5.55 Inhibition of murine L1210 cell line tissue culture growth 8632414
CCRF-CEM IC50 = 3400.0 nM 5.47 Inhibition of CCRF-CEM (human leukemia) cell growth in vitro. 8632414
GC3/MTK- IC50 = 5000.0 nM 5.3 Activity for growth inhibition in tissue culture of thymidine kinase-deficient h... 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
8632414 10.1021/jm9502652 GC3/MTK- 1

Data from ChEMBL 36 via Core Engine