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Compound Detail

CHEMBL171706

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

Basic Information

ChEMBL ID CHEMBL171706
Phase Preclinical
Structure Type MOL
InChI Key MBEYSDHMIZFQRD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
4.50
ALogP
6
HBA
1
HBD
83.4
PSA (Ų)
0.48
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 C24H23N3O3S
MW 433.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.58

Activity Summary

IC50 3 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.18 6.18 660.0 1
GC3/MTK-
CHEMBL614157
 IC50 5.58 5.58 2600.0 1
CCRF-CEM
CHEMBL382
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 660.0 nM 6.18 Inhibition of murine L1210 cell line tissue culture growth 8632414
GC3/MTK- IC50 = 2600.0 nM 5.58 Inhibition of GC3/M TK- (human adenocarcinoma) cell growth in vitro. 8632414
CCRF-CEM IC50 = 2700.0 nM 5.57 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
8632414 10.1021/jm9502652 GC3/MTK- 1

Data from ChEMBL 36 via Core Engine