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Compound Detail

CHEMBL161291

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Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)cc4)c13)NC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161291
Phase Preclinical
Structure Type MOL
InChI Key ANWVROPVLAZPAF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

487.5
MW (Da)
5.09
ALogP
6
HBA
1
HBD
109.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N3O5S
MW 487.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.05 6.05 890.0 1
CCRF-CEM
CHEMBL382
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 890.0 nM 6.05 Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... 1542093
CCRF-CEM IC50 = 2400.0 nM 5.62 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093

Literature References

PubMed DOI Target Context # Activities
1542093 10.1021/jm00082a006 Thymidylate synthase 4
1542093 10.1021/jm00082a006 L1210 1
1542093 10.1021/jm00082a006 CCRF-CEM 1
1542093 10.1021/jm00082a006 GC3/MTK- 1

Data from ChEMBL 36 via Core Engine