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Compound Detail

CHEMBL1788170

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CN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2.O=C(O)/C=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1788170
Phase Preclinical
Structure Type MOL
InChI Key VDSWBMPOOFDNNK-BTJKTKAUSA-N
Parent Compound CHEMBL57002
Active Moiety CHEMBL57002
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.64
ALogP
5
HBA
2
HBD
81.8
PSA (Ų)
0.64
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 C27H28N4O7S
MW 552.61
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.38

Activity Summary

IC50 3 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.64 5.64 2300.0 1
CCRF-CEM
CHEMBL382
 IC50 5.08 5.08 8300.0 1
GC3/MTK-
CHEMBL614157
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2300.0 nM 5.64 Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... 1542093
CCRF-CEM IC50 = 8300.0 nM 5.08 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
GC3/MTK- IC50 = 25000.0 nM 4.6 Inhibition of cellular growth by the MTT colorimetric assay in GC3/M TK-, a huma... 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