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Compound Detail

CHEMBL4281756

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C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(I)c3c(N)ccnc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281756
Phase Preclinical
Structure Type MOL
InChI Key XQABBKKXIPCGIZ-QEGRKFQGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

415.2
MW (Da)
-0.16
ALogP
7
HBA
4
HBD
113.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14IN3O4
MW 415.19
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.74

Activity Summary

IC50 3 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.36 7.36 44.0 1
HeLa
CHEMBL399
 IC50 6.75 6.75 180.0 1
CCRF-CEM
CHEMBL382
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 44.0 nM 7.36 Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou... 30098481
HeLa IC50 = 180.0 nM 6.75 Antiproliferative activity against human HeLa cells after 72 hrs by Coulter coun... 30098481
CCRF-CEM IC50 = 310.0 nM 6.51 Antiproliferative activity against human CEM cells after 72 hrs by Coulter count... 30098481

Literature References

PubMed DOI Target Context # Activities
30098481 10.1016/j.ejmech.2018.07.062 HeLa 1
30098481 10.1016/j.ejmech.2018.07.062 CCRF-CEM 1
30098481 10.1016/j.ejmech.2018.07.062 L1210 1

Data from ChEMBL 36 via Core Engine