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Compound Detail

CHEMBL4214682

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OC[C@H]1O[C@@H](n2cnc3c(NCCC4=CCCCC4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214682
Phase Preclinical
Structure Type MOL
InChI Key RKQNHCLAKQVQRD-SCFUHWHPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
0.74
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.54
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 C18H25N5O4
MW 375.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.53

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.52 5.52 3000.0 1
HCT-116
CHEMBL394
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HepG2 cells after 72 hrs by SRB assay 29326016
MCF7 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay 29326016
HCT-116 IC50 = 6000.0 nM 5.22 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay 29326016

Literature References

PubMed DOI Target Context # Activities
29326016 10.1016/j.bmcl.2017.12.070 Huh-7 1
29326016 10.1016/j.bmcl.2017.12.070 HCT-116 1
29326016 10.1016/j.bmcl.2017.12.070 Unchecked 1
29326016 10.1016/j.bmcl.2017.12.070 Mahlavu 1
29326016 10.1016/j.bmcl.2017.12.070 HepG2 1
29326016 10.1016/j.bmcl.2017.12.070 MCF7 1

Data from ChEMBL 36 via Core Engine