Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL406496

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c([N+](=O)[O-])c4)ccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL406496
Phase Preclinical
Structure Type MOL
InChI Key WIAVRCLRWOVZQN-YMFPQBJKSA-N
4
Targets
8
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

691.6
MW (Da)
0.84
ALogP
15
HBA
5
HBD
250.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H29N3O14
MW 691.60
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness 0.82

Activity Summary

IC50 8 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 8.18 7.715 6.6 2
HT-29
CHEMBL384
 IC50 8.0 7.505 10.0 2
COLO 205
CHEMBL614561
 IC50 7.99 7.51 10.2 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.96 7.5 11.1 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3333 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 6.6 nM 8.18 Cytotoxicity against human HepG2 cells assessed as inhibition of [3H]thymidine i... 18318465
HT-29 IC50 = 10.0 nM 8.0 Cytotoxicity against human HT29 cells assessed as inhibition of [3H]thymidine in... 18318465
COLO 205 IC50 = 10.2 nM 7.99 Cytotoxicity against human Colo 205 cells assessed as inhibition of [3H]thymidin... 18318465
NON-PROTEIN TARGET IC50 = 11.1 nM 7.96 Cytotoxicity against human H298 cells assessed as inhibition of [3H]thymidine in... 18318465
HepG2 IC50 = 56.5 nM 7.25 Cytotoxicity against human HepG2 cells assessed as inhibition of [3H]thymidine a... 18318465
NON-PROTEIN TARGET IC50 = 91.1 nM 7.04 Cytotoxicity against human H298 cells assessed as inhibition of [3H]thymidine af... 18318465
COLO 205 IC50 = 94.2 nM 7.03 Cytotoxicity against human Colo 205 cells assessed as inhibition of [3H]thymidin... 18318465
HT-29 IC50 = 97.8 nM 7.01 Cytotoxicity against human HT29 cells assessed as inhibition of [3H]thymidine af... 18318465

Literature References

PubMed DOI Target Context # Activities
18318465 10.1021/jm701151c No relevant target 3
18318465 10.1021/jm701151c Unchecked 3
18318465 10.1021/jm701151c HepG2 2
18318465 10.1021/jm701151c COLO 205 2
18318465 10.1021/jm701151c HT-29 2
18318465 10.1021/jm701151c NON-PROTEIN TARGET 2
18318465 10.1021/jm701151c ADMET 1
18318465 10.1021/jm701151c Plasma 1
28285913 10.1016/j.bmcl.2017.02.075 No relevant target 1

Data from ChEMBL 36 via Core Engine