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Compound Detail

CHEMBL276232

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O=C(O)CC[C@H](NC(=O)Sc1ccc(N(CCCl)CCCl)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276232
Phase Preclinical
Structure Type MOL
InChI Key WYVPKSCQRLUPCT-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.3
MW (Da)
3.09
ALogP
5
HBA
3
HBD
106.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20Cl2N2O5S
MW 423.32
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.36

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 4.0 4.0 100000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5367 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 100000.0 nM 4.0 Inhibitory concentration was evaluated against colorectal tumar cell line LoVo 8676345

Literature References

PubMed DOI Target Context # Activities
8676345 10.1021/jm950671l Unchecked 2
8676345 10.1021/jm950671l ADMET 1
8676345 10.1021/jm950671l LoVo 1

Data from ChEMBL 36 via Core Engine