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Compound Detail

CHEMBL5596588

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COC(=O)[C@H](CCCCNC(=O)CN1C(=O)C(=O)c2cc(Cl)ccc21)NC(=O)CN1C(=O)C(=O)c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596588
Phase Preclinical
Structure Type MOL
InChI Key MZWFRZORUHHOPL-SFHVURJKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

603.4
MW (Da)
1.70
ALogP
8
HBA
2
HBD
159.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24Cl2N4O8
MW 603.42
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.67

Activity Summary

IC50 3 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HuH-1
CHEMBL6066740
 IC50 4.58 4.58 26370.0 1
Huh-7
CHEMBL614039
 IC50 4.53 4.53 29880.0 1
H22
CHEMBL614998
 IC50 4.34 4.34 45770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HuH-1 IC50 = 26370.0 nM 4.58 Antiproliferative activity against human HuH-1 cells assessed as inhibition of c... 38224754
Huh-7 IC50 = 29880.0 nM 4.53 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 38224754
H22 IC50 = 45770.0 nM 4.34 Antiproliferative activity against mouse H22 cells assessed as inhibition of cel... 38224754

Literature References

PubMed DOI Target Context # Activities
38224754 10.1016/j.bmcl.2024.129613 HuH-1 1
38224754 10.1016/j.bmcl.2024.129613 H22 1
38224754 10.1016/j.bmcl.2024.129613 Huh-7 1
38224754 10.1016/j.bmcl.2024.129613 AML12 1
38224754 10.1016/j.bmcl.2024.129613 Hepa 1-6 1
38224754 10.1016/j.bmcl.2024.129613 HepG2 1
38224754 10.1016/j.bmcl.2024.129613 HuH-6 1
38224754 10.1016/j.bmcl.2024.129613 MHCC97H 1

Data from ChEMBL 36 via Core Engine