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Compound Detail

CHEMBL544103

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CCN(CC)Cc1ccc([C@H](Cl)[C@H](O)[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544103
Phase Preclinical
Structure Type MOL
InChI Key IQRWLLSTQVPIRT-UZHPABQLSA-N
Parent Compound CHEMBL1192803
Active Moiety CHEMBL1192803
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

790.8
MW (Da)
6.17
ALogP
9
HBA
3
HBD
143.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H58Cl3N3O8
MW 827.29
Aromatic Rings 2
Heavy Atoms 54
NP-Likeness 0.91

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
12825938 10.1021/jm0203884 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine