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Compound Detail

CHEMBL2448563

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CCCC[C@@H](C)C[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C[C@H](C)CCCC)NC(=O)[C@@H](CCC#N)NC(=O)[C@H](C)N(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2448563
Phase Preclinical
Structure Type BOTH
InChI Key HJZRJTFJCDVICY-WEGKZYFESA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

976.3
MW (Da)
5.52
ALogP
10
HBA
4
HBD
215.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C53H85N9O8
MW 976.32
Aromatic Rings 2
Heavy Atoms 70
NP-Likeness 0.77

Activity Summary

IC50 9 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HMEC
CHEMBL614734
 IC50 7.66 7.0567 22.0 3
HUVEC
CHEMBL613979
 IC50 7.48 6.5383 33.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HMEC IC50 = 22.0 nM 7.66 The compound (derived from natural HUN-7293) was tested for the ability to inhib... 10937737
HUVEC IC50 = 33.0 nM 7.48 The compound (derived from natural HUN-7293) was tested for the ability to inhib... 10937737
HMEC IC50 = 58.0 nM 7.24 The compound (synthetic) was tested for the ability to inhibit inducible cell ad... 10937737
HUVEC IC50 = 64.0 nM 7.19 The compound (synthetic) was tested for the ability to inhibit inducible cell ad... 10937737
HUVEC IC50 = 540.0 nM 6.27 The compound (derived from natural HUN-7293) was tested for the ability to inhib... 10937737
HMEC IC50 = 540.0 nM 6.27 The compound (derived from natural HUN-7293) was tested for the ability to inhib... 10937737
HUVEC IC50 = 540.0 nM 6.27 The compound (derived from natural HUN-7293) was tested for the ability to inhib... 10937737
HUVEC IC50 = 950.0 nM 6.02 The compound (synthetic) was tested for the ability to inhibit inducible cell ad... 10937737
HUVEC IC50 = 1000.0 nM 6.0 The compound (synthetic) was tested for the ability to inhibit inducible cell ad... 10937737

Literature References

PubMed DOI Target Context # Activities
10937737 10.1016/s0960-894x(00)00336-x HUVEC 6
10937737 10.1016/s0960-894x(00)00336-x HMEC 4

Data from ChEMBL 36 via Core Engine