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Compound Detail

CHEMBL4160638

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CCn1cc(C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC)C(=O)N[C@@H](CC(C)C)C(N)=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160638
Phase Preclinical
Structure Type MOL
InChI Key BVTULTCQCHBZMI-UBIIGGBUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

839.0
MW (Da)
4.47
ALogP
7
HBA
7
HBD
192.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H58N8O5
MW 839.05
Aromatic Rings 6
Heavy Atoms 62
NP-Likeness -0.15

Activity Summary

IC50 2 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 8.74 8.74 1.8 1
DMS-79
CHEMBL614286
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 1.83 nM 8.74 Cytotoxicity against human H69 cells assessed as decrease in cell viability afte... 28595067
DMS-79 IC50 = 1.92 nM 8.72 Cytotoxicity against human DMS79 cells assessed as decrease in cell viability af... 28595067

Literature References

PubMed DOI Target Context # Activities
28595067 10.1016/j.ejmech.2017.05.053 NCI-H69 1
28595067 10.1016/j.ejmech.2017.05.053 DMS-79 1

Data from ChEMBL 36 via Core Engine