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Compound Detail

CHEMBL4064878

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CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1)CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064878
Phase Preclinical
Structure Type MOL
InChI Key RYIXKARLZZLQDP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
5.37
ALogP
6
HBA
3
HBD
131.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N4O6
MW 456.50
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.03

Activity Summary

IC50 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hs 683
CHEMBL612596
 IC50 4.7 4.7 20000.0 1
Unchecked
CHEMBL612545
 IC50 4.62 4.62 24000.0 1
T98G
CHEMBL614775
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hs 683 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human Hs683 cells after 72 hrs by MTT assay 28475330
Unchecked IC50 = 24000.0 nM 4.62 Antiproliferative activity against human U373 cells after 72 hrs by MTT assay 28475330
T98G IC50 = 26000.0 nM 4.58 Antiproliferative activity against human T98G cells after 72 hrs by MTT assay 28475330

Literature References

PubMed DOI Target Context # Activities
28475330 10.1021/acs.jmedchem.7b00533 Unchecked 4
28475330 10.1021/acs.jmedchem.7b00533 Hs 683 1
28475330 10.1021/acs.jmedchem.7b00533 T98G 1

Data from ChEMBL 36 via Core Engine