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Compound Detail

CHEMBL4060881

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COc1ccc(NC(=O)NC2CC(C)(C)Oc3ccc(NC(=O)OC(C)(C)C)cc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060881
Phase Preclinical
Structure Type MOL
InChI Key CUDQHCMXHDSLLN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
5.47
ALogP
5
HBA
3
HBD
97.9
PSA (Ų)
0.58
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 C24H31N3O5
MW 441.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.76

Activity Summary

IC50 3 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.48 4.48 33000.0 1
T98G
CHEMBL614775
 IC50 4.31 4.31 49000.0 1
Hs 683
CHEMBL612596
 IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 33000.0 nM 4.48 Antiproliferative activity against human U373 cells after 72 hrs by MTT assay 28475330
T98G IC50 = 49000.0 nM 4.31 Antiproliferative activity against human T98G cells after 72 hrs by MTT assay 28475330
Hs 683 IC50 = 62000.0 nM 4.21 Antiproliferative activity against human Hs683 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