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Compound Detail

CHEMBL4080072

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CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1ccccc1Cl)CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080072
Phase Preclinical
Structure Type MOL
InChI Key DEMWNIWYAZPRNO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.9
MW (Da)
6.11
ALogP
4
HBA
3
HBD
88.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28ClN3O4
MW 445.95
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.13

Activity Summary

IC50 3 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hs 683
CHEMBL612596
 IC50 4.47 4.47 34000.0 1
Unchecked
CHEMBL612545
 IC50 4.23 4.23 59000.0 1
T98G
CHEMBL614775
 IC50 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hs 683 IC50 = 34000.0 nM 4.47 Antiproliferative activity against human Hs683 cells after 72 hrs by MTT assay 28475330
Unchecked IC50 = 59000.0 nM 4.23 Antiproliferative activity against human U373 cells after 72 hrs by MTT assay 28475330
T98G IC50 = 88000.0 nM 4.06 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