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Compound Detail

CHEMBL4067934

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CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc(N)c1)CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067934
Phase Preclinical
Structure Type MOL
InChI Key DKSMDJQORQBWFJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
5.04
ALogP
5
HBA
4
HBD
114.7
PSA (Ų)
0.51
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 C23H30N4O4
MW 426.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hs 683
CHEMBL612596
 IC50 4.04 4.04 91000.0 1
Unchecked
CHEMBL612545
 IC50 4.01 4.01 97000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hs 683 IC50 = 91000.0 nM 4.04 Antiproliferative activity against human Hs683 cells after 72 hrs by MTT assay 28475330
Unchecked IC50 = 97000.0 nM 4.01 Antiproliferative activity against human U373 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