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Compound Detail

CHEMBL489716

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CC(/C=C/C(=O)Nc1ccccc1N)=C\C1(C)Oc2cc(N(C)C)ccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489716
Phase Preclinical
Structure Type MOL
InChI Key XPCFKXPQYNGDRR-HFCGUZMISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
3.81
ALogP
5
HBA
2
HBD
84.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O3
MW 391.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.05

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H661
CHEMBL1075544
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H661 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human NCI-H661 cells after 48 hrs by XTT assa... 19385600

Literature References

PubMed DOI Target Context # Activities
19385600 10.1021/jm9002439 Histone deacetylase 2
19385600 10.1021/jm9002439 NCI-H661 1

Data from ChEMBL 36 via Core Engine