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Compound Detail

CHEMBL383710

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Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](CN(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383710
Phase Preclinical
Structure Type MOL
InChI Key KUNOALCWXLLCES-OAQYLSRUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

590.6
MW (Da)
5.64
ALogP
8
HBA
2
HBD
99.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33F3N8O
MW 590.65
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.86

Activity Summary

IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.96 7.96 11.0 1
U-937
CHEMBL612794
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 11.0 nM 7.96 Antiproliferative activity against K562 cells 16332440
U-937 IC50 = 20000.0 nM 4.7 Antiproliferative activity against U937 cells 16332440

Literature References

PubMed DOI Target Context # Activities
16332440 10.1016/j.bmcl.2005.11.042 K562 1
16332440 10.1016/j.bmcl.2005.11.042 U-937 1

Data from ChEMBL 36 via Core Engine