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Compound Detail

CHEMBL206034

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

Basic Information

ChEMBL ID CHEMBL206034
Phase Preclinical
Structure Type MOL
InChI Key ZGBAJMQHJDFTQJ-XMMPIXPASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

576.6
MW (Da)
5.39
ALogP
8
HBA
2
HBD
99.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31F3N8O
MW 576.63
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.90

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.4 8.4 4.0 1
U-937
CHEMBL612794
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4.0 nM 8.4 Antiproliferative activity against K562 cells 16332440
U-937 IC50 = 9000.0 nM 5.05 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