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Compound Detail

CHEMBL193992

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CC(Nc1nccc(-c2cc(C3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193992
Phase Preclinical
Structure Type MOL
InChI Key PWAHBXWDGRAANY-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

522.5
MW (Da)
6.40
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26F4N6
MW 522.55
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 7.03
Ki 1 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.99 7.99 10.2 1
THP-1
CHEMBL614245
 IC50 7.03 7.03 93.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 10.2 nM 7.99 Inhibitory activity against mitogen-activated protein kinase p38 15837335
THP-1 IC50 = 93.4 nM 7.03 Inhibitory concentration against TNF-alpha production in THP-1 cells 15837335

Literature References

PubMed DOI Target Context # Activities
15837335 10.1016/j.bmcl.2005.02.010 Unchecked 2
15837335 10.1016/j.bmcl.2005.02.010 THP-1 1

Data from ChEMBL 36 via Core Engine