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Compound Detail

CHEMBL301543

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CC(CCCC(C)(C)O)Nc1cc(-c2ccc3ccccc3c2)nc2ccccc12

Basic Information

ChEMBL ID CHEMBL301543
Phase Preclinical
Structure Type MOL
InChI Key MIFIBQWOSBXNNA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.6
MW (Da)
6.80
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N2O
MW 398.55
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.19

Activity Summary

EC50 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
EC50 5.94 5.94 1150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 1150.0 nM 5.94 Concentration required for half-maximal inhibition of CpG-ODN effect on thymidin... 10406648

Literature References

PubMed DOI Target Context # Activities
10406648 10.1016/s0960-894x(99)00291-7 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine