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Compound Detail

CHEMBL413990

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Nc1nc(N)c2c(OCC3CCN(C(=O)c4cccc(Cl)c4)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL413990
Phase Preclinical
Structure Type MOL
InChI Key QJFHCKIQJMEGEY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
3.38
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN5O2
MW 411.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.32

Activity Summary

EC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 60.0 nM 7.22 Activation of SMN2 promoter in mouse NSC34 cells assessed as induction of beta-l... 18205293

Literature References

PubMed DOI Target Context # Activities
18205293 10.1021/jm061475p Unchecked 2
18205293 10.1021/jm061475p Plasma 2
18205293 10.1021/jm061475p Brain 2
18205293 10.1021/jm061475p Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine