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Compound Detail

CHEMBL4875085

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C[C@H](c1cccc(Cl)c1)N(CC=C(c1ccccc1)c1ccccc1)CCN1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875085
Phase Preclinical
Structure Type MOL
InChI Key ZENCHTCNCNCSAH-RUZDIDTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.1
MW (Da)
6.08
ALogP
3
HBA
0
HBD
9.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36ClN3
MW 474.09
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.95 4.95 11200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11200.0 nM 4.95 Inhibition of ASM in dog MDCK cells co-expressing recombinant full length mGFP-t... 33756124

Literature References

PubMed DOI Target Context # Activities
33756124 10.1016/j.ejmech.2021.113381 Unchecked 2
33756124 10.1016/j.ejmech.2021.113381 MDCK 1

Data from ChEMBL 36 via Core Engine