Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL69524

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Br.CN(C(=O)CCCOc1ccc2c(c1)CN(CC(N)=O)C(N)=N2)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69524
Phase Preclinical
Structure Type MOL
InChI Key NZAOHFJTRNMBKK-UHFFFAOYSA-N
Parent Compound CHEMBL1179318
Active Moiety CHEMBL1179318
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
1.88
ALogP
6
HBA
2
HBD
114.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32BrN5O3
MW 482.42
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.93

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 6.92 6.92 120.0 1
Homo sapiens
CHEMBL372
 IC50 5.38 5.38 4200.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3833 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 120.0 nM 6.92 In vitro inhibitory activity against platelet phosphodiesterase (PDE) 2846840
Homo sapiens IC50 = 4200.0 nM 5.38 Inhibition of platelet aggregation 2846840

Literature References

PubMed DOI Target Context # Activities
2846840 10.1021/jm00119a015 Canis familiaris 2
2846840 10.1021/jm00119a015 ADMET 1
2846840 10.1021/jm00119a015 Phosphodiesterase 4 1
2846840 10.1021/jm00119a015 Homo sapiens 1

Data from ChEMBL 36 via Core Engine