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

CHEMBL239496

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
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239496
Phase Preclinical
Structure Type MOL
InChI Key UAXNNGUDPWZOKX-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
11
PK Parameters
13
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
3.83
ALogP
7
HBA
2
HBD
116.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27F2N5O3
MW 483.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.74

Activity Summary

IC50 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.15 8.15 7.0 5
Cytochrome P450 3A4
CHEMBL340
 IC50 5.94 5.94 1140.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 5.2 5.2 6300.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.98 4.98 10500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 48.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 47.57 nM Rattus norvegicus
Cmax 47.57 nM Rattus norvegicus
F 0.4 % Rattus norvegicus
F 0.4 % Rattus norvegicus
F 0.4 % Rattus norvegicus
T1/2 0.2667 hr Homo sapiens
T1/2 0.2 hr Homo sapiens
T1/2 0.2167 hr Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 7.0 nM 8.15 Inhibition of human renin by fluorescent tGFP assay 17574423
Renin IC50 = 7.0 nM 8.15 Inhibition of human renin by fluorescent tGFP assay 17574423
Renin IC50 = 7.0 nM 8.15 Inhibition of human recombinant renin in buffer 20731374
Renin IC50 = 7.1 nM 8.15 Inhibition of human renin 21497958
Renin IC50 = 7.0 nM 8.15 Inhibition of recombinant human renin 28601508
Cytochrome P450 3A4 IC50 = 1140.0 nM 5.94 Inhibition of CYP3A4 17574423
Cytochrome P450 3A4 IC50 = 1140.0 nM 5.94 Inhibition of CYP3A4 17574423
Cytochrome P450 2D6 IC50 = 6300.0 nM 5.2 Inhibition of CYP2D6 17574423
Cytochrome P450 2D6 IC50 = 6300.0 nM 5.2 Inhibition of CYP2D6 17574423
Cytochrome P450 2C9 IC50 = 10500.0 nM 4.98 Inhibition of CYP2C9 17574423

Literature References

PubMed DOI Target Context # Activities
17574423 10.1016/j.bmc.2007.05.069 Rattus norvegicus 9
17574423 10.1016/j.bmc.2007.05.069 Liver microsomes 3
17574423 10.1016/j.bmc.2007.05.069 Renin 2
17574423 10.1016/j.bmc.2007.05.069 No relevant target 2
17574423 10.1016/j.bmc.2007.05.069 Caco-2 2
17574423 10.1016/j.bmc.2007.05.069 Cytochrome P450 3A4 2
17574423 10.1016/j.bmc.2007.05.069 Cytochrome P450 2D6 2
17574423 10.1016/j.bmc.2007.05.069 Cytochrome P450 2C9 1
20731374 10.1021/jm901885s Renin 1
20731374 10.1021/jm901885s Rattus norvegicus 1
21497958 10.1016/j.ejmech.2011.03.035 Renin 1
28601508 10.1016/j.bmc.2017.05.032 No relevant target 1
28601508 10.1016/j.bmc.2017.05.032 Renin 1

Data from ChEMBL 36 via Core Engine