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

CHEMBL252893

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
Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252893
Phase Preclinical
Structure Type MOL
InChI Key RHKVTWOHZUDRRL-RBBKRZOGSA-N
2
Targets
3
Activities
2
Assay Types
15
PK Parameters
15
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
2.76
ALogP
6
HBA
3
HBD
109.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O5
MW 435.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.78

Activity Summary

Ki 2 meas. best 9.82
IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3332
 Ki 9.82 9.82 0.1 2
Blood
CHEMBL613416
 IC50 6.89 6.89 130.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2482.24 ng.hr.mL-1 Rattus norvegicus
AUC 28306.2 ng.hr.mL-1 Rattus norvegicus
AUC 1175.8 ng.hr.mL-1 Canis lupus familiaris
AUC 4790.28 ng.hr.mL-1 Canis lupus familiaris
CL 11.67 mL.min-1.kg-1 Rattus norvegicus
CL 28.33 mL.min-1.kg-1 Canis lupus familiaris
F 58.0 % Rattus norvegicus
F 96.0 % Canis lupus familiaris
Fu 0.038 - Rattus norvegicus
Fu 0.17 - Canis lupus familiaris
Fu 0.075 - Homo sapiens
T1/2 1.4 hr Rattus norvegicus
T1/2 1.6 hr Canis lupus familiaris
Tmax 0.4 hr Rattus norvegicus
Tmax 0.2 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 0.15 nM 9.82 Inhibition of pig TACE 18032037
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 0.15 nM 9.82 Inhibition of pig TACE 18790648
Blood IC50 = 130.0 nM 6.89 Inhibition of LPS-stimulated TNFalpha release in human whole blood 18032037

Literature References

PubMed DOI Target Context # Activities
18032037 10.1016/j.bmcl.2007.10.093 Unchecked 16
18790648 10.1016/j.bmc.2008.08.058 Unchecked 16
18032037 10.1016/j.bmcl.2007.10.093 Rattus norvegicus 8
18032037 10.1016/j.bmcl.2007.10.093 Canis familiaris 7
18032037 10.1016/j.bmcl.2007.10.093 Serum 3
18032037 10.1016/j.bmcl.2007.10.093 Disintegrin and metalloproteinase domain-containing protein 17 2
18032037 10.1016/j.bmcl.2007.10.093 Stromelysin-1 1
18032037 10.1016/j.bmcl.2007.10.093 Blood 1
18032037 10.1016/j.bmcl.2007.10.093 Caco-2 1
18032037 10.1016/j.bmcl.2007.10.093 Matrilysin 1
18032037 10.1016/j.bmcl.2007.10.093 Stromelysin-2 1
18032037 10.1016/j.bmcl.2007.10.093 Macrophage metalloelastase 1
18032037 10.1016/j.bmcl.2007.10.093 Cytochrome P450 3A4 1
18032037 10.1016/j.bmcl.2007.10.093 Mus musculus 1
18790648 10.1016/j.bmc.2008.08.058 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine