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Compound Detail

CHEMBL234622

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C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234622
Phase Preclinical
Structure Type MOL
InChI Key HQLNLEFFXBXJIW-OAHLLOKOSA-N
2
Targets
2
Activities
1
Assay Types
13
PK Parameters
7
Publications
0
Known Names

Molecular Properties

376.9
MW (Da)
3.59
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClFN2O2
MW 376.86
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.83

Activity Summary

IC50 2 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.07 7.07 86.0 1
C-C chemokine receptor type 1
CHEMBL2413
 IC50 6.07 6.07 860.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.kg-1 Homo sapiens
CL 63.0 mL.min-1.kg-1 Rattus norvegicus
CL 27.0 mL.min-1.kg-1 Canis lupus familiaris
CL 40.0 mL.min-1.kg-1 Macaca fascicularis
CL - - Canis lupus familiaris
CL - - Macaca fascicularis
CL - - Rattus norvegicus
F - % Canis lupus familiaris
F - % Rattus norvegicus
F - % Macaca fascicularis
t1/2 - - Canis lupus familiaris
t1/2 - - Macaca fascicularis
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 86.0 nM 7.07 Activity at CCL3 by chemotaxis assay 17383873
C-C chemokine receptor type 1 IC50 = 860.0 nM 6.07 Binding Affinity at CCL3 17383873

Literature References

PubMed DOI Target Context # Activities
17383873 10.1016/j.bmcl.2007.03.037 Canis familiaris 4
17383873 10.1016/j.bmcl.2007.03.037 Cynomolgus monkey 4
17383873 10.1016/j.bmcl.2007.03.037 Rattus norvegicus 4
17383873 10.1016/j.bmcl.2007.03.037 Liver microsomes 2
17383873 10.1016/j.bmcl.2007.03.037 ADMET 2
17383873 10.1016/j.bmcl.2007.03.037 C-C chemokine receptor type 1 1
17383873 10.1016/j.bmcl.2007.03.037 Unchecked 1

Data from ChEMBL 36 via Core Engine