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Compound Detail

CHEMBL198949

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CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198949
Phase Preclinical
Structure Type MOL
InChI Key DUFKTZBQJIHIAQ-VGZDNEPHSA-N
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
4.18
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.73
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 C23H25ClFN3O2
MW 429.92
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.43

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 9.0 7.755 1.0 4
C-C chemokine receptor type 1
CHEMBL3872
 IC50 6.24 6.24 580.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 784.0 ng.hr.mL-1 Rattus norvegicus
Cmax 850.0 nM Rattus norvegicus
F 95.0 % Rattus norvegicus
T1/2 16.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 1.0 nM 9.0 Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium ... 16198561
C-C chemokine receptor type 1 IC50 = 9.97 nM 8.0 Inhibitory effect on transwell chemotaxis induced by 1 nM MIP-1alpha in mouse pr... 16198561
C-C chemokine receptor type 1 IC50 = 30.0 nM 7.52 Antagonistic activity at human CCR1 in CHO-K1 cells 16198561
C-C chemokine receptor type 1 IC50 = 320.0 nM 6.5 Antagonistic activity at rat CCR1 in CHO-K1 cells 16198561
C-C chemokine receptor type 1 IC50 = 580.0 nM 6.24 Antagonistic activity at mouse CCR1 in CHO-K1 cells 16198561

Literature References

PubMed DOI Target Context # Activities
16198561 10.1016/j.bmcl.2005.08.057 C-C chemokine receptor type 1 5
16198561 10.1016/j.bmcl.2005.08.057 Rattus norvegicus 4
16198561 10.1016/j.bmcl.2005.08.057 Homo sapiens 2
16198561 10.1016/j.bmcl.2005.08.057 Delta-type opioid receptor 1
16198561 10.1016/j.bmcl.2005.08.057 Muscarinic acetylcholine receptor M5 1
16198561 10.1016/j.bmcl.2005.08.057 Muscarinic acetylcholine receptor M4 1
16198561 10.1016/j.bmcl.2005.08.057 Muscarinic acetylcholine receptor M3 1
16198561 10.1016/j.bmcl.2005.08.057 Muscarinic acetylcholine receptor M2 1
16198561 10.1016/j.bmcl.2005.08.057 Muscarinic acetylcholine receptor M1 1
16198561 10.1016/j.bmcl.2005.08.057 5-hydroxytryptamine receptor 7 1
16198561 10.1016/j.bmcl.2005.08.057 5-hydroxytryptamine receptor 6 1
16198561 10.1016/j.bmcl.2005.08.057 Serotonin 3 (5-HT3) receptor 1
16198561 10.1016/j.bmcl.2005.08.057 5-hydroxytryptamine receptor 2C 1
16198561 10.1016/j.bmcl.2005.08.057 5-hydroxytryptamine receptor 2B 1
16198561 10.1016/j.bmcl.2005.08.057 5-hydroxytryptamine receptor 2A 1
16198561 10.1016/j.bmcl.2005.08.057 5-hydroxytryptamine receptor 1B 1
16198561 10.1016/j.bmcl.2005.08.057 5-hydroxytryptamine receptor 1A 1
16198561 10.1016/j.bmcl.2005.08.057 C-C chemokine receptor type 6 1
16198561 10.1016/j.bmcl.2005.08.057 C-C chemokine receptor type 5 1
16198561 10.1016/j.bmcl.2005.08.057 C-C chemokine receptor type 3 1

Data from ChEMBL 36 via Core Engine