AZD4818


Synonyms	AZD-4818 Azd 4818 Azd-4818 Azd4818
Status
Molecule Category	UNKNOWN
UNII	S5UP6P540K


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	RKWKLTLIBREDHD-DEOSSOPVSA-N
Smiles	CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1
InChI	InChI=1S/C24H32ClN3O4/c1-17(29)27-22-8-7-21(30)13-23(22)32-16-24(2,31)15-26-20-9-11-28(12-10-20)14-18-3-5-19(25)6-4-18/h3-8,13,20,26,30-31H,9-12,14-16H2,1-2H3,(H,27,29)/t24-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H32ClN3O4
Molecular Weight	461.99
AlogP	3.39
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	94.06
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	32.0

Bioactivity

Mechanism of Action	Action	Reference
C-C chemokine receptor type 1 antagonist	ANTAGONIST	PubMed


Protein: C-C chemokine receptor type 1 Description: C-C chemokine receptor type 1 Organism : Homo sapiens P32246 ENSG00000163823

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor	-	-	-	5	-

Assay Description	Organism	Bioactivity	Reference
Binding affinity to CCR1	None	5.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2178570
FDA SRS	S5UP6P540K
SureChEMBL	SCHEMBL523439

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).