CLESACOSTAT

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Search structure


Synonyms	Clesacostat PF-05221304 PF05221304 Pf-05221304
Status
Molecule Category	Free-form
UNII	752DF9PPPI

Structure


InChI Key	LXZMHBHEXAELHH-UHFFFAOYSA-N
Smiles	COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1
InChI	InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H30N4O5
Molecular Weight	502.57
AlogP	4.28
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	114.62
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	37.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Ligase	-	7.53-30	-	-	-
Enzyme	-	7.53-30	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	8.66-33	-	-	-
Macaca fascicularis	-	-	-	-	100
Rattus norvegicus	5.4	7.53-8.24	-	-	29-82

Cross References

Resources	Reference
ChEMBL	CHEMBL4567446
FDA SRS	752DF9PPPI
SureChEMBL	SCHEMBL899298
ZINC	ZINC000114805174

CONTENTS

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025