EcoDrugPlus


Synonyms	Pf-06821497
Status
Molecule Category	Free-form
UNII	S4L4MM20B6

Synonyms

Pf-06821497

Status

Molecule Category

Free-form

UNII

S4L4MM20B6


InChI Key	RXCVUHMIWHRLDF-HXUWFJFHSA-N
Smiles	COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](OC)C3COC3)c(Cl)c2C1=O
InChI	InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1

InChI Key

RXCVUHMIWHRLDF-HXUWFJFHSA-N

Smiles

COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](OC)C3COC3)c(Cl)c2C1=O

InChI

InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1

Property Name	Value
Molecular Formula	C22H24Cl2N2O5
Molecular Weight	467.35
AlogP	3.53
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	80.86
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H24Cl2N2O5

Molecular Weight

467.35

AlogP

3.53

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

80.86

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

31.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Epigenetic regulator Writer Protein methyltransferase	-	4	-	70	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Epigenetic regulator Writer Protein methyltransferase

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	4-6	-	70	-
Mus musculus	-	-	-	-	13.8-47.9

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

4-6

Mus musculus

13.8-47.9

Resources	Reference
ChEMBL	CHEMBL4080228
DrugBank	DB14799
FDA SRS	S4L4MM20B6
Guide to Pharmacology	10516
PDB	CJD
PubChem	118572065
SureChEMBL	SCHEMBL17330426

Resources

Reference

ChEMBL

CHEMBL4080228

DrugBank

DB14799

FDA SRS

S4L4MM20B6

Guide to Pharmacology

PDB

PubChem

SureChEMBL

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PF-06821497

Structure

Physicochemical Descriptors

Pharmacology

Cross References