EcoDrugPlus


Synonyms	Brd4 inhibitor plx51107 Plx 51107 Plx-51107
Status
Molecule Category	Free-form
UNII	W758F1L9ND

Synonyms

Brd4 inhibitor plx51107

Plx 51107

Plx-51107

Status

Molecule Category

Free-form

UNII

W758F1L9ND


InChI Key	AMSUHYUVOVCWTP-INIZCTEOSA-N
Smiles	Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1
InChI	InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1

InChI Key

AMSUHYUVOVCWTP-INIZCTEOSA-N

Smiles

Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1

InChI

InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1

Property Name	Value
Molecular Formula	C26H22N4O3
Molecular Weight	438.49
AlogP	5.68
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	94.04
Molecular species	ACID
Aromatic Rings	5.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H22N4O3

Molecular Weight

438.49

AlogP

5.68

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

94.04

Molecular species

ACID

Aromatic Rings

5.0

Heavy Atoms

33.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Epigenetic regulator Reader Bromodomain	-	-	1.7-6.1	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Epigenetic regulator Reader Bromodomain

1.7-6.1

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.156	1.7-6.1	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.156

1.7-6.1

Resources	Reference
ChEMBL	CHEMBL4521078
FDA SRS	W758F1L9ND
PDB	6JF
PubChem	90448953
SureChEMBL	SCHEMBL16085681

Resources

Reference

ChEMBL

FDA SRS

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...

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Last update: Monday, 3 November 2025

PLX-51107

Structure

Physicochemical Descriptors

Pharmacology

Cross References