EcoDrugPlus


Synonyms	6-Chloroguanine
Molecule Category	Free-form
UNII	83V03P835E
EPA CompTox	DTXSID9074432
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

6-Chloroguanine

Molecule Category

Free-form

UNII

83V03P835E

EPA CompTox

DTXSID9074432

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	RYYIULNRIVUMTQ-UHFFFAOYSA-N
Smiles	Nc1nc(Cl)c2nc[nH]c2n1
InChI	InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)

InChI Key

RYYIULNRIVUMTQ-UHFFFAOYSA-N

Smiles

Nc1nc(Cl)c2nc[nH]c2n1

InChI

InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)

Property Name	Value
Molecular Formula	C5H4ClN5
Molecular Weight	169.57
AlogP	0.41
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	80.47
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H4ClN5

Molecular Weight

169.57

AlogP

0.41

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

80.47

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

11.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily	-	5	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	5	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
CAS NUMBER	10310-21-1
ChEMBL	CHEMBL226396
FDA SRS	83V03P835E
PDB	6GU
PubChem	5360349
SureChEMBL	SCHEMBL6711
ZINC	ZINC12958304

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

6-CHLOROGUANINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References