EcoDrugPlus


Molecule Category	Free-form
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 ...

Molecule Category

Free-form

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	XRPHATNTVIIJKG-UHFFFAOYSA-N
Smiles	CC1NCCc2c(C)c3ccc(Cl)c(C)c3n12
InChI	InChI=1S/C14H17ClN2/c1-8-11-4-5-12(15)9(2)14(11)17-10(3)16-7-6-13(8)17/h4-5,10,16H,6-7H2,1-3H3

InChI Key

XRPHATNTVIIJKG-UHFFFAOYSA-N

Smiles

CC1NCCc2c(C)c3ccc(Cl)c(C)c3n12

InChI

InChI=1S/C14H17ClN2/c1-8-11-4-5-12(15)9(2)14(11)17-10(3)16-7-6-13(8)17/h4-5,10,16H,6-7H2,1-3H3

Property Name	Value
Molecular Formula	C14H17ClN2
Molecular Weight	248.75
AlogP	3.81
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	16.96
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H17ClN2

Molecular Weight

248.75

AlogP

3.81

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

16.96

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

17.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor	0.4	-	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor

0.4

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	0.4	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.4

Resources	Reference
ChEMBL	CHEMBL2260569
PubChem	76333762

Resources

Reference

ChEMBL

CHEMBL2260569

PubChem

76333762

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, 23^rd March 2026

8-CHLORO-1,5,9-TRIMETHYL-1,2,3,4-TETRAHYDROPYRIMIDO[1,6-A]INDOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References