EcoDrugPlus


Synonyms	BDBM50134936 CHEMBL147806 GSK 369796 GSK369796 Gsk-369796 Gsk369796 N-tert-butyl isoquine N-tert-butylisoquine Ntbisq ZINC1912685
Status
Molecule Category	Free-form
UNII	NSC8QP4B6Z


InChI Key	ZVMMVSSEAMUNGI-UHFFFAOYSA-N
Smiles	CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChI	InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24)

Property Name	Value
Molecular Formula	C20H22ClN3O
Molecular Weight	355.87
AlogP	5.23
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	57.18
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	25.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Plasmodium falciparum	-	30.03-32.75	-	-	-
Plasmodium falciparum 3D7	-	11.2	-	-	-
Plasmodium falciparum HB3	-	12.6	-	-	-
Plasmodium falciparum K1	-	13.2	-	-	-

Resources	Reference
ChEMBL	CHEMBL147806
FDA SRS	NSC8QP4B6Z
Guide to Pharmacology	10411
ZINC	ZINC000001912685

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

GSK-369796

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Physicochemical Descriptors

Pharmacology

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