Compound Detail

CHEMBL517196

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cl.O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL517196
Phase	Preclinical
Structure Type	MOL
InChI Key	CUJHVZBYFKJUBF-ZFPZVOAWSA-N
Parent Compound	CHEMBL1187735
Active Moiety	CHEMBL1187735

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.6

MW (Da)

5.74

ALogP

HBA

HBD

49.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	5.94	5.94	1160.0	1
ADMET CHEMBL612558	IC50	5.83	5.83	1480.0	1
L1210 CHEMBL386	IC50	5.08	5.08	8400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	1160.0	nM	5.94	Cytotoxicity against human CEM cells	16996657
ADMET	IC50	=	1480.0	nM	5.83	Cytotoxicity against human Molt4/C8 cells	16996657
L1210	IC50	=	8400.0	nM	5.08	Cytotoxicity against human mouse L1210 cells	16996657

PubMed	DOI	Target Context	# Activities
20064715	10.1016/j.bmcl.2009.12.076	ADMET	3
24139941	10.1016/j.bmc.2013.09.065	Plasmodium falciparum	3
18513966	10.1016/j.bmcl.2008.05.034	ATP-dependent translocase ABCB1	2
18513966	10.1016/j.bmcl.2008.05.034	No relevant target	2
18282710	10.1016/j.bmc.2008.02.009	Mycobacterium tuberculosis	2
20064715	10.1016/j.bmcl.2009.12.076	HSC-2	2
20064715	10.1016/j.bmcl.2009.12.076	HL-60	2
20064715	10.1016/j.bmcl.2009.12.076	HSC-4	2
16996657	10.1016/j.ejmech.2006.08.002	ADMET	1
16996657	10.1016/j.ejmech.2006.08.002	CCRF-CEM	1
16996657	10.1016/j.ejmech.2006.08.002	L1210	1
18513966	10.1016/j.bmcl.2008.05.034	L5178Y	1
18282710	10.1016/j.bmc.2008.02.009	No relevant target	1

Data from ChEMBL 36 via Core Engine