Compound Detail

CHEMBL436566

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Cc1ccc(Cn2nc3c(c2C)N=C[C@@H]2CCCN2C3=O)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL436566
Phase	Preclinical
Structure Type	MOL
InChI Key	DKBAZXHZAYKSQH-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.4

MW (Da)

3.18

ALogP

HBA

HBD

50.5

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	5.4	5.3	4000.0	4
LoVo CHEMBL614721	IC50	5.22	4.81	6000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	4000.0	nM	5.4	Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell...	7996544
L1210	IC50	=	4000.0	nM	5.4	Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell...	7996544
L1210	IC50	=	5000.0	nM	5.3	Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell...	7996544
LoVo	IC50	=	6000.0	nM	5.22	Tested in vitro for inhibition after 144 hr against human colon carcinoma LoVo/D...	7996544
L1210	IC50	=	8000.0	nM	5.1	Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell...	7996544
LoVo	IC50	=	40000.0	nM	4.4	Tested in vitro for inhibition after 144 hr exposure against human colon carcino...	7996544

PubMed	DOI	Target Context	# Activities
7996544	10.1021/jm00051a009	L1210	4
7996544	10.1021/jm00051a009	Unchecked	3
7996544	10.1021/jm00051a009	LoVo	2

Data from ChEMBL 36 via Core Engine