Compound Detail

CHEMBL143532

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COc1ccc2nc3c(C(=O)NCCN(C)C)cccc3c(N)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL143532
Phase	Preclinical
Structure Type	MOL
InChI Key	SXNHIXQKNDCVNZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

2.27

ALogP

HBA

HBD

80.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-8 CHEMBL613510	IC50	6.22	6.22	600.0	1
L1210 CHEMBL386	IC50	6.17	6.17	670.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-8	IC50	=	600.0	nM	6.22	In vitro inhibitory activity was determined against Human colon tumor (HCT-8) ce...	3560160
L1210	IC50	=	670.0	nM	6.17	Evaluated for concentration which when added to cultures of L1210 leukemia cells...	3572974
L1210	IC50	=	670.0	nM	6.17	In vitro inhibition of Murine leukemia (L1210) cell growth.	3560160

PubMed	DOI	Target Context	# Activities
3572974	10.1021/jm00388a019	Calf thymus DNA	9
3560160	10.1021/jm00387a013	Mus musculus	4
3572974	10.1021/jm00388a019	P388	2
3560160	10.1021/jm00387a013	No relevant target	2
3560160	10.1021/jm00387a013	Calf thymus DNA	2
3959026	10.1021/jm00154a008	Calf thymus DNA	2
3572974	10.1021/jm00388a019	L1210	1
3572974	10.1021/jm00388a019	Nucleic Acid	1
3560160	10.1021/jm00387a013	L1210	1
3560160	10.1021/jm00387a013	HCT-8	1
3560160	10.1021/jm00387a013	Unchecked	1
3959026	10.1021/jm00154a008	L1210	1
3959026	10.1021/jm00154a008	HCT-8	1
3959026	10.1021/jm00154a008	Mus musculus	1
3959026	10.1021/jm00154a008	P388	1
3959026	10.1021/jm00154a008	Unchecked	1

Data from ChEMBL 36 via Core Engine