Compound Detail

CHEMBL210758

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Cc1cc(N)cc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210758
Phase	Preclinical
Structure Type	MOL
InChI Key	VXWZEWQICYNSKD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

483.4

MW (Da)

6.18

ALogP

HBA

HBD

63.4

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	8.39	7.9267	4.1	3
MX1 CHEMBL613704	IC50	7.66	7.66	21.9	1
HCT-116 CHEMBL394	IC50	7.63	7.63	23.2	1
A549 CHEMBL392	IC50	7.35	7.35	44.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	4.1	nM	8.39	Antiproliferative activity against human CCRF-CEM cell line	16759114
CCRF-CEM	IC50	=	18.8	nM	7.73	Antiproliferative activity against human vinblastine resistant CCRF-CEM cell lin...	16759114
CCRF-CEM	IC50	=	21.7	nM	7.66	Antiproliferative activity against human taxol resistant CCRF-CEM cell line	16759114
MX1	IC50	=	21.9	nM	7.66	Antiproliferative activity against human MX1 cell line	16759114
HCT-116	IC50	=	23.2	nM	7.63	Antiproliferative activity against human HCT116 cell line	16759114
A549	IC50	=	44.9	nM	7.35	Antiproliferative activity against human A549 cell line	16759114

PubMed	DOI	Target Context	# Activities
16759114	10.1021/jm060197r	CCRF-CEM	3
16759114	10.1021/jm060197r	MX1	2
16759114	10.1021/jm060197r	A549	1
16759114	10.1021/jm060197r	HCT-116	1
16759114	10.1021/jm060197r	Mus musculus	1

Data from ChEMBL 36 via Core Engine