Compound Detail

CHEMBL210473

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COc1ccc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)cc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210473
Phase	Preclinical
Structure Type	MOL
InChI Key	QKUMGELWEQEFRA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

499.4

MW (Da)

5.88

ALogP

HBA

HBD

72.6

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	7.91	7.4567	12.3	3
MX1 CHEMBL613704	IC50	7.62	7.62	24.1	1
HCT-116 CHEMBL394	IC50	7.32	7.32	48.2	1
A549 CHEMBL392	IC50	6.93	6.93	118.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	12.3	nM	7.91	Antiproliferative activity against human CCRF-CEM cell line	16759114
MX1	IC50	=	24.1	nM	7.62	Antiproliferative activity against human MX1 cell line	16759114
HCT-116	IC50	=	48.2	nM	7.32	Antiproliferative activity against human HCT116 cell line	16759114
CCRF-CEM	IC50	=	57.5	nM	7.24	Antiproliferative activity against human taxol resistant CCRF-CEM cell line	16759114
CCRF-CEM	IC50	=	60.1	nM	7.22	Antiproliferative activity against human vinblastine resistant CCRF-CEM cell lin...	16759114
A549	IC50	=	118.3	nM	6.93	Antiproliferative activity against human A549 cell line	16759114

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

Data from ChEMBL 36 via Core Engine