Compound Detail

CHEMBL211010

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OCc1cc(O)cc(Nc2c3ccccc3nc3c(OCCCCN(CCCl)CCCl)cccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL211010
Phase	Preclinical
Structure Type	MOL
InChI Key	IIDYACZCJXPIMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.5

MW (Da)

6.27

ALogP

HBA

HBD

77.8

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	8.23	7.21	5.9	3
MX1 CHEMBL613704	IC50	8.14	8.14	7.2	1
HCT-116 CHEMBL394	IC50	8.04	8.04	9.1	1
A549 CHEMBL392	IC50	7.6	7.6	25.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	5.9	nM	8.23	Antiproliferative activity against human CCRF-CEM cell line	16759114
MX1	IC50	=	7.2	nM	8.14	Antiproliferative activity against human MX1 cell line	16759114
HCT-116	IC50	=	9.1	nM	8.04	Antiproliferative activity against human HCT116 cell line	16759114
A549	IC50	=	25.1	nM	7.6	Antiproliferative activity against human A549 cell line	16759114
CCRF-CEM	IC50	=	117.0	nM	6.93	Antiproliferative activity against human taxol resistant CCRF-CEM cell line	16759114
CCRF-CEM	IC50	=	338.0	nM	6.47	Antiproliferative activity against human vinblastine resistant CCRF-CEM cell lin...	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