Compound Detail

CHEMBL377962

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL377962
Phase	Preclinical
Structure Type	MOL
InChI Key	DURANLOQWQNLQN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.4

MW (Da)

5.49

ALogP

HBA

HBD

77.8

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	8.16	7.28	6.9	3
MX1 CHEMBL613704	IC50	7.24	7.24	58.0	1
A549 CHEMBL392	IC50	6.97	6.97	108.0	1
HCT-116 CHEMBL394	IC50	6.9	6.9	125.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	6.9	nM	8.16	Antiproliferative activity against human CCRF-CEM cell line	16759114
MX1	IC50	=	58.0	nM	7.24	Antiproliferative activity against human MX1 cell line	16759114
A549	IC50	=	108.0	nM	6.97	Antiproliferative activity against human A549 cell line	16759114
HCT-116	IC50	=	125.0	nM	6.9	Antiproliferative activity against human HCT116 cell line	16759114
CCRF-CEM	IC50	=	139.0	nM	6.86	Antiproliferative activity against human taxol resistant CCRF-CEM cell line	16759114
CCRF-CEM	IC50	=	152.0	nM	6.82	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