Compound Detail

CHEMBL379854

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COc1cc(N)cc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL379854
Phase	Preclinical
Structure Type	MOL
InChI Key	KFSHKLVQXSRDFA-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 7 meas. best 8.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	8.17	7.68	6.7	4
MX1 CHEMBL613704	IC50	7.55	7.55	28.1	1
HCT-116 CHEMBL394	IC50	7.27	7.27	53.8	1
A549 CHEMBL392	IC50	7.04	7.04	90.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	6.7	nM	8.17	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT-tetrazolium assay	18752869
CCRF-CEM	IC50	=	11.9	nM	7.92	Antiproliferative activity against human CCRF-CEM cell line	16759114
MX1	IC50	=	28.1	nM	7.55	Antiproliferative activity against human MX1 cell line	16759114
CCRF-CEM	IC50	=	46.9	nM	7.33	Antiproliferative activity against human vinblastine resistant CCRF-CEM cell lin...	16759114
CCRF-CEM	IC50	=	49.8	nM	7.3	Antiproliferative activity against human taxol resistant CCRF-CEM cell line	16759114
HCT-116	IC50	=	53.8	nM	7.27	Antiproliferative activity against human HCT116 cell line	16759114
A549	IC50	=	90.2	nM	7.04	Antiproliferative activity against human A549 cell line	16759114

PubMed	DOI	Target Context	# Activities
16759114	10.1021/jm060197r	CCRF-CEM	3
16759114	10.1021/jm060197r	Mus musculus	3
18752869	10.1016/j.ejmech.2008.07.016	CCRF-CEM	3
18752869	10.1016/j.ejmech.2008.07.016	No relevant target	3
16759114	10.1021/jm060197r	MX1	2
16759114	10.1021/jm060197r	A549	1
16759114	10.1021/jm060197r	HCT-116	1

Data from ChEMBL 36 via Core Engine