Compound Detail

CHEMBL505905

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COc1ccc(Nc2c3ccccc3nc3c(C)cccc23)cc1NC(=O)Nc1ccc(N(CCCl)CCCl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL505905
Phase	Preclinical
Structure Type	MOL
InChI Key	JBOYBAXHBFKPAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

588.5

MW (Da)

8.38

ALogP

HBA

HBD

78.5

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	8.04	7.8633	9.2	3
HCT-116 CHEMBL394	IC50	7.13	7.13	74.9	1
MX1 CHEMBL613704	IC50	6.43	6.43	367.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	9.2	nM	8.04	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay	18450456
CCRF-CEM	IC50	=	11.5	nM	7.94	Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as...	18450456
CCRF-CEM	IC50	=	24.6	nM	7.61	Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ...	18450456
HCT-116	IC50	=	74.9	nM	7.13	Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay	18450456
MX1	IC50	=	367.3	nM	6.43	Cytotoxicity against human MX1 cells after 72 hrs by SRB assay	18450456

PubMed	DOI	Target Context	# Activities
18450456	10.1016/j.bmc.2008.04.024	CCRF-CEM	5
18450456	10.1016/j.bmc.2008.04.024	MX1	1
18450456	10.1016/j.bmc.2008.04.024	HCT-116	1

Data from ChEMBL 36 via Core Engine