Compound Detail

CHEMBL4080997

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O=C(c1ccc(F)cc1)N(N=C1C(Cl)=C(Cl)C(Cl)=C1Cl)C(=O)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4080997
Phase	Preclinical
Structure Type	MOL
InChI Key	QALDGGJEBWICTR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

476.1

MW (Da)

6.00

ALogP

HBA

HBD

49.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RPMI-8226 CHEMBL614882	IC50	6.7	6.7	200.0	2
MM1.S CHEMBL4296471	IC50	6.52	6.52	300.0	2
PBL CHEMBL614233	IC50	5.7	5.7	2000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RPMI-8226	IC50	=	200.0	nM	6.7	Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay	28916338
RPMI-8226	IC50	=	200.0	nM	6.7	Cytotoxicity in human RPMI8226 cells incubated for 48 hrs by MTT assay	-
MM1.S	IC50	=	300.0	nM	6.52	Cytotoxicity against human MM1S cells after 48 hrs by MTT assay	28916338
MM1.S	IC50	=	300.0	nM	6.52	Cytotoxicity in human MM1S cells incubated for 48 hrs by MTT assay	-
PBL	IC50	=	2000.0	nM	5.7	Cytotoxicity against PBL (unknown origin) after 48 hrs by MTT assay	28916338
PBL	IC50	=	2000.0	nM	5.7	Cytotoxicity in human PBL cells incubated for 48 hrs by MTT assay	-

PubMed	DOI	Target Context	# Activities
28916338	10.1016/j.bmcl.2017.09.002	DEP domain-containing mTOR-interacting protein	4
28916338	10.1016/j.bmcl.2017.09.002	RPMI-8226	2
28916338	10.1016/j.bmcl.2017.09.002	Unchecked	1
28916338	10.1016/j.bmcl.2017.09.002	PBL	1
28916338	10.1016/j.bmcl.2017.09.002	MM1.S	1

Data from ChEMBL 36 via Core Engine