Compound Detail

CHEMBL3298663

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CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Br)c(Br)n4[C@@H]3C[C@]21O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298663
Phase	Preclinical
Structure Type	MOL
InChI Key	IRISBJGHXIFQBW-GYAIJENASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.1

MW (Da)

0.78

ALogP

HBA

HBD

86.6

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.45

IC50 1 meas. best 5.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.45	5.1267	3530.0	3
HeLa CHEMBL399	EC50	5.44	5.44	3610.0	1
HeLa CHEMBL399	IC50	5.11	5.11	7850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	3530.0	nM	5.45	Antitumor activity against human JVM2 cells assessed as cell viability after 48 ...	24673739
HeLa	EC50	=	3610.0	nM	5.44	Antitumor activity against human HeLa cells assessed as cell viability by MTT as...	24673739
NON-PROTEIN TARGET	EC50	=	4460.0	nM	5.35	Antitumor activity against CLL2 cells isolated from CLL patient assessed as cell...	24673739
HeLa	IC50	=	7850.0	nM	5.11	Cytotoxicity against human HeLa cells after 24 hrs by [3H]-thymidine incorporati...	26951751
NON-PROTEIN TARGET	EC50	=	26300.0	nM	4.58	Antitumor activity against CLL1 cells isolated from CLL patient assessed as cell...	24673739

PubMed	DOI	Target Context	# Activities
26951751	10.1016/j.bmcl.2016.02.051	NON-PROTEIN TARGET	5
24673739	10.1021/jm4016922	NON-PROTEIN TARGET	3
24673739	10.1021/jm4016922	HeLa	1
26951751	10.1016/j.bmcl.2016.02.051	HeLa	1
26951751	10.1016/j.bmcl.2016.02.051	A-431	1

Data from ChEMBL 36 via Core Engine