Compound Detail

CHEMBL3298670

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CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(C(F)(F)F)n4[C@@H]3C[C@]21O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298670
Phase	Preclinical
Structure Type	MOL
InChI Key	BEYOARIYBKXOCH-WJOUQXRDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.3

MW (Da)

0.28

ALogP

HBA

HBD

86.6

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.19	6.0686	64.0	7
HeLa CHEMBL399	EC50	6.82	6.82	150.0	1

Parameter	Value	Units	Species
AUC	2149.4	ng.hr.mL-1	Mus musculus
AUC	4270.39	ng.hr.mL-1	Mus musculus
Cmax	3250.0	nM	Mus musculus
Cmax	4180.0	nM	Mus musculus
T1/2	1.2	hr	Mus musculus
T1/2	0.75	hr	Mus musculus
Tmax	0.25	hr	Mus musculus
Tmax	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	64.0	nM	7.19	Antitumor activity against CLL2 cells isolated from CLL patient assessed as cell...	24673739
HeLa	EC50	=	150.0	nM	6.82	Antitumor activity against human HeLa cells assessed as cell viability by MTT as...	24673739
NON-PROTEIN TARGET	EC50	=	330.0	nM	6.48	Antitumor activity against CLL4 cells isolated from CLL patient assessed as cell...	24673739
NON-PROTEIN TARGET	EC50	=	430.0	nM	6.37	Antitumor activity against CLL1 cells isolated from CLL patient assessed as cell...	24673739
NON-PROTEIN TARGET	EC50	=	650.0	nM	6.19	Antitumor activity against CLL6 cells isolated from CLL patient assessed as cell...	24673739
NON-PROTEIN TARGET	EC50	=	660.0	nM	6.18	Antitumor activity against human JVM2 cells assessed as cell viability after 48 ...	24673739
NON-PROTEIN TARGET	EC50	=	3040.0	nM	5.52	Antitumor activity against CLL3 cells isolated from CLL patient assessed as cell...	24673739
NON-PROTEIN TARGET	EC50	=	28400.0	nM	4.55	Antitumor activity against CLL5 cells isolated from CLL patient assessed as cell...	24673739

PubMed	DOI	Target Context	# Activities
24673739	10.1021/jm4016922	Mus musculus	8
24673739	10.1021/jm4016922	NON-PROTEIN TARGET	7
24673739	10.1021/jm4016922	Serum	4
24673739	10.1021/jm4016922	No relevant target	2
24673739	10.1021/jm4016922	Plasma	2
24673739	10.1021/jm4016922	HeLa	1
24673739	10.1021/jm4016922	Liver microsome	1
24673739	10.1021/jm4016922	Liver	1

Data from ChEMBL 36 via Core Engine