Compound Detail

CHEMBL343732

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OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL343732
Phase	Preclinical
Structure Type	MOL
InChI Key	KUUJEXLRLIPQQJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.2

MW (Da)

3.59

ALogP

HBA

HBD

40.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.28

Kd 1 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.28	6.28	520.0	1
DNA polymerase CHEMBL3988586	IC50	5.2	5.2	6300.0	1
Vaccinia virus CHEMBL613493	IC50	5.2	5.2	6300.0	1
Apoptosis regulator BAX CHEMBL5318	Kd	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	520.0	nM	6.28	In vitro inhibition of Bax regulated release of cytochrome C was determined usin...	14521400
Vaccinia virus	IC50	=	6300.0	nM	5.2	Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay	18808105
DNA polymerase	IC50	=	6300.0	nM	5.2	Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimize...	-
Apoptosis regulator BAX	Kd	=	15000.0	nM	4.82	Binding affinity to recombinant human BAX (1 to 92 residues) expressed in Escher...	33939407

PubMed	DOI	Target Context	# Activities
14521400	10.1021/jm034107j	HeLa	4
18808105	10.1021/jm800366g	Vaccinia virus	3
18808105	10.1021/jm800366g	ADMET	1
33939407	10.1021/acs.jmedchem.0c02200	Apoptosis regulator BAX	1

Data from ChEMBL 36 via Core Engine