Compound Detail

CHEMBL3586306

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N=C(CCl)NCCCNc1c2c(c(NCCNC(=N)CCl)c3sccc13)C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3586306
Phase	Preclinical
Structure Type	MOL
InChI Key	CRLVTKYVYLQCSI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

545.5

MW (Da)

4.50

ALogP

HBA

HBD

130.0

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.52

Kd 2 meas. best 6.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	6.78	6.765	168.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.52	5.52	3000.0	1
HEK293 CHEMBL614818	IC50	4.9	4.9	12600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	168.0	nM	6.78	Binding affinity to 5' FAM/3' TAMRA labeled HRAS2 G-quadruplex DNA (unknown orig...	26057859
Unchecked	Kd	=	178.0	nM	6.75	Binding affinity to 5' FAM/3' TAMRA labeled HRAS1 G-quadruplex DNA (unknown orig...	26057859
NON-PROTEIN TARGET	IC50	=	3000.0	nM	5.52	Cytotoxicity against human T24 cells harboring HRAS mutant assessed as reduction...	26057859
HEK293	IC50	=	12600.0	nM	4.9	Cytotoxicity against HEK293 cells harboring wild type HRAS assessed as reduction...	26057859

PubMed	DOI	Target Context	# Activities
26057859	10.1021/acs.jmedchem.5b00409	ADMET	7
26057859	10.1021/acs.jmedchem.5b00409	Unchecked	6
26057859	10.1021/acs.jmedchem.5b00409	T-24	6
26057859	10.1021/acs.jmedchem.5b00409	Molecular identity unknown	5
26057859	10.1021/acs.jmedchem.5b00409	NON-PROTEIN TARGET	2
26057859	10.1021/acs.jmedchem.5b00409	HEK293	1

Data from ChEMBL 36 via Core Engine