Compound Detail

CHEMBL5428849

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NCCCCNCCCNC(=O)c1csc(-c2csc(CCN)n2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5428849
Phase	Preclinical
Structure Type	MOL
InChI Key	UIHHDALTZVAFSF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.6

MW (Da)

1.22

ALogP

HBA

HBD

119.0

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 4.78

Kd 1 meas. best 5.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
microRNA 21 CHEMBL1615322	Kd	5.44	5.44	3630.0	1
MRC5 CHEMBL614181	IC50	4.78	4.78	16600.0	1
U-87 MG CHEMBL614247	IC50	4.43	4.43	37400.0	1
Unchecked CHEMBL612545	IC50	4.17	4.17	67300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
microRNA 21	Kd	=	3630.0	nM	5.44	Binding affinity to 5'-fluorescein labeled pre-miR-21 (unknown origin) by fluore...	37449818
MRC5	IC50	=	16600.0	nM	4.78	Antiproliferative activity against human MRC5 cells incubated for 72 hrs by WST-...	37449818
U-87 MG	IC50	=	37400.0	nM	4.43	Antiproliferative activity against human U87 cells incubated for 72 hrs by WST-1...	37449818
Unchecked	IC50	=	67300.0	nM	4.17	Antiproliferative activity against human N13-1300 cells incubated for 72 hrs by ...	37449818

PubMed	DOI	Target Context	# Activities
37449818	10.1021/acs.jmedchem.3c00797	microRNA 21	2
37449818	10.1021/acs.jmedchem.3c00797	Unchecked	2
37449818	10.1021/acs.jmedchem.3c00797	U-87 MG	1
37449818	10.1021/acs.jmedchem.3c00797	MRC5	1

Data from ChEMBL 36 via Core Engine