Compound Detail

CHEMBL5424270

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C#CCN(C)CCCOc1ccc(N(CCC)C(=O)c2cc(C(C)C)c(O)cc2O)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5424270
Phase	Preclinical
Structure Type	MOL
InChI Key	HGPZACMXJQHILC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.0

MW (Da)

5.27

ALogP

HBA

HBD

73.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	6.77	6.77	170.0	1
Amine oxidase [flavin-containing] A CHEMBL3681	IC50	5.41	5.41	3860.0	1
Unchecked CHEMBL612545	IC50	5.08	5.08	8420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	IC50	=	170.0	nM	6.77	Inhibition of human recombinant HSP90alpha preincubated for 30 mins followed by ...	37172473
Amine oxidase [flavin-containing] A	IC50	=	3860.0	nM	5.41	Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C...	37172473
Unchecked	IC50	=	8420.0	nM	5.08	Antiproliferative activity against mouse GL26 cells assessed as inhibition of ce...	37172473

PubMed	DOI	Target Context	# Activities
37172473	10.1016/j.ejmech.2023.115459	Amine oxidase [flavin-containing] A	1
37172473	10.1016/j.ejmech.2023.115459	Heat shock protein HSP 90-alpha	1
37172473	10.1016/j.ejmech.2023.115459	Unchecked	1
37172473	10.1016/j.ejmech.2023.115459	A549	1
37172473	10.1016/j.ejmech.2023.115459	U-251	1

Data from ChEMBL 36 via Core Engine