Compound Detail

CHEMBL5596404

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O=c1c2c(n3ccnc3n1Cc1ccccc1)CCN(Cc1cccc(Br)c1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5596404
Phase	Preclinical
Structure Type	MOL
InChI Key	OZVJLMFCNQOTMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.4

MW (Da)

3.87

ALogP

HBA

HBD

42.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.51

EC50 1 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.51	6.51	310.0	1
ATP-dependent Clp protease proteolytic subunit, mitochondrial CHEMBL4523305	EC50	6.5	6.5	320.0	1
MIA PaCa-2 CHEMBL614725	IC50	6.39	6.39	410.0	1
HCT-116 CHEMBL394	IC50	6.27	6.27	540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	310.0	nM	6.51	Antiproliferative activity against human HL-60 cells assessed as inhibition of c...	39172943
ATP-dependent Clp protease proteolytic subunit, mitochondrial	EC50	=	320.0	nM	6.5	Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia co...	39172943
MIA PaCa-2	IC50	=	410.0	nM	6.39	Antiproliferative activity against human MIA PaCa-2 cells assessed as inhibition...	39172943
HCT-116	IC50	=	540.0	nM	6.27	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	39172943

PubMed	DOI	Target Context	# Activities
39172943	10.1021/acs.jmedchem.4c00798	ATP-dependent Clp protease proteolytic subunit, mitochondrial	1
39172943	10.1021/acs.jmedchem.4c00798	MIA PaCa-2	1
39172943	10.1021/acs.jmedchem.4c00798	HCT-116	1
39172943	10.1021/acs.jmedchem.4c00798	HL-60	1

Data from ChEMBL 36 via Core Engine