Compound Detail

CHEMBL5416438

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CCCNCC(O)COc1ccccc1CCCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5416438
Phase	Preclinical
Structure Type	MOL
InChI Key	PBUHKQPKKCJYFG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.5

MW (Da)

3.60

ALogP

HBA

HBD

41.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.22	5.0133	6000.0	3
CRMM-1 CHEMBL5441368	IC50	5.04	5.04	9200.0	1
L02 CHEMBL4296457	IC50	4.71	4.71	19300.0	1
CRMM-2 CHEMBL5465459	IC50	4.68	4.68	20900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6000.0	nM	5.22	Antiproliferative activity against human CM-AS16 cells cells assessed as cell gr...	36868105
CRMM-1	IC50	=	9200.0	nM	5.04	Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	9600.0	nM	5.02	Antiproliferative activity against human CM2005.1 cells cells assessed as cell g...	36868105
Unchecked	IC50	=	15700.0	nM	4.8	Antiproliferative activity against human PIG1 cells cells assessed as cell growt...	36868105
L02	IC50	=	19300.0	nM	4.71	Antiproliferative activity against human HL7702 cells cells assessed as cell gro...	36868105
CRMM-2	IC50	=	20900.0	nM	4.68	Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro...	36868105

PubMed	DOI	Target Context	# Activities
36868105	10.1016/j.ejmech.2023.115238	Unchecked	4
36868105	10.1016/j.ejmech.2023.115238	CRMM-2	1
36868105	10.1016/j.ejmech.2023.115238	CRMM-1	1
36868105	10.1016/j.ejmech.2023.115238	L02	1

Data from ChEMBL 36 via Core Engine