Compound Detail

CHEMBL5416112

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CCCNCCCOc1c(C(=O)CCCc2ccccc2)ccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5416112
Phase	Preclinical
Structure Type	MOL
InChI Key	LTGZFKQGWXDSNM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

5.81

ALogP

HBA

HBD

38.3

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 5.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CRMM-1 CHEMBL5441368	IC50	5.14	5.14	7200.0	1
CRMM-2 CHEMBL5465459	IC50	5.12	5.12	7500.0	1
Unchecked CHEMBL612545	IC50	4.97	4.9133	10800.0	3
L02 CHEMBL4296457	IC50	4.55	4.55	28400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CRMM-1	IC50	=	7200.0	nM	5.14	Antiproliferative activity against human CRMM-1 cells cells assessed as cell gro...	36868105
CRMM-2	IC50	=	7500.0	nM	5.12	Antiproliferative activity against human CRMM-2 cells cells assessed as cell gro...	36868105
Unchecked	IC50	=	10800.0	nM	4.97	Antiproliferative activity against human CM-AS16 cells cells assessed as cell gr...	36868105
Unchecked	IC50	=	11650.0	nM	4.93	Antiproliferative activity against human CM2005.1 cells cells assessed as cell g...	36868105
Unchecked	IC50	=	14500.0	nM	4.84	Antiproliferative activity against human PIG1 cells cells assessed as cell growt...	36868105
L02	IC50	=	28400.0	nM	4.55	Antiproliferative activity against human HL7702 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