Compound Detail

CHEMBL5542599

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Cc1nc2c(C)cccc2cc1C(=O)N/N=C/c1c(C)[nH]c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5542599
Phase	Preclinical
Structure Type	MOL
InChI Key	CGLMGVRMCXUULK-FSJBWODESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

4.41

ALogP

HBA

HBD

70.1

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
OCI-AML2 CHEMBL2366220	IC50	4.98	4.98	10420.0	1
K562 CHEMBL385	IC50	4.96	4.96	11050.0	1
U-266 CHEMBL2366315	IC50	4.76	4.76	17450.0	1
U-937 CHEMBL612794	IC50	4.7	4.7	20040.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
OCI-AML2	IC50	=	10420.0	nM	4.98	Antiproliferative activity against human OCI-AML2 cells incubated for 48 hrs by ...	38795517
K562	IC50	=	11050.0	nM	4.96	Antiproliferative activity against human K562 cells incubated for 48 hrs by MTS ...	38795517
U-266	IC50	=	17450.0	nM	4.76	Antiproliferative activity against human U-266 cells incubated for 48 hrs by MTS...	38795517
U-937	IC50	=	20040.0	nM	4.7	Antiproliferative activity against human U-937 cells incubated for 48 hrs by MTS...	38795517

PubMed	DOI	Target Context	# Activities
38795517	10.1016/j.ejmech.2024.116524	U-266	1
38795517	10.1016/j.ejmech.2024.116524	U-937	1
38795517	10.1016/j.ejmech.2024.116524	K562	1
38795517	10.1016/j.ejmech.2024.116524	OCI-AML2	1

Data from ChEMBL 36 via Core Engine