Compound Detail

CHEMBL5184279

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N#Cc1c(-c2ccc(F)cc2)nc2c(c(-c3ccccc3)nn2-c2ccccc2)c1-c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5184279
Phase	Preclinical
Structure Type	MOL
InChI Key	DEEPIAVUPICSMT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.5

MW (Da)

7.14

ALogP

HBA

HBD

74.7

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KOPN-8 CHEMBL4296456	IC50	5.89	5.89	1300.0	1
ML-2 CHEMBL614356	IC50	5.17	5.17	6700.0	1
RS4-11 CHEMBL2366159	IC50	5.0	5.0	9900.0	1
K562 CHEMBL385	IC50	4.99	4.99	10200.0	1
MV4-11 CHEMBL613835	IC50	4.94	4.94	11600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KOPN-8	IC50	=	1300.0	nM	5.89	Antiproliferative activity against human KOPN-8 cells assessed as reduction in c...	34731763
ML-2	IC50	=	6700.0	nM	5.17	Antiproliferative activity against human ML-2 cells assessed as reduction in cel...	34731763
RS4-11	IC50	=	9900.0	nM	5.0	Antiproliferative activity against human RS4-11 cells assessed as reduction in c...	34731763
K562	IC50	=	10200.0	nM	4.99	Antiproliferative activity against human K562 cells assessed as reduction in cel...	34731763
MV4-11	IC50	=	11600.0	nM	4.94	Antiproliferative activity against human MV4-11 cells assessed as reduction in c...	34731763

PubMed	DOI	Target Context	# Activities
34731763	10.1016/j.ejmech.2021.113952	RS4-11	6
34731763	10.1016/j.ejmech.2021.113952	Unchecked	2
34731763	10.1016/j.ejmech.2021.113952	K562	1
34731763	10.1016/j.ejmech.2021.113952	ML-2	1
34731763	10.1016/j.ejmech.2021.113952	MV4-11	1
34731763	10.1016/j.ejmech.2021.113952	CCRF-CEM	1
34731763	10.1016/j.ejmech.2021.113952	KOPN-8	1

Data from ChEMBL 36 via Core Engine