Compound Detail

CHEMBL5205101

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Nc1ccc(-c2cn3c4c(sc3n2)CCc2cn(CCCN3CCCC3)cc2-4)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5205101
Phase	Preclinical
Structure Type	MOL
InChI Key	KBBLDXAPZGJVDU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.6

MW (Da)

4.70

ALogP

HBA

HBD

51.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 12 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KG-1 CHEMBL612264	IC50	5.21	5.21	6146.0	1
KG-1a CHEMBL4296453	IC50	5.14	5.14	7289.0	1
MOLM-13 CHEMBL3706572	IC50	5.12	5.12	7650.0	1
MOLT-4 CHEMBL614177	IC50	5.11	5.11	7799.0	1
MV4-11 CHEMBL613835	IC50	5.06	5.06	8714.0	1
OCI-AML2 CHEMBL2366220	IC50	5.02	5.02	9612.0	1
K562 CHEMBL385	IC50	4.93	4.93	11850.0	1
Unchecked CHEMBL612545	IC50	4.89	4.89	12981.0	1
THP-1 CHEMBL614245	IC50	4.89	4.89	12920.0	1
KCL-22 CHEMBL4296452	IC50	4.78	4.78	16461.0	1
NOMO-1 CHEMBL2366198	IC50	4.76	4.76	17351.0	1
HL-60 CHEMBL383	IC50	4.7	4.7	19920.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KG-1	IC50	=	6146.0	nM	5.21	Antiproliferative activity against human KG-1 cells assessed as cell growth inhi...	35339838
KG-1a	IC50	=	7289.0	nM	5.14	Antiproliferative activity against human KG-1a cells assessed as cell growth inh...	35339838
MOLM-13	IC50	=	7650.0	nM	5.12	Antiproliferative activity against human MOLM-13 cells assessed as cell growth i...	35339838
MOLT-4	IC50	=	7799.0	nM	5.11	Antiproliferative activity against human MOLT-4 cells assessed as cell growth in...	35339838
MV4-11	IC50	=	8714.0	nM	5.06	Antiproliferative activity against human MV4-11 cells assessed as cell growth in...	35339838
OCI-AML2	IC50	=	9612.0	nM	5.02	Antiproliferative activity against human OCI-AML2 cells assessed as cell growth ...	35339838
K562	IC50	=	11850.0	nM	4.93	Antiproliferative activity against human K562 cells assessed as cell growth inhi...	35339838
Unchecked	IC50	=	12981.0	nM	4.89	Antiproliferative activity against human PL21 cells assessed as cell growth inhi...	35339838
THP-1	IC50	=	12920.0	nM	4.89	Antiproliferative activity against human THP-1 cells assessed as cell growth inh...	35339838
KCL-22	IC50	=	16461.0	nM	4.78	Antiproliferative activity against human KCL-22 cells assessed as cell growth in...	35339838
NOMO-1	IC50	=	17351.0	nM	4.76	Antiproliferative activity against human NOMO-1 cells assessed as cell growth in...	35339838
HL-60	IC50	=	19920.0	nM	4.7	Antiproliferative activity against human HL-60 cells assessed as cell growth inh...	35339838

PubMed	DOI	Target Context	# Activities
35339838	10.1016/j.ejmech.2022.114292	MOLT-4	1
35339838	10.1016/j.ejmech.2022.114292	HL-60	1
35339838	10.1016/j.ejmech.2022.114292	KG-1	1
35339838	10.1016/j.ejmech.2022.114292	MOLM-13	1
35339838	10.1016/j.ejmech.2022.114292	MV4-11	1
35339838	10.1016/j.ejmech.2022.114292	KG-1a	1
35339838	10.1016/j.ejmech.2022.114292	NOMO-1	1
35339838	10.1016/j.ejmech.2022.114292	OCI-AML2	1
35339838	10.1016/j.ejmech.2022.114292	Unchecked	1
35339838	10.1016/j.ejmech.2022.114292	THP-1	1
35339838	10.1016/j.ejmech.2022.114292	K562	1
35339838	10.1016/j.ejmech.2022.114292	KCL-22	1

Data from ChEMBL 36 via Core Engine