Compound Detail

CHEMBL3286729

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S=C(NN=C(c1ccccn1)c1ccccn1)N1CCN(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3286729
Phase	Preclinical
Structure Type	MOL
InChI Key	SZECUWLSZHHIFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.5

MW (Da)

2.93

ALogP

HBA

HBD

56.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Raji CHEMBL614628	IC50	9.49	9.49	0.3	1
HCT-116 CHEMBL394	IC50	9.12	9.105	0.8	2
NHDF CHEMBL614200	IC50	8.76	8.76	1.7	1
HeLa CHEMBL399	IC50	6.24	6.24	570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Raji	IC50	=	0.32	nM	9.49	Dark cytotoxicity against human Raji cells after 72 hrs by MTT assay	24900837
HCT-116	IC50	=	0.76	nM	9.12	Dark cytotoxicity against p53-deficient human HCT116 cells after 96 hrs by MTT a...	24900837
HCT-116	IC50	=	0.81	nM	9.09	Dark cytotoxicity against human HCT116 cells expressing wild type p53 after 96 h...	24900837
NHDF	IC50	=	1.73	nM	8.76	Dark cytotoxicity against human NHDF cells after 72 hrs by MTT assay	24900837
HeLa	IC50	=	570.0	nM	6.24	Dark cytotoxicity against human HeLa cells after 72 hrs by MTT assay	24900837

PubMed	DOI	Target Context	# Activities
24900837	10.1021/ml400422a	HCT-116	6
24900837	10.1021/ml400422a	Raji	1
24900837	10.1021/ml400422a	NHDF	1
24900837	10.1021/ml400422a	HeLa	1
24900837	10.1021/ml400422a	ADMET	1

Data from ChEMBL 36 via Core Engine