Compound Detail

CHEMBL5435260

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C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(OCCCN(C)C)nc4)cc3c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5435260
Phase	Preclinical
Structure Type	MOL
InChI Key	KAHMZYOZNYFPKN-LJQANCHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.6

MW (Da)

4.98

ALogP

HBA

HBD

69.0

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 10.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW-620 CHEMBL612262	IC50	10.27	9.2967	0.1	3
Serine-protein kinase ATM CHEMBL3797	IC50	9.0	9.0	1.0	1
HCT-116 CHEMBL394	IC50	7.24	6.8633	57.0	3
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.91	6.91	123.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.67	6.67	216.0	1
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	5.99	5.99	1026.0	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	5.73	5.73	1850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW-620	IC50	=	0.054	nM	10.27	Anticancer activity against human SW620 cells assessed as reduction in cell viab...	37312863
SW-620	IC50	=	0.076	nM	10.12	Anticancer activity against human SW620 cells assessed as reduction in cell viab...	37312863
Serine-protein kinase ATM	IC50	=	1.0	nM	9.0	Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for...	37312863
SW-620	IC50	=	32.0	nM	7.5	Anticancer activity against human SW620 cells assessed as reduction in cell viab...	37312863
HCT-116	IC50	=	57.0	nM	7.24	Anticancer activity against human HCT-116 cells assessed as reduction in cell vi...	37312863
DNA-dependent protein kinase catalytic subunit	IC50	=	123.0	nM	6.91	Inhibition of DNA-PK (unknown origin) using GST-cMyc-p53 as substrate incubated ...	37312863
HCT-116	IC50	=	170.0	nM	6.77	Anticancer activity against human HCT-116 cells assessed as reduction in cell vi...	37312863
Serine/threonine-protein kinase mTOR	IC50	=	216.0	nM	6.67	Inhibition of mTOR (unknown origin) incubated for 40 mins in the presence of Mn/...	37312863
HCT-116	IC50	=	260.0	nM	6.58	Anticancer activity against human HCT-116 cells assessed as reduction in cell vi...	37312863
PI3-kinase p110-delta/p85-alpha	IC50	=	1026.0	nM	5.99	Inhibition of human PI3K p110 delta/p85 alpha using phosphatidylinositol-4, 5-bi...	37312863
PI3K p110 beta/p85 alpha	IC50	=	1850.0	nM	5.73	Inhibition of human PI3K p110 beta/p85 alpha using phosphatidylinositol-4, 5-bis...	37312863

PubMed	DOI	Target Context	# Activities
37312863	10.1021/acsmedchemlett.3c00034	SW-620	29
37312863	10.1021/acsmedchemlett.3c00034	HCT-116	25
37312863	10.1021/acsmedchemlett.3c00034	Serine/threonine-protein kinase Chk2	17
37312863	10.1021/acsmedchemlett.3c00034	Serine-protein kinase ATM	15
37312863	10.1021/acsmedchemlett.3c00034	ADMET	5
37312863	10.1021/acsmedchemlett.3c00034	Unchecked	2
37312863	10.1021/acsmedchemlett.3c00034	PI3-kinase p110-alpha/p85-alpha	1
37312863	10.1021/acsmedchemlett.3c00034	Serine/threonine-protein kinase mTOR	1
37312863	10.1021/acsmedchemlett.3c00034	DNA-dependent protein kinase catalytic subunit	1
37312863	10.1021/acsmedchemlett.3c00034	Serine/threonine-protein kinase ATR	1
37312863	10.1021/acsmedchemlett.3c00034	PI3K p110 beta/p85 alpha	1
37312863	10.1021/acsmedchemlett.3c00034	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
37312863	10.1021/acsmedchemlett.3c00034	PI3-kinase p110-delta/p85-alpha	1
37312863	10.1021/acsmedchemlett.3c00034	Serine/threonine-protein kinase Chk1	1

Data from ChEMBL 36 via Core Engine