Compound Detail

CHEMBL4876402

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Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCCCCCCCCC(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4876402
Phase	Preclinical
Structure Type	MOL
InChI Key	MSRXOWYVEYAJGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

436.5

MW (Da)

3.58

ALogP

HBA

HBD

147.6

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H28N8O2
MW	436.52
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-0.69

Activity Summary

IC50 13 meas. best 5.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CNE-2 CHEMBL4296409	IC50	5.66	5.66	2200.0	1
A549 CHEMBL392	IC50	5.18	5.18	6550.0	1
HeLa CHEMBL399	IC50	5.12	5.12	7560.0	1
SNU-423 CHEMBL1075584	IC50	5.09	5.09	8160.0	1
MDA-MB-231 CHEMBL400	IC50	5.0	5.0	10120.0	1
Huh-7 CHEMBL614039	IC50	5.0	5.0	10100.0	1
HepG2 CHEMBL395	IC50	4.93	4.93	11730.0	1
Hep 3B2 CHEMBL4296437	IC50	4.76	4.76	17160.0	1
HCT-116 CHEMBL394	IC50	4.73	4.73	18710.0	1
MCF7 CHEMBL387	IC50	4.63	4.63	23230.0	1
SK-HEP1 CHEMBL614912	IC50	4.63	4.63	23460.0	1
PLC-PRF-5 CHEMBL1075561	IC50	4.47	4.47	34200.0	1
Bel-7402 CHEMBL614279	IC50	4.38	4.38	42130.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CNE-2	IC50	=	2200.0	nM	5.66	Antiproliferative activity against human CNE-2 cells assessed as inhibition of c...	34509167
A549	IC50	=	6550.0	nM	5.18	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	34509167
HeLa	IC50	=	7560.0	nM	5.12	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	34509167
SNU-423	IC50	=	8160.0	nM	5.09	Antiproliferative activity against human SNU-423 cells assessed as inhibition of...	34509167
MDA-MB-231	IC50	=	10120.0	nM	5.0	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	34509167
Huh-7	IC50	=	10100.0	nM	5.0	Antiproliferative activity against human Huh-7 cells assessed as inhibition of c...	34509167
HepG2	IC50	=	11730.0	nM	4.93	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	34509167
Hep 3B2	IC50	=	17160.0	nM	4.76	Antiproliferative activity against human Hep3B cells assessed as inhibition of c...	34509167
HCT-116	IC50	=	18710.0	nM	4.73	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	34509167
MCF7	IC50	=	23230.0	nM	4.63	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	34509167
SK-HEP1	IC50	=	23460.0	nM	4.63	Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of...	34509167
PLC-PRF-5	IC50	=	34200.0	nM	4.47	Antiproliferative activity against human PLC-PRF-5 cells assessed as inhibition ...	34509167
Bel-7402	IC50	=	42130.0	nM	4.38	Antiproliferative activity against human Bel-7402 cells assessed as inhibition o...	34509167

Literature References

PubMed	DOI	Target Context	# Activities
34509167	10.1016/j.ejmech.2021.113824	HepG2	1
34509167	10.1016/j.ejmech.2021.113824	MDA-MB-231	1
34509167	10.1016/j.ejmech.2021.113824	HCT-116	1
34509167	10.1016/j.ejmech.2021.113824	MCF7	1
34509167	10.1016/j.ejmech.2021.113824	HeLa	1
34509167	10.1016/j.ejmech.2021.113824	CNE-2	1
34509167	10.1016/j.ejmech.2021.113824	A549	1
34509167	10.1016/j.ejmech.2021.113824	Huh-7	1
34509167	10.1016/j.ejmech.2021.113824	SNU-423	1
34509167	10.1016/j.ejmech.2021.113824	SK-HEP1	1
34509167	10.1016/j.ejmech.2021.113824	Bel-7402	1
34509167	10.1016/j.ejmech.2021.113824	Hep 3B2	1
34509167	10.1016/j.ejmech.2021.113824	PLC-PRF-5	1
34509167	10.1016/j.ejmech.2021.113824	Serine/threonine-protein kinase mTOR	1
34509167	10.1016/j.ejmech.2021.113824	Histone deacetylase 6	1

Data from ChEMBL 36 via Core Engine