Compound Detail

CHEMBL4863909

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Nc1nc2cc(-c3nn(CCCCC(=O)NO)c4ncnc(N)c34)ccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4863909
Phase	Preclinical
Structure Type	MOL
InChI Key	QAJDWPQGDOKRRH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.4

MW (Da)

1.47

ALogP

HBA

HBD

171.0

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.43	8.43	3.8	1
Histone deacetylase 1 CHEMBL325	IC50	7.08	7.08	83.0	1
HepG2 CHEMBL395	IC50	5.68	5.68	2100.0	1
Bel-7402 CHEMBL614279	IC50	5.62	5.62	2400.0	1
SNU-423 CHEMBL1075584	IC50	5.52	5.52	3030.0	1
SK-HEP1 CHEMBL614912	IC50	5.19	5.19	6400.0	1
Huh-7 CHEMBL614039	IC50	5.04	5.04	9220.0	1
MCF7 CHEMBL387	IC50	4.85	4.85	14010.0	1
MDA-MB-231 CHEMBL400	IC50	4.67	4.67	21180.0	1
PLC-PRF-5 CHEMBL1075561	IC50	4.53	4.53	29620.0	1
HeLa CHEMBL399	IC50	4.49	4.49	32160.0	1
HCT-116 CHEMBL394	IC50	4.47	4.47	33990.0	1
Hep 3B2 CHEMBL4296437	IC50	4.47	4.47	33720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	3.76	nM	8.43	Inhibition of mTOR (unknown origin)	34314844
Histone deacetylase 1	IC50	=	83.0	nM	7.08	Inhibition of HDAC1 (unknown origin)	34314844
HepG2	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	34509167
Bel-7402	IC50	=	2400.0	nM	5.62	Antiproliferative activity against human Bel-7402 cells assessed as inhibition o...	34509167
SNU-423	IC50	=	3030.0	nM	5.52	Antiproliferative activity against human SNU-423 cells assessed as inhibition of...	34509167
SK-HEP1	IC50	=	6400.0	nM	5.19	Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of...	34509167
Huh-7	IC50	=	9220.0	nM	5.04	Antiproliferative activity against human Huh-7 cells assessed as inhibition of c...	34509167
MCF7	IC50	=	14010.0	nM	4.85	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	34509167
MDA-MB-231	IC50	=	21180.0	nM	4.67	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	34509167
PLC-PRF-5	IC50	=	29620.0	nM	4.53	Antiproliferative activity against human PLC-PRF-5 cells assessed as inhibition ...	34509167
HeLa	IC50	=	32160.0	nM	4.49	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	34509167
HCT-116	IC50	=	33990.0	nM	4.47	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	34509167
Hep 3B2	IC50	=	33720.0	nM	4.47	Antiproliferative activity against human Hep3B cells assessed as inhibition of c...	34509167

PubMed	DOI	Target Context	# Activities
34509167	10.1016/j.ejmech.2021.113824	A549	1
34509167	10.1016/j.ejmech.2021.113824	Histone deacetylase 6	1
34509167	10.1016/j.ejmech.2021.113824	Serine/threonine-protein kinase mTOR	1
34509167	10.1016/j.ejmech.2021.113824	PLC-PRF-5	1
34509167	10.1016/j.ejmech.2021.113824	Hep 3B2	1
34509167	10.1016/j.ejmech.2021.113824	Bel-7402	1
34509167	10.1016/j.ejmech.2021.113824	SK-HEP1	1
34509167	10.1016/j.ejmech.2021.113824	SNU-423	1
34509167	10.1016/j.ejmech.2021.113824	Huh-7	1
34314844	10.1016/j.bmcl.2021.128286	Serine/threonine-protein kinase mTOR	1
34509167	10.1016/j.ejmech.2021.113824	CNE-2	1
34509167	10.1016/j.ejmech.2021.113824	HeLa	1
34509167	10.1016/j.ejmech.2021.113824	MCF7	1
34509167	10.1016/j.ejmech.2021.113824	HCT-116	1
34509167	10.1016/j.ejmech.2021.113824	MDA-MB-231	1
34509167	10.1016/j.ejmech.2021.113824	HepG2	1
34314844	10.1016/j.bmcl.2021.128286	Histone deacetylase 1	1

Data from ChEMBL 36 via Core Engine