Compound Detail

CHEMBL357353

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Cc1ccc2nc3c4cccnc4c(=O)cc-3oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL357353
Phase	Preclinical
Structure Type	MOL
InChI Key	SQFVGZXBAUOTRW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

262.3

MW (Da)

3.15

ALogP

HBA

HBD

56.0

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H10N2O2
MW	262.27
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	-0.58

Activity Summary

IC50 15 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MT4 CHEMBL388	IC50	7.52	7.52	30.0	1
HepG2 CHEMBL395	IC50	7.3	7.3	50.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.22	7.22	60.0	1
CCRF-SB CHEMBL614542	IC50	7.1	7.1	80.0	1
CCRF-CEM CHEMBL382	IC50	7.0	7.0	100.0	1
HeLa CHEMBL399	IC50	7.0	7.0	100.0	1
G-361 CHEMBL614036	IC50	7.0	7.0	100.0	1
MOLT-4 CHEMBL614177	IC50	7.0	7.0	100.0	1
ACHN CHEMBL614519	IC50	7.0	7.0	100.0	1
C8166 CHEMBL614533	IC50	7.0	7.0	100.0	1
HT-29 CHEMBL384	IC50	6.92	6.92	120.0	1
HEp-2 CHEMBL614735	IC50	6.7	6.7	200.0	1
MCF7 CHEMBL387	IC50	6.16	6.16	700.0	1
5637 CHEMBL612565	IC50	5.92	5.92	1200.0	1
Raji CHEMBL614628	IC50	5.55	5.55	2800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MT4	IC50	=	30.0	nM	7.52	Antitumor activity against CD4+ human acute T-lymphoblastic MT-4 leukemia cells.	12431049
HepG2	IC50	=	50.0	nM	7.3	Antitumor activity against human hepatocellular carcinoma HepG-2 cells.	12431049
NON-PROTEIN TARGET	IC50	=	60.0	nM	7.22	Antitumor activity against human splenic B-lymphoblastoid Wil-NS cells.	12431049
CCRF-SB	IC50	=	80.0	nM	7.1	Antitumor activity against human acute B-lymphoblastic CCRF-SB leukemia cells.	12431049
MOLT-4	IC50	=	100.0	nM	7.0	Antitumor activity against human acute T-lymphoblastic MOLT-4 leukemia cells.	12431049
C8166	IC50	=	100.0	nM	7.0	Antitumor activity against CD4+ human acute T-lymphoblastic C8166 leukemia cells...	12431049
CCRF-CEM	IC50	=	100.0	nM	7.0	Antitumor activity against human acute T-lymphoblastic CCRF-CEM leukemia cells.	12431049
G-361	IC50	=	100.0	nM	7.0	Antitumor activity against human skin melanoma G361 cells.	12431049
ACHN	IC50	=	100.0	nM	7.0	Antitumor activity against human renal adenocarcinoma ACHN cells.	12431049
HeLa	IC50	=	100.0	nM	7.0	Antitumor activity against HeLa cervical carcinoma cells.	12431049
HT-29	IC50	=	120.0	nM	6.92	Antitumor activity against human colon adenocarcinoma HT-29 cells.	12431049
HEp-2	IC50	=	200.0	nM	6.7	Antitumor activity against Hep-2 larynx carcinoma cells.	12431049
MCF7	IC50	=	700.0	nM	6.16	Antitumor activity against human breast adenocarcinoma MCF-7 cells.	12431049
5637	IC50	=	1200.0	nM	5.92	Antitumor activity against human bladder carcinoma 5637 cells.	12431049
Raji	IC50	=	2800.0	nM	5.55	Antitumor activity against human Burkitt lymphoma Raji cells.	12431049

Literature References

PubMed	DOI	Target Context	# Activities
12431049	10.1021/jm020918w	NON-PROTEIN TARGET	1
12431049	10.1021/jm020918w	Raji	1
12431049	10.1021/jm020918w	MOLT-4	1
12431049	10.1021/jm020918w	C8166	1
12431049	10.1021/jm020918w	MT4	1
12431049	10.1021/jm020918w	CCRF-SB	1
12431049	10.1021/jm020918w	CCRF-CEM	1
12431049	10.1021/jm020918w	G-361	1
12431049	10.1021/jm020918w	MCF7	1
12431049	10.1021/jm020918w	HepG2	1
12431049	10.1021/jm020918w	ACHN	1
12431049	10.1021/jm020918w	5637	1
12431049	10.1021/jm020918w	HT-29	1
12431049	10.1021/jm020918w	HeLa	1
12431049	10.1021/jm020918w	HEp-2	1

Data from ChEMBL 36 via Core Engine