Compound Detail

CHEMBL422497

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O=c1cc2oc3ccccc3nc-2c2ccncc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL422497
Phase	Preclinical
Structure Type	MOL
InChI Key	QVNPTBSWFGGDNZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

248.2

MW (Da)

2.84

ALogP

HBA

HBD

56.0

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H8N2O2
MW	248.24
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	-0.34

Activity Summary

IC50 15 meas. best 5.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-SB CHEMBL614542	IC50	5.57	5.57	2700.0	1
MT4 CHEMBL388	IC50	5.35	5.35	4500.0	1
C8166 CHEMBL614533	IC50	5.32	5.32	4800.0	1
MOLT-4 CHEMBL614177	IC50	5.3	5.3	5000.0	1
HeLa CHEMBL399	IC50	5.11	5.11	7700.0	1
HEp-2 CHEMBL614735	IC50	5.05	5.05	8900.0	1
Raji CHEMBL614628	IC50	5.02	5.02	9600.0	1
G-361 CHEMBL614036	IC50	4.97	4.97	10700.0	1
MCF7 CHEMBL387	IC50	4.82	4.82	15200.0	1
HepG2 CHEMBL395	IC50	4.8	4.8	16000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.75	4.75	17900.0	1
HT-29 CHEMBL384	IC50	4.74	4.74	18100.0	1
5637 CHEMBL612565	IC50	4.72	4.72	19020.0	1
CCRF-CEM CHEMBL382	IC50	4.66	4.66	22000.0	1
ACHN CHEMBL614519	IC50	4.64	4.64	23100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-SB	IC50	=	2700.0	nM	5.57	Antitumor activity against human acute B-lymphoblastic CCRF-SB leukemia cells.	12431049
MT4	IC50	=	4500.0	nM	5.35	Antitumor activity against CD4+ human acute T-lymphoblastic MT-4 leukemia cells.	12431049
C8166	IC50	=	4800.0	nM	5.32	Antitumor activity against CD4+ human acute T-lymphoblastic C8166 leukemia cells...	12431049
MOLT-4	IC50	=	5000.0	nM	5.3	Antitumor activity against human acute T-lymphoblastic MOLT-4 leukemia cells.	12431049
HeLa	IC50	=	7700.0	nM	5.11	Antitumor activity against HeLa cervical carcinoma cells.	12431049
HEp-2	IC50	=	8900.0	nM	5.05	Antitumor activity against Hep-2 larynx carcinoma cells.	12431049
Raji	IC50	=	9600.0	nM	5.02	Antitumor activity against human Burkitt lymphoma Raji cells.	12431049
G-361	IC50	=	10700.0	nM	4.97	Antitumor activity against human skin melanoma G361 cells.	12431049
MCF7	IC50	=	15200.0	nM	4.82	Antitumor activity against human breast adenocarcinoma MCF-7 cells.	12431049
HepG2	IC50	=	16000.0	nM	4.8	Antitumor activity against human hepatocellular carcinoma HepG-2 cells.	12431049
NON-PROTEIN TARGET	IC50	=	17900.0	nM	4.75	Antitumor activity against human splenic B-lymphoblastoid Wil-NS cells.	12431049
HT-29	IC50	=	18100.0	nM	4.74	Antitumor activity against human colon adenocarcinoma HT-29 cells.	12431049
5637	IC50	=	19020.0	nM	4.72	Antitumor activity against human bladder carcinoma 5637 cells.	12431049
CCRF-CEM	IC50	=	22000.0	nM	4.66	Antitumor activity against human acute T-lymphoblastic CCRF-CEM leukemia cells.	12431049
ACHN	IC50	=	23100.0	nM	4.64	Antitumor activity against human renal adenocarcinoma ACHN 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