Compound Detail

CHEMBL294323

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CC(O)c1cc2c(o1)C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL294323
Phase	Preclinical
Structure Type	MOL
InChI Key	SAXKEWRSGLPYPB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

242.2

MW (Da)

2.11

ALogP

HBA

HBD

67.5

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C14H10O4
MW	242.23
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	1.25

Activity Summary

IC50 15 meas. best 6.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	6.4	6.4	400.0	1
Plasmodium falciparum CHEMBL364	IC50	6.2	6.17	627.0	2
Lu1 CHEMBL613290	IC50	6.1	6.1	800.0	1
SW626 CHEMBL1075593	IC50	5.92	5.92	1200.0	1
SK-MEL-2 CHEMBL614917	IC50	5.92	5.92	1200.0	1
KB CHEMBL398	IC50	5.68	5.68	2100.0	1
MCF7 CHEMBL387	IC50	5.6	5.6	2500.0	1
Vero CHEMBL391	IC50	5.52	5.52	3000.0	1
HaCaT CHEMBL614392	IC50	5.43	5.43	3700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.31	5.0033	4900.0	3
Col2 CHEMBL614462	IC50	5.13	5.13	7400.0	1
LNCaP CHEMBL612518	IC50	4.84	4.84	14500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	400.0	nM	6.4	Cytotoxicity against mouse P388 cells after 72 hrs by SRB assay	12088425
Plasmodium falciparum	IC50	=	627.0	nM	6.2	Antimalarial activity after 48 hrs against chloroquine-sensitive Plasmodium falc...	11000047
Plasmodium falciparum	IC50	=	718.0	nM	6.14	Antimalarial activity after 48 hrs against chloroquine-resistant Plasmodium falc...	11000047
Lu1	IC50	=	800.0	nM	6.1	Cytotoxicity against human Lu1 cells after 72 hrs by SRB assay	12088425
SK-MEL-2	IC50	=	1200.0	nM	5.92	Cytotoxicity against human SK-MEL-2 cells after 72 hrs by SRB assay	12088425
SW626	IC50	=	1200.0	nM	5.92	Cytotoxicity against human SW626 cells after 72 hrs by SRB assay	12088425
KB	IC50	=	2100.0	nM	5.68	Cytotoxicity against human KB cells after 72 hrs by SRB assay	12088425
MCF7	IC50	=	2500.0	nM	5.6	Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay	12088425
Vero	IC50	=	3000.0	nM	5.52	Cytotoxicity against african green monkey Vero cells	10425117
HaCaT	IC50	=	3700.0	nM	5.43	Antiproliferative activity against human HaCaT cells	10479319
NON-PROTEIN TARGET	IC50	=	4900.0	nM	5.31	Cytotoxicity against human KBV1 cells after 72 hrs by SRB assay	12088425
Col2	IC50	=	7400.0	nM	5.13	Cytotoxicity against human Col2 cells after 72 hrs by SRB assay	12088425
NON-PROTEIN TARGET	IC50	=	13200.0	nM	4.88	Cytotoxicity against human BC1 cells after 72 hrs by SRB assay	12088425
LNCaP	IC50	=	14500.0	nM	4.84	Cytotoxicity against human LNCAP cells after 72 hrs by SRB assay	12088425
NON-PROTEIN TARGET	IC50	=	15000.0	nM	4.82	Cytotoxicity against rat H4IIE cells by XTT assay	10425117

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-012-0284-7	Mus musculus	6
10785421	10.1021/np990528l	NON-PROTEIN TARGET	4
12088425	10.1021/np010322w	Mus musculus	3
12088425	10.1021/np010322w	Lu1	3
11000047	10.1021/np000029g	Plasmodium falciparum	2
10425117	10.1021/np9900019	Saccharomyces cerevisiae	2
10479319	10.1021/np990139r	HaCaT	2
12088425	10.1021/np010322w	NON-PROTEIN TARGET	2
8254347	10.1021/np50099a008	Saccharomyces cerevisiae	2
11000047	10.1021/np000029g	ADMET	2
10785421	10.1021/np990528l	SK-N-SH	1
10785421	10.1021/np990528l	M109	1
10785421	10.1021/np990528l	P388	1
7153777	10.1021/np50023a014	KB	1
10785421	10.1021/np990528l	SW626	1
31814956	10.1039/C9MD00295B	Mycobacterium tuberculosis	1
10785421	10.1021/np990528l	LNCaP	1
10785421	10.1021/np990528l	Col2	1
12088425	10.1021/np010322w	KB	1
11000047	10.1021/np000029g	KB	1

Data from ChEMBL 36 via Core Engine