Compound Detail

CHEMBL3233749

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Cc1ccc(-c2[nH]oc(=O)c2Cc2c(O)ccc3cc(Br)ccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3233749
Phase	Preclinical
Structure Type	MOL
InChI Key	AHRGKRKGUDCDSB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

410.3

MW (Da)

5.16

ALogP

HBA

HBD

66.2

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H16BrNO3
MW	410.27
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	0.06

Activity Summary

IC50 15 meas. best 5.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.52	5.2629	3000.0	7
NCI-H460 CHEMBL396	IC50	5.52	5.52	3000.0	1
MCF7 CHEMBL387	IC50	5.3	5.3	5000.0	1
Daudi CHEMBL614281	IC50	5.3	5.3	5000.0	1
Ramos CHEMBL614629	IC50	5.16	5.16	7000.0	1
HCT-116 CHEMBL394	IC50	5.1	5.1	8000.0	1
NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462	IC50	4.89	4.89	13000.0	1
ADMET CHEMBL612558	IC50	4.66	4.605	22000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3000.0	nM	5.52	Antiproliferative activity against human Mutu cells assessed as growth inhibitio...	24697269
NCI-H460	IC50	=	3000.0	nM	5.52	Antiproliferative activity against human NCI-H460 cells assessed as growth inhib...	24697269
NON-PROTEIN TARGET	IC50	=	4000.0	nM	5.4	Antiproliferative activity against human NAMALWA cells assessed as growth inhibi...	24697269
Daudi	IC50	=	5000.0	nM	5.3	Antiproliferative activity against human Daudi cells assessed as growth inhibiti...	24697269
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	Antiproliferative activity against human Oku cells assessed as growth inhibition...	24697269
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	Antiproliferative activity against human SU-DHL4 cells assessed as growth inhibi...	24697269
MCF7	IC50	=	5000.0	nM	5.3	Antiproliferative activity against human MCF7 cells assessed as growth inhibitio...	24697269
NON-PROTEIN TARGET	IC50	=	7000.0	nM	5.16	Antiproliferative activity against human Dakiki cells assessed as growth inhibit...	24697269
Ramos	IC50	=	7000.0	nM	5.16	Antiproliferative activity against human Ramos cells assessed as growth inhibiti...	24697269
NON-PROTEIN TARGET	IC50	=	7000.0	nM	5.16	Antiproliferative activity against human OCI-Ly8-LAM53 cells assessed as growth ...	24697269
HCT-116	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human HCT116 cells assessed as growth inhibit...	24697269
NON-PROTEIN TARGET	IC50	=	10000.0	nM	5.0	Antiproliferative activity against human OVCAR3 cells assessed as growth inhibit...	24697269
NAD-dependent protein deacetylase sirtuin-2	IC50	=	13000.0	nM	4.89	Inhibition of SIRT2 (unknown origin) by luminescence assay	24697269
ADMET	IC50	=	22000.0	nM	4.66	Cytotoxicity against EBV immortalized human B1 cells assessed as cell viability ...	24697269
ADMET	IC50	=	28000.0	nM	4.55	Cytotoxicity against EBV immortalized human B2 cells assessed as cell viability ...	24697269

Literature References

PubMed	DOI	Target Context	# Activities
24697269	10.1021/jm4018064	NAMALVA	9
24697269	10.1021/jm4018064	NON-PROTEIN TARGET	7
24697269	10.1021/jm4018064	NAD-dependent protein deacetylase sirtuin-2	3
24697269	10.1021/jm4018064	NAD-dependent protein deacetylase sirtuin-1	2
24697269	10.1021/jm4018064	NAD-dependent protein deacetylase sirtuin-3, mitochondrial	2
24697269	10.1021/jm4018064	Unchecked	2
24697269	10.1021/jm4018064	ADMET	2
24697269	10.1021/jm4018064	Daudi	1
24697269	10.1021/jm4018064	Ramos	1
24697269	10.1021/jm4018064	HCT-116	1
24697269	10.1021/jm4018064	MCF7	1
24697269	10.1021/jm4018064	NCI-H460	1

Data from ChEMBL 36 via Core Engine