Compound Detail

CHEMBL36501

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Br)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL36501
Phase	Preclinical
Structure Type	MOL
InChI Key	NUPGPJBRKLLVNK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

390.7

MW (Da)

4.59

ALogP

HBA

HBD

76.7

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H13BrClN5
MW	390.67
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.59

Activity Summary

IC50 14 meas. best 7.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
AN3-CA CHEMBL1075392	IC50	7.43	7.43	37.0	1
K562 CHEMBL385	IC50	7.3	7.3	50.0	1
Jurkat CHEMBL397	IC50	7.3	7.3	50.0	1
IM-9 CHEMBL614584	IC50	7.3	7.3	50.0	1
HL-60 CHEMBL383	IC50	7.22	7.22	60.0	1
1-acyl-sn-glycerol-3-phosphate acyltransferase beta CHEMBL4772	IC50	7.22	7.22	60.0	2
SK-OV-3 CHEMBL614925	IC50	7.22	7.22	60.0	1
DU-145 CHEMBL613508	IC50	7.16	7.16	70.0	1
Daudi CHEMBL614281	IC50	7.16	7.16	70.0	1
Unchecked CHEMBL612545	IC50	7.12	7.05	75.0	2
MCF7 CHEMBL387	IC50	7.05	7.05	90.0	1
HEC-1-A CHEMBL4296424	IC50	7.0	7.0	100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
AN3-CA	IC50	=	37.0	nM	7.43	Cytotoxicity against human AN3-CA cells assessed as cell growth inhibition	35981459
IM-9	IC50	=	50.0	nM	7.3	Cytotoxicity against human IM-9 cells assessed as cell growth inhibition	35981459
K562	IC50	=	50.0	nM	7.3	Cytotoxicity against human K562 cells assessed as cell growth inhibition	35981459
Jurkat	IC50	=	50.0	nM	7.3	Cytotoxicity against human Jurkat cells assessed as cell growth inhibition	35981459
1-acyl-sn-glycerol-3-phosphate acyltransferase beta	IC50	=	60.0	nM	7.22	Inhibitory concentration against human lysophosphatidic acid acyltransferase-bet...	15006381
1-acyl-sn-glycerol-3-phosphate acyltransferase beta	IC50	=	60.0	nM	7.22	Inhibition of human LPAAT-beta by cell-free colorimetric assay	35981459
HL-60	IC50	=	60.0	nM	7.22	Cytotoxicity against human HL-60 cells assessed as cell growth inhibition	35981459
SK-OV-3	IC50	=	60.0	nM	7.22	Cytotoxicity against human SK-OV-3 cells assessed as cell growth inhibition	35981459
Daudi	IC50	=	70.0	nM	7.16	Cytotoxicity against human Daudi cells assessed as cell growth inhibition	35981459
DU-145	IC50	=	70.0	nM	7.16	Cytotoxicity against human DU-145 cells assessed as cell growth inhibition	35981459
Unchecked	IC50	=	75.0	nM	7.12	Cytotoxicity against mouse LL2 cells assessed as cell growth inhibition	35981459
MCF7	IC50	=	90.0	nM	7.05	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition	35981459
HEC-1-A	IC50	=	100.0	nM	7.0	Cytotoxicity against human HEC-1-A cells assessed as cell growth inhibition	35981459
Unchecked	IC50	=	104.0	nM	6.98	Cytotoxicity against human MHOC-59 cell assessed as cell growth inhibition	35981459

Literature References

PubMed	DOI	Target Context	# Activities
35981459	10.1016/j.ejmech.2022.114645	Unchecked	2
15006381	10.1016/j.bmcl.2004.01.023	1-acyl-sn-glycerol-3-phosphate acyltransferase beta	1
35981459	10.1016/j.ejmech.2022.114645	1-acyl-sn-glycerol-3-phosphate acyltransferase beta	1
35981459	10.1016/j.ejmech.2022.114645	IM-9	1
35981459	10.1016/j.ejmech.2022.114645	K562	1
35981459	10.1016/j.ejmech.2022.114645	Jurkat	1
35981459	10.1016/j.ejmech.2022.114645	Daudi	1
35981459	10.1016/j.ejmech.2022.114645	HL-60	1
35981459	10.1016/j.ejmech.2022.114645	MCF7	1
35981459	10.1016/j.ejmech.2022.114645	DU-145	1
35981459	10.1016/j.ejmech.2022.114645	SK-OV-3	1
35981459	10.1016/j.ejmech.2022.114645	AN3-CA	1
35981459	10.1016/j.ejmech.2022.114645	HEC-1-A	1

Data from ChEMBL 36 via Core Engine