Compound Detail

CHEMBL3682418

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CN(C)c1ccc2cc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3682418
Phase	Preclinical
Structure Type	MOL
InChI Key	LJJCYRVBDASIDX-DEOSSOPVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.0

MW (Da)

3.91

ALogP

HBA

HBD

97.3

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 4 CHEMBL2093863	IC50	6.0	6.0	1000.0	1
Protein-arginine deiminase type-4 CHEMBL6111	IC50	6.0	5.6633	1000.0	3
U2OS CHEMBL615023	IC50	5.6	5.6	2500.0	1
Protein-arginine deiminase type-6 CHEMBL3638347	IC50	5.46	5.46	3500.0	1
MCF-10A CHEMBL614321	IC50	5.37	5.37	4300.0	1
MDA-MB-468 CHEMBL614335	IC50	5.29	5.29	5160.0	1
Protein-arginine deiminase type-2 CHEMBL1909487	IC50	5.28	5.28	5280.0	1
4T1 CHEMBL612589	IC50	5.13	5.03	7340.0	2

Parameter	Value	Units	Species
AUC	17214.17	ng.hr.mL-1	Rattus norvegicus
CL	9531.17	mL.min-1.kg-1	Rattus norvegicus
Cmax	508.46	nM	Rattus norvegicus
T1/2	0.13	hr	Rattus norvegicus
Tmax	0.08	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 4	IC50	=	1000.0	nM	6.0	Inhibition of PDE4 (unknown origin) by colorimetric assay	34520958
Protein-arginine deiminase type-4	IC50	=	1000.0	nM	6.0	Inhibition of PAD4 (unknown origin)	34520958
U2OS	IC50	=	2500.0	nM	5.6	Cytotoxicity against human U2OS cells assessed as reduction in cell viability in...	34520958
Protein-arginine deiminase type-4	IC50	=	2860.0	nM	5.54	Inhibition of PAD4 (unknown origin) using BAEE as substrate by colorimetric anal...	37421890
Protein-arginine deiminase type-6	IC50	=	3500.0	nM	5.46	Colorimetric Assay: The inhibition efficacy of PAD4 inhibitors were determined b...	-
Protein-arginine deiminase type-4	IC50	=	3540.0	nM	5.45	Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester ...	38728549
MCF-10A	IC50	=	4300.0	nM	5.37	Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth i...	38728549
MDA-MB-468	IC50	=	5160.0	nM	5.29	Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition...	38728549
Protein-arginine deiminase type-2	IC50	=	5280.0	nM	5.28	Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester ...	38728549
4T1	IC50	=	7340.0	nM	5.13	Antiproliferative activity against mouse 4T1 cells assessed as inhibition of cel...	38728549
4T1	IC50	=	11860.0	nM	4.93	Cytotoxicity against mouse 4T1 cells assessed as reduction in cell viability mea...	37421890

PubMed	DOI	Target Context	# Activities
38728549	10.1021/acs.jmedchem.4c00030	ADMET	9
38728549	10.1021/acs.jmedchem.4c00030	Unchecked	4
37421890	10.1016/j.ejmech.2023.115619	4T1	4
37421890	10.1016/j.ejmech.2023.115619	ADMET	4
38728549	10.1021/acs.jmedchem.4c00030	Protein-arginine deiminase type-4	3
37421890	10.1016/j.ejmech.2023.115619	Protein-arginine deiminase type-4	2
37421890	10.1016/j.ejmech.2023.115619	Sarcoma-180	2
34520958	10.1016/j.ejmech.2021.113840	Phosphodiesterase 4	1
34520958	10.1016/j.ejmech.2021.113840	U2OS	1
34520958	10.1016/j.ejmech.2021.113840	Protein-arginine deiminase type-4	1
38728549	10.1021/acs.jmedchem.4c00030	Protein-arginine deiminase type-2	1
38728549	10.1021/acs.jmedchem.4c00030	4T1	1
38728549	10.1021/acs.jmedchem.4c00030	MDA-MB-468	1
38728549	10.1021/acs.jmedchem.4c00030	MCF-10A	1

Data from ChEMBL 36 via Core Engine