Compound Detail

CHEMBL536151

IMD-0354

Phase I

Enter ChEMBL ID:

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

Research home View demo workspace

Phase I

O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL536151
Name	IMD-0354
Phase	Phase I
Structure Type	MOL
InChI Key	CHILCFMQWMQVAL-UHFFFAOYSA-N

Known Names

Imd-0354 TCMDC-125465

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Mechanisms

Molecular Properties

383.7

MW (Da)

5.34

ALogP

HBA

HBD

49.3

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C15H8ClF6NO2
MW	383.68
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	-1.30

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Inhibitor of nuclear factor kappa B kinase beta subunit inhibitor	INHIBITOR	Inhibitor of nuclear factor kappa-B kinase subunit beta	✓	✓

Activity Summary

IC50 25 meas. best 7.8

Kd 2 meas. best 5.83

Ki 2 meas. best 6.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Toxoplasma gondii CHEMBL612888	IC50	7.8	7.8	16.0	1
P2X purinoceptor 1 CHEMBL2094	IC50	7.72	6.1825	19.2	4
Human adenovirus 5 CHEMBL612237	IC50	7.22	7.22	60.0	1
P2X purinoceptor 4 CHEMBL2104	IC50	6.81	6.81	156.0	1
HL-60 CHEMBL383	IC50	6.8	6.8	160.0	1
P2X purinoceptor 7 CHEMBL4805	IC50	6.76	6.76	175.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.66	6.66	218.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	6.6	6.6	250.0	1
Jurkat CHEMBL397	IC50	6.32	6.32	480.0	1
KG-1 CHEMBL612264	IC50	6.3	6.3	500.0	1
NALM-6 CHEMBL614187	IC50	6.2	6.2	630.0	1
MDA-MB-231 CHEMBL400	IC50	6.19	6.13	640.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.1	6.1	794.3	1
Unchecked CHEMBL612545	IC50	5.92	5.91	1200.0	2
Plasmodium falciparum CHEMBL364	IC50	5.89	5.87	1300.0	2
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Kd	5.83	5.83	1464.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.5	5.5	3162.3	1
Myosin light chain kinase, smooth muscle CHEMBL2428	Kd	5.49	5.49	3224.0	1
ADMET CHEMBL612558	IC50	5.28	5.28	5200.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.99	4.99	10190.0	1
Transmembrane protease serine 4 CHEMBL2331048	IC50	4.96	4.96	11000.0	1
MG-63 CHEMBL614347	IC50	4.31	4.31	48720.0	1
U2OS CHEMBL615023	IC50	4.29	4.29	50910.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Toxoplasma gondii	IC50	=	16.0	nM	7.8	Antiapicomplexan activity against Toxoplasma gondii RH tachyzoites expressing ye...	22970937
P2X purinoceptor 1	IC50	=	19.2	nM	7.72	Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera...	32345019
Human adenovirus 5	IC50	=	60.0	nM	7.22	Antiviral activity against Human adenovirus 5 infected in 293beta5 cells assesse...	32045239
P2X purinoceptor 4	IC50	=	156.0	nM	6.81	Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells asses...	32345019
HL-60	IC50	=	160.0	nM	6.8	Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi...	31253529
P2X purinoceptor 7	IC50	=	175.0	nM	6.76	Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells asses...	32345019
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	218.0	nM	6.66	Inhibition of IKK-beta in human Jurkat cells assessed as reduction in TNFalpha-s...	30108896
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	250.0	nM	6.6	Inhibition of IKKalpha (unknown origin) by ADP-Glo kinase assay	33901898
Jurkat	IC50	=	480.0	nM	6.32	Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu...	31253529
KG-1	IC50	=	500.0	nM	6.3	Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin...	31253529
P2X purinoceptor 1	IC50	=	570.0	nM	6.24	Antagonist activity P2X1 receptor in Apyrase pre-treated human platelets assesse...	32345019
NALM-6	IC50	=	630.0	nM	6.2	Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum...	31253529
MDA-MB-231	IC50	=	640.0	nM	6.19	Antiproliferative activity against human MDA-MB-231 cells assessed as DNA conten...	30108896
Receptor-type tyrosine-protein kinase FLT3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MDA-MB-231	IC50	=	850.0	nM	6.07	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by CellTox green assay	30108896
Unchecked	IC50	=	1200.0	nM	5.92	Inhibition of TNFalpha-induced NFkappaB (unknown origin)	30682248
Unchecked	IC50	=	1270.0	nM	5.9	Inhibition of NFkappaB (unknown origin) expressed in human A549 cells co-transfe...	31057738
Plasmodium falciparum	IC50	=	1300.0	nM	5.89	Antiapicomplexan activity against chloroquine-resistant Plasmodium falciparum TM...	22970937
Plasmodium falciparum	IC50	=	1400.0	nM	5.85	Antiapicomplexan activity against chloroquine-sensitive Plasmodium falciparum D6...	22970937
Mitogen-activated protein kinase kinase kinase kinase 5	Kd	=	1464.0	nM	5.83	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724801	U2OS	320
-	10.6019/CHEMBL5724801	Fibroblast	320
-	10.6019/CHEMBL5724801	HEK-293T	320
-	10.6019/CHEMBL5303304	U2OS	10
22970937	10.1021/jm3007596	Toxoplasma gondii	9
-	10.6019/CHEMBL5303304	Fibroblast	8
32345019	10.1021/acs.jmedchem.0c00435	P2X purinoceptor 1	8
-	10.6019/CHEMBL5303304	HEK-293T	7
28126437	10.1016/j.bmc.2017.01.016	Mycobacterium kansasii	6
29191878	10.1126/science.aan4368	Unchecked	5
30108896	10.1039/C7MD00278E	Inhibitor of nuclear factor kappa-B kinase subunit beta	4
20485427	10.1038/nature09107	Plasmodium falciparum	4
30108896	10.1039/C7MD00278E	Inhibitor of nuclear factor kappa-B kinase subunit alpha	3
30108896	10.1039/C7MD00278E	Unchecked	3
24831826	10.1021/jm5004733	Transcription factor Jun	2
32345019	10.1021/acs.jmedchem.0c00435	P2X purinoceptor 3	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
28126437	10.1016/j.bmc.2017.01.016	Mycobacterium tuberculosis	2
23414802	10.1016/j.bmcl.2013.01.055	Transmembrane protease serine 4	2
32045239	10.1021/acs.jmedchem.9b01950	Human adenovirus 5	2

Data from ChEMBL 36 via Core Engine