Compound Detail

CHEMBL577784

BX-795

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O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL577784
Name	BX-795
Phase	Preclinical
Structure Type	MOL
InChI Key	VAVXGGRQQJZYBL-UHFFFAOYSA-N

483

Targets

555

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

591.5

MW (Da)

4.75

ALogP

HBA

HBD

111.3

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H26IN7O2S
MW	591.48
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-2.12

Activity Summary

IC50 551 meas. best 8.3

Kd 3 meas. best 7.7

EC50 1 meas. best 5.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NUAK family SNF1-like kinase 1 CHEMBL5784	IC50	8.3	8.3	5.0	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	IC50	8.22	8.22	6.0	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	IC50	8.22	7.9725	6.0	4
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	7.75	7.57	18.0	2
Serine/threonine-protein kinase TBK1 CHEMBL5408	Kd	7.7	7.3	19.9	3
MV4-11 CHEMBL613835	IC50	7.43	7.43	36.8	1
Cyclic GMP-AMP synthase CHEMBL4105728	IC50	7.22	7.22	60.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	7.19	7.19	65.0	1
Serine/threonine-protein kinase ULK1 CHEMBL6006	IC50	7.06	7.06	87.0	1
Serine/threonine-protein kinase ULK2 CHEMBL5435	IC50	6.51	6.51	310.0	1
NKM-1 CHEMBL2366133	IC50	6.44	6.44	361.9	1
P30-OHK CHEMBL2366165	IC50	6.3	6.3	496.5	1
YH-13 CHEMBL2366164	IC50	6.2	6.2	628.9	1
LXF-289 cell line CHEMBL614107	IC50	6.18	6.18	656.9	1
BE-13 CHEMBL2366303	IC50	6.15	6.15	704.8	1
RS4-11 CHEMBL2366159	IC50	6.14	6.14	725.9	1
A3-KAW CHEMBL2366273	IC50	6.14	6.14	730.5	1
PA-1 CHEMBL614949	IC50	6.09	6.09	804.2	1
ES7 CHEMBL2366297	IC50	6.08	6.08	835.7	1
ES8 CHEMBL2366069	IC50	6.07	6.07	843.4	1
SW982 CHEMBL2366238	IC50	6.02	6.02	951.2	1
VA-ES-BJ CHEMBL2366259	IC50	6.01	6.01	984.7	1
CGTH-W-1 CHEMBL2366300	IC50	6.01	6.01	971.2	1
697 CHEMBL2366253	IC50	5.99	5.99	1016.2	1
MOLT-4 CHEMBL614177	IC50	5.99	5.99	1032.4	1
D283 Med CHEMBL614476	IC50	5.98	5.98	1039.5	1
BFTC-905 CHEMBL1075396	IC50	5.97	5.97	1081.0	1
NB14 CHEMBL2366212	IC50	5.97	5.97	1060.8	1
ALL-PO CHEMBL2366294	IC50	5.97	5.97	1060.7	1
NTERA-2-cl-D1 CHEMBL614206	IC50	5.97	5.97	1077.8	1
H4 CHEMBL1075452	IC50	5.96	5.96	1102.0	1
CHP-212 CHEMBL1075423	IC50	5.94	5.94	1140.4	1
NB69 CHEMBL1075510	IC50	5.94	5.94	1158.7	1
A204 CHEMBL614514	IC50	5.94	5.94	1154.7	1
L-363 CHEMBL2366267	IC50	5.93	5.93	1182.0	1
P12-Ichikawa CHEMBL614660	IC50	5.93	5.93	1181.7	1
ES5 CHEMBL2366312	IC50	5.92	5.92	1193.5	1
CAL-51 CHEMBL1075411	IC50	5.91	5.91	1221.6	1
NBsusSR CHEMBL2366150	IC50	5.91	5.91	1245.8	1
LB1047-RCC CHEMBL2366136	IC50	5.89	5.89	1292.8	1
DU-4475 CHEMBL2366246	IC50	5.89	5.89	1292.5	1
HOP-92 CHEMBL613889	IC50	5.89	5.89	1272.9	1
D-566MG CHEMBL2366336	IC50	5.88	5.88	1304.5	1
A-375 CHEMBL613859	IC50	5.88	5.88	1308.6	1
M059J CHEMBL1075494	IC50	5.86	5.86	1376.5	1
ATN-1 CHEMBL2366277	IC50	5.86	5.86	1371.8	1
DOHH-2 CHEMBL2366181	IC50	5.84	5.84	1458.1	1
HSC-3 CHEMBL612279	IC50	5.84	5.84	1442.1	1
G-402 CHEMBL1075446	IC50	5.83	5.83	1465.2	1
LC-2-ad CHEMBL2366260	IC50	5.83	5.83	1471.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NUAK family SNF1-like kinase 1	IC50	=	5.0	nM	8.3	Inhibition of NUAK1 (unknown origin)	33356242
Serine/threonine-protein kinase TBK1	IC50	=	6.0	nM	8.22	Competitive inhibition of TBK1 (unknown origin) by immunoprecipitation method	32206239
3-phosphoinositide-dependent protein kinase 1	IC50	=	6.0	nM	8.22	Inhibition of PDK1 (unknown origin)	33539089
Serine/threonine-protein kinase TBK1	IC50	=	6.0	nM	8.22	Inhibition of TBK1 (unknown origin)	33539089
Serine/threonine-protein kinase TBK1	IC50	=	8.0	nM	8.1	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	IC50	=	18.0	nM	7.75	Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp...	31859507
Serine/threonine-protein kinase TBK1	Kd	=	19.95	nM	7.7	Binding affinity to TBK1 in human HEK293/K562/placenta/HepG2 cell lysate mixture...	31097999
MV4-11	IC50	=	36.8	nM	7.43	SANGER: Inhibition of human MV-4-11 cell growth in a cell viability assay.	-
Serine/threonine-protein kinase TBK1	Kd	=	39.81	nM	7.4	Binding affinity to phosphorylated TBK1 in calyculin A stimulated human Ramos ce...	31097999
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	IC50	=	41.0	nM	7.39	Inhibition of IKK epsilon (unknown origin)	33539089
Serine/threonine-protein kinase TBK1	IC50	=	45.0	nM	7.35	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
Cyclic GMP-AMP synthase	IC50	=	60.0	nM	7.22	Inhibition of cGAS in human THP1 cells assessed as reduction in salmon sperm dsD...	28934246
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	65.0	nM	7.19	Inhibition of recombinant PDK1 (unknown origin) using PDK1tide substrate incubat...	26275681
Serine/threonine-protein kinase ULK1	IC50	=	87.0	nM	7.06	Inhibition of SUMO-tagged ULK1 (unknown origin) kinase domain expressed in KRX c...	26275681
Serine/threonine-protein kinase TBK1	Kd	=	158.49	nM	6.8	Binding affinity to TBK1 in human Ramos cell lysate incubated for 45 mins by kin...	31097999
Serine/threonine-protein kinase ULK2	IC50	=	310.0	nM	6.51	Inhibition of SUMO-tagged ULK2 (unknown origin) kinase domain expressed in KRX c...	26275681
NKM-1	IC50	=	361.94	nM	6.44	SANGER: Inhibition of human NKM-1 cell growth in a cell viability assay.	-
P30-OHK	IC50	=	496.5	nM	6.3	SANGER: Inhibition of human P30-OHK cell growth in a cell viability assay.	-
YH-13	IC50	=	628.88	nM	6.2	SANGER: Inhibition of human YH-13 cell growth in a cell viability assay.	-
LXF-289 cell line	IC50	=	656.93	nM	6.18	SANGER: Inhibition of human LXF-289 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
19465931	10.1038/nchembio.183	Tyrosine-protein kinase ABL1	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
17850214	10.1042/bj20070797	Unchecked	4
19465931	10.1038/nchembio.183	Epidermal growth factor receptor	3
31097999	10.1021/acsmedchemlett.9b00027	Serine/threonine-protein kinase TBK1	3
19465931	10.1038/nchembio.183	Tyrosine-protein kinase JAK2	3
19465931	10.1038/nchembio.183	Platelet-derived growth factor receptor alpha	3
19465931	10.1038/nchembio.183	Proto-oncogene tyrosine-protein kinase receptor Ret	3
17850214	10.1042/bj20070797	Serine/threonine-protein kinase pim-2	2
17850214	10.1042/bj20070797	Serine/threonine-protein kinase TBK1	2
17850214	10.1042/bj20070797	Serine/threonine-protein kinase D1	2
17850214	10.1042/bj20070797	RAC-alpha serine/threonine-protein kinase	2
17850214	10.1042/bj20070797	cAMP-dependent protein kinase catalytic subunit alpha	2
17850214	10.1042/bj20070797	Serine/threonine-protein kinase pim-3	2
17850214	10.1042/bj20070797	3-phosphoinositide-dependent protein kinase 1	2
17850214	10.1042/bj20070797	Serine/threonine-protein kinase PAK 6	2
17850214	10.1042/bj20070797	Serine/threonine-protein kinase PAK 5	2
17850214	10.1042/bj20070797	Rho-associated protein kinase 2	2
17850214	10.1042/bj20070797	Mitogen-activated protein kinase 12	2
17850214	10.1042/bj20070797	Mitogen-activated protein kinase 13	2

Data from ChEMBL 36 via Core Engine