Compound Detail

CHEMBL2105734

SEPANTRONIUM BROMIDE

🧪 Phase II

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🧪 Phase II

COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2105734
Name	SEPANTRONIUM BROMIDE
Phase	Phase II
Structure Type	MOL
InChI Key	QBIYUDDJPRGKNJ-UHFFFAOYSA-M
Parent Compound	CHEMBL2110734
Active Moiety	CHEMBL2110734

Known Names

Bromure de sepantronium Bromuro de sepantronio Sepantronium bromide YM 155 YM-155 YM155

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

363.4

MW (Da)

1.34

ALogP

HBA

HBD

78.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem	-ium; -onium
USAN Year	2011

Extended Properties

Molecular Formula	C20H19BrN4O3
MW	443.30
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-0.55

Indications

Breast Neoplasms Carcinoma, Non-Small-Cell Lung Lung Neoplasms Lymphoma, Large B-Cell, Diffuse Lymphoma, Non-Hodgkin Melanoma Prostatic Neoplasms Prostatic Neoplasms, Castration-Resistant Neoplasms

Activity Summary

IC50 35 meas. best 9.3

EC50 3 meas. best 7.86

Kd 1 meas. best 6.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	9.3	7.67	0.5	2
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	IC50	8.7	8.7	2.0	1
Baculoviral IAP repeat-containing protein 5 CHEMBL5989	IC50	8.55	8.24	2.8	6
SK-MEL-5 CHEMBL614922	IC50	8.4	8.4	4.0	1
DU-145 CHEMBL613508	IC50	8.4	8.4	4.0	1
A-375 CHEMBL613859	IC50	8.22	8.22	6.0	1
Transcription factor Sp1 CHEMBL6103	IC50	8.1	8.1	8.0	1
TE-1 CHEMBL2366092	IC50	8.1	8.1	8.0	1
PANC-1 CHEMBL614139	IC50	8.0	8.0	10.0	1
MCF7 CHEMBL387	IC50	8.0	8.0	10.0	1
A549 CHEMBL392	IC50	8.0	7.935	10.0	2
CWR22R CHEMBL612657	IC50	7.96	7.96	11.0	1
DU-145 CHEMBL613508	EC50	7.86	7.86	13.8	1
Chorioallantoic membrane CHEMBL2367390	IC50	7.6	7.6	25.0	1
Plasmodium falciparum CHEMBL364	IC50	7.41	7.375	38.6	2
BXPC-3 CHEMBL614530	IC50	7.05	7.05	90.0	1
PC-3 CHEMBL390	EC50	7.04	7.04	92.0	1
NCI-H460 CHEMBL396	IC50	7.0	7.0	100.0	1
5637 CHEMBL612565	IC50	6.96	6.96	110.0	1
NCI-H1299 CHEMBL612255	IC50	6.92	6.92	120.0	1
SARS-CoV-2 CHEMBL4303835	EC50	6.77	6.77	170.0	1
143B CHEMBL614508	IC50	6.5	6.5	320.0	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	IC50	6.3	6.3	500.0	1
ASPC1 CHEMBL612588	IC50	6.29	6.29	510.0	1
Interleukin enhancer-binding factor 3 CHEMBL5465305	Kd	6.24	6.24	571.0	1
HeLa CHEMBL399	IC50	5.75	5.75	1800.0	1
MRC5 CHEMBL614181	IC50	5.71	5.71	1940.0	1
MDA-MB-435 CHEMBL614697	IC50	5.62	5.62	2400.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	5.61	5.61	2470.0	1
HepG2 CHEMBL395	IC50	5.43	5.43	3720.0	1
NIH3T3 CHEMBL614822	IC50	4.87	4.87	13600.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1439.0	ng.hr.mL-1	Mus musculus
CL	795.0	mL.min-1.kg-1	Mus musculus
Cmax	29.44	nM	Mus musculus
T1/2	26.3	hr	Homo sapiens
T1/2	17.18	hr	Homo sapiens
Tmax	45.98	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	0.5	nM	9.3	Antiangiogenic activity in HUVEC	28814374
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	2.0	nM	8.7	Inhibition of human RIPK2	38092421
Baculoviral IAP repeat-containing protein 5	IC50	=	2.8	nM	8.55	Inhibition of survivin in Melphalan Resistant human RPMI-8226 cells assessed as ...	26254279
Baculoviral IAP repeat-containing protein 5	IC50	=	3.0	nM	8.52	Inhibition of survivin in human RPMI-8226 cells assessed as reduction of cell gr...	26254279
DU-145	IC50	=	4.0	nM	8.4	Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ...	38092421
SK-MEL-5	IC50	=	4.0	nM	8.4	Antiproliferative activity against human SK-MEL-5 cells assessed as reduction in...	38092421
Baculoviral IAP repeat-containing protein 5	IC50	=	4.4	nM	8.36	Inhibition of survivin in human bortezomib-resistant ANBL6 cells assessed as red...	26254279
A-375	IC50	=	6.0	nM	8.22	Anticancer activity against human A375 cells assessed as reduction in cell viabi...	38092421
TE-1	IC50	=	8.0	nM	8.1	Antiproliferative activity against human TE-1 cells assessed as inhibition of ce...	38079530
Transcription factor Sp1	IC50	=	8.0	nM	8.1	Inhibition of human SP1 transfected in PC-3 cells by renilla luciferase reporter...	38092421
Baculoviral IAP repeat-containing protein 5	IC50	=	7.9	nM	8.1	Inhibition of survivin in human U-266 cells assessed as reduction of cell growth...	26254279
Baculoviral IAP repeat-containing protein 5	IC50	=	8.9	nM	8.05	Inhibition of survivin in bortezomib Resistant human RPMI-8226 cells assessed as...	26254279
MCF7	IC50	=	10.0	nM	8.0	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	38079530
PANC-1	IC50	=	10.0	nM	8.0	Antiproliferative activity against human PANC-1 cells assessed as inhibition of ...	38079530
A549	IC50	=	10.0	nM	8.0	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	38079530
CWR22R	IC50	=	11.0	nM	7.96	Cytotoxicity against human 22Rv1 cells assessed as cell growth inhibition	38092421
A549	IC50	=	13.4	nM	7.87	Growth inhibition of human A549 cells	28814374
Baculoviral IAP repeat-containing protein 5	IC50	=	13.9	nM	7.86	Inhibition of survivin in human ANBL-6 cells assessed as reduction of cell growt...	26254279
DU-145	EC50	=	13.8	nM	7.86	Cytotoxicity against human DU145 cells by MTT assay	28774426
Chorioallantoic membrane	IC50	=	25.0	nM	7.6	Antiangiogenic activity in chicken chorioallantoic membrane assessed per egg	28814374

Literature References

PubMed	DOI	Target Context	# Activities
38079530	10.1021/acs.jmedchem.3c01551	A549	19
38079530	10.1021/acs.jmedchem.3c01551	ADMET	10
26254279	10.18632/oncotarget.4214	Baculoviral IAP repeat-containing protein 5	9
38092421	10.1021/acs.jmedchem.3c01130	ADMET	6
38079530	10.1021/acs.jmedchem.3c01551	Interleukin enhancer-binding factor 3	3
31938463	10.1021/acsmedchemlett.9b00457	Plasmodium falciparum	2
34371464	10.1016/j.ejmech.2021.113719	MDA-MB-435	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
35620927	10.1021/acs.jmedchem.2c00303	Vero C1008	1
35620927	10.1021/acs.jmedchem.2c00303	SARS-CoV-2	1
34371464	10.1016/j.ejmech.2021.113719	Unchecked	1
28774426	10.1016/j.bmcl.2017.07.061	DU-145	1
31938463	10.1021/acsmedchemlett.9b00457	CHO-K1	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
28814374	10.1016/j.ejmech.2017.07.043	Chorioallantoic membrane	1
28814374	10.1016/j.ejmech.2017.07.043	HUVEC	1
28814374	10.1016/j.ejmech.2017.07.043	Serine/threonine-protein kinase PAK 1	1
28814374	10.1016/j.ejmech.2017.07.043	PC-3	1
28814374	10.1016/j.ejmech.2017.07.043	A549	1

Data from ChEMBL 36 via Core Engine