Compound Detail

CHEMBL2013119

RIGOSERTIB SODIUM

🧪 Phase III

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🧪 Phase III

COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2013119
Name	RIGOSERTIB SODIUM
Phase	Phase III
Structure Type	MOL
InChI Key	VLQLUZFVFXYXQE-USRGLUTNSA-M
Parent Compound	CHEMBL1241855
Active Moiety	CHEMBL1241855

Known Names

Estybon ON 01910 SODIUM ON 01910.NA ON-01910 ON-01910 SODIUM On-01910.na ON01910 SODIUM Rigosertib sodium SYB C-1101

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

451.5

MW (Da)

2.80

ALogP

HBA

HBD

120.4

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem	-sertib
USAN Year	2011

Extended Properties

Molecular Formula	C21H24NNaO8S
MW	473.48
Aromatic Rings	2
Heavy Atoms	31
NP-Likeness	-0.24

Indications

Anemia, Refractory, with Excess of Blasts Leukemia, Myelomonocytic, Chronic Leukemia, Myeloid, Acute Myelodysplastic Syndromes Ovarian Neoplasms Leukemia, Lymphocytic, Chronic, B-Cell Leukemia, Myelogenous, Chronic, BCR-ABL Positive Neoplasms Neoplasms Precursor Cell Lymphoblastic Leukemia-Lymphoma Epidermolysis Bullosa Dystrophica

Activity Summary

IC50 69 meas. best 8.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	8.05	8.05	9.0	1
MCF7 CHEMBL387	IC50	8.0	7.56	10.0	2
NCI-H1299 CHEMBL612255	IC50	8.0	8.0	10.0	1
HeLa CHEMBL399	IC50	8.0	7.5	10.0	2
HepG2 CHEMBL395	IC50	8.0	8.0	10.0	1
HCT-116 CHEMBL394	IC50	8.0	7.56	10.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.0	7.2057	10.0	21
U-937 CHEMBL612794	IC50	8.0	8.0	10.0	1
K562 CHEMBL385	IC50	7.82	7.82	15.0	1
OPM-2 CHEMBL2366353	IC50	7.82	7.82	15.0	1
HL-60 CHEMBL383	IC50	7.7	7.7	20.0	1
RPMI-7951 CHEMBL612447	IC50	7.6	7.6	25.0	1
U-266 CHEMBL2366315	IC50	7.6	7.6	25.0	1
MDA-MB-231 CHEMBL400	IC50	7.6	7.6	25.0	1
LP-1 CHEMBL2366066	IC50	7.52	7.52	30.0	1
PANC-1 CHEMBL614139	IC50	7.4	7.4	40.0	1
MOLT-4 CHEMBL614177	IC50	7.4	7.4	40.0	1
MIA PaCa-2 CHEMBL614725	IC50	7.3	7.3	50.0	1
CEM/C2 CHEMBL612406	IC50	7.3	7.3	50.0	1
HEL CHEMBL613888	IC50	7.3	7.3	50.0	1
BT-474 CHEMBL614529	IC50	7.3	7.3	50.0	1
SW480 CHEMBL612544	IC50	7.22	7.22	60.0	1
KB CHEMBL398	IC50	7.16	7.16	70.0	1
OVCAR-3 CHEMBL614213	IC50	7.12	7.12	75.0	1
BXPC-3 CHEMBL614530	IC50	7.12	7.12	75.0	1
Raji CHEMBL614628	IC50	7.12	7.12	75.0	1
MDA-MB-157 CHEMBL1075496	IC50	7.12	7.12	75.0	1
SK-BR-3 CHEMBL613834	IC50	7.12	7.12	75.0	1
HCC70 CHEMBL1075461	IC50	7.12	7.12	75.0	1
AGS CHEMBL613860	IC50	7.1	7.1	80.0	1
NCI-H157 CHEMBL614783	IC50	7.1	7.1	80.0	1
NCI-H187 CHEMBL2366276	IC50	7.1	7.1	80.0	1
BT-20 CHEMBL613870	IC50	7.1	7.1	80.0	1
NCI-H417 CHEMBL613517	IC50	7.1	7.1	80.0	1
HCT-15 CHEMBL612263	IC50	7.05	7.05	90.0	1
A549 CHEMBL392	IC50	7.05	7.05	90.0	1
NCI-H1975 CHEMBL614348	IC50	7.05	7.05	90.0	1
Bel-7402 CHEMBL614279	IC50	7.0	7.0	100.0	1
CCRF-CEM CHEMBL382	IC50	7.0	7.0	100.0	1
DU-145 CHEMBL613508	IC50	7.0	7.0	100.0	1
2008 CHEMBL612818	IC50	6.82	6.82	150.0	1
Daudi CHEMBL614281	IC50	6.82	6.82	150.0	1
DLD-1 CHEMBL614285	IC50	6.82	6.82	150.0	1
PC-3 CHEMBL390	IC50	6.82	6.82	150.0	1
COLO 205 CHEMBL614561	IC50	6.82	6.82	150.0	1
T47D CHEMBL614361	IC50	6.77	6.77	170.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	451.5	ng.hr.mL-1	Mus musculus
Cmax	400.0	nM	Mus musculus
F	9.0	%	Mus musculus
T1/2	2.6	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK1	IC50	=	9.0	nM	8.05	Inhibition of PLK1 (unknown origin)	36889251
U-937	IC50	=	10.0	nM	8.0	Cytotoxicity against human U937 cells after 96 hrs by trypan blue exclusion assa...	21812421
NON-PROTEIN TARGET	IC50	=	10.0	nM	8.0	Cytotoxicity against human RPMI8266 cells after 96 hrs by trypan blue exclusion ...	21812421
HeLa	IC50	=	10.0	nM	8.0	Cytotoxicity against human HeLa cells	35305462
HepG2	IC50	=	10.0	nM	8.0	Cytotoxicity against human HepG2 cells	35305462
NCI-H1299	IC50	=	10.0	nM	8.0	Cytotoxicity against human NCI-H1299 cells	35305462
HCT-116	IC50	=	10.0	nM	8.0	Cytotoxicity against human HCT-116 cells	35305462
MCF7	IC50	=	10.0	nM	8.0	Cytotoxicity against human MCF7 cells	35305462
K562	IC50	=	15.0	nM	7.82	Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa...	21812421
OPM-2	IC50	=	15.0	nM	7.82	Cytotoxicity against human OPM2 cells after 96 hrs by trypan blue exclusion assa...	21812421
HL-60	IC50	=	20.0	nM	7.7	Cytotoxicity against human HL60 cells after 96 hrs by trypan blue exclusion assa...	21812421
MDA-MB-231	IC50	=	25.0	nM	7.6	Cytotoxicity against human MDA-MB-231 cells after 96 hrs by trypan blue exclusio...	21812421
RPMI-7951	IC50	=	25.0	nM	7.6	Cytotoxicity against human RPMI7951 cells after 96 hrs by trypan blue exclusion ...	21812421
NON-PROTEIN TARGET	IC50	=	25.0	nM	7.6	Cytotoxicity against human 451LU cells after 96 hrs by trypan blue exclusion ass...	21812421
U-266	IC50	=	25.0	nM	7.6	Cytotoxicity against human U266 cells after 96 hrs by trypan blue exclusion assa...	21812421
LP-1	IC50	=	30.0	nM	7.52	Cytotoxicity against human LP-1 cells after 96 hrs by trypan blue exclusion assa...	21812421
NON-PROTEIN TARGET	IC50	=	30.0	nM	7.52	Cytotoxicity against human KG1a cells after 96 hrs by trypan blue exclusion assa...	21812421
MOLT-4	IC50	=	40.0	nM	7.4	Cytotoxicity against human MOLT4 cells after 96 hrs by trypan blue exclusion ass...	21812421
NON-PROTEIN TARGET	IC50	=	40.0	nM	7.4	Cytotoxicity against human WM983A cells after 96 hrs by trypan blue exclusion as...	21812421
PANC-1	IC50	=	40.0	nM	7.4	Cytotoxicity against human PANC1 cells after 96 hrs by trypan blue exclusion ass...	21812421

Literature References

PubMed	DOI	Target Context	# Activities
21812421	10.1021/jm200570p	NON-PROTEIN TARGET	21
27815119	10.1016/j.bmcl.2016.10.062	A2780	10
27815119	10.1016/j.bmcl.2016.10.062	Molecular identity unknown	8
24471873	10.1021/jm4019614	Mus musculus	4
21812421	10.1021/jm200570p	DU-145	4
21812421	10.1021/jm200570p	HFL1	3
21812421	10.1021/jm200570p	A549	3
21812421	10.1021/jm200570p	BT-20	2
21812421	10.1021/jm200570p	CEM/C2	2
27815119	10.1016/j.bmcl.2016.10.062	NON-PROTEIN TARGET	2
21812421	10.1021/jm200570p	SK-BR-3	1
21812421	10.1021/jm200570p	MIA PaCa-2	1
21812421	10.1021/jm200570p	OVCAR-3	1
36889251	10.1016/j.ejmech.2023.115242	Serine/threonine-protein kinase PLK1	1
21812421	10.1021/jm200570p	MDA-MB-157	1
21812421	10.1021/jm200570p	MDA-MB-231	1
21812421	10.1021/jm200570p	BT-474	1
21812421	10.1021/jm200570p	MCF7	1
21812421	10.1021/jm200570p	T47D	1
21812421	10.1021/jm200570p	No relevant target	1

Data from ChEMBL 36 via Core Engine