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Compound Detail

CHEMBL1241855

RIGOSERTIB
🧪 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
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241855
Name RIGOSERTIB
Phase Phase III
Structure Type MOL
InChI Key OWBFCJROIKNMGD-BQYQJAHWSA-N

Known Names

ON 01910 ON01910 Rigosertib
17
Targets
19
Activities
3
Assay Types
0
PK Parameters
20
Publications
3
Known Names
6
Indications

Molecular Properties

451.5
MW (Da)
2.80
ALogP
8
HBA
2
HBD
120.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -sertib
USAN Year 2011

Extended Properties

Molecular Formula C21H25NO8S
MW 451.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.24

Indications

Anemia, Refractory, with Excess of Blasts Myelodysplastic Syndromes Carcinoma, Squamous Cell Carcinoma, Squamous Cell Esophageal Neoplasms Neoplasms

Activity Summary

IC50 14 meas. best 8.12
Kd 4 meas. best 7.4
EC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.12 7.47 7.5 2
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 8.05 7.935 9.0 2
Dual specificity protein kinase CLK3
CHEMBL4226
 Kd 7.4 7.4 40.0 1
HeLa S3
CHEMBL4296436
 EC50 7.35 7.35 45.0 1
DU-145
CHEMBL613508
 IC50 7.12 7.12 75.0 1
HT-29
CHEMBL384
 IC50 6.8 6.8 160.0 1
NCI-H1975
CHEMBL614348
 IC50 6.64 6.64 230.0 1
SGC-7901
CHEMBL614909
 IC50 6.6 6.6 250.0 1
MCF7
CHEMBL387
 IC50 6.58 6.58 260.0 1
PANC-1
CHEMBL614139
 IC50 6.58 6.58 260.0 1
A-431
CHEMBL614069
 IC50 6.44 6.44 360.0 1
A549
CHEMBL392
 IC50 6.43 6.43 370.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 Kd 6.03 6.03 940.0 1
MV4-11
CHEMBL613835
 IC50 5.94 5.94 1150.0 1
HepG2
CHEMBL395
 IC50 5.87 5.87 1340.0 1
Ferrochelatase, mitochondrial
CHEMBL3879831
 Kd 5.25 5.25 5577.0 1
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 Kd 4.82 4.82 15224.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 7.5 nM 8.12 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 21812421
Serine/threonine-protein kinase PLK1 IC50 = 9.0 nM 8.05 Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before ... 25556101
Serine/threonine-protein kinase PLK1 IC50 = 15.16 nM 7.82 Inhibition of PLK1 (unknown origin) 38261411
Dual specificity protein kinase CLK3 Kd = 40.0 nM 7.4 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
HeLa S3 EC50 = 45.0 nM 7.35 Antiproliferative activity against human HeLa S3 cells assessed as inhibition in... 17291758
DU-145 IC50 = 75.0 nM 7.12 Cytotoxicity against human DU145 cells after 96 hrs by trypan blue exclusion ass... 21812421
K562 IC50 = 150.0 nM 6.82 Cytotoxicity against human K562 cells assessed as inhibition of cell growth incu... 38261411
HT-29 IC50 = 160.0 nM 6.8 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth inc... 38261411
NCI-H1975 IC50 = 230.0 nM 6.64 Cytotoxicity against human NCI-H1975 cells assessed as inhibition of cell growth... 38261411
SGC-7901 IC50 = 250.0 nM 6.6 Cytotoxicity against human SGC-7901 cells assessed as inhibition of cell growth ... 38261411
MCF7 IC50 = 260.0 nM 6.58 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... 38261411
PANC-1 IC50 = 260.0 nM 6.58 Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... 38261411
A-431 IC50 = 360.0 nM 6.44 Cytotoxicity against human A-431 cells assessed as inhibition of cell growth inc... 38261411
A549 IC50 = 370.0 nM 6.43 Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu... 38261411
Hepatocyte growth factor receptor Kd = 940.0 nM 6.03 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
MV4-11 IC50 = 1150.0 nM 5.94 Cytotoxicity against human MV4-11 cells assessed as inhibition of cell growth in... 38261411
HepG2 IC50 = 1340.0 nM 5.87 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth inc... 38261411
Ferrochelatase, mitochondrial Kd = 5577.0 nM 5.25 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Ribosyldihydronicotinamide dehydrogenase [quinone] Kd = 15224.0 nM 4.82 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
24471873 10.1021/jm4019614 A2780 28
24471873 10.1021/jm4019614 WI-38 26
38261411 10.1021/acs.jmedchem.3c01941 PANC-1 9
29191878 10.1126/science.aan4368 Unchecked 4
38261411 10.1021/acs.jmedchem.3c01941 HT-29 4
17291758 10.1016/j.cub.2006.12.037 HeLa 4
21463944 10.1016/j.bmcl.2011.03.041 NON-PROTEIN TARGET 3
21463944 10.1016/j.bmcl.2011.03.041 MRC5 2
21463944 10.1016/j.bmcl.2011.03.041 Molecular identity unknown 2
21463944 10.1016/j.bmcl.2011.03.041 MCF7 2
24471873 10.1021/jm4019614 MCF7 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
17028580 10.1038/nchembio826 U2OS 2
21463944 10.1016/j.bmcl.2011.03.041 MDA-MB-468 1
21812421 10.1021/jm200570p K562 1
24471873 10.1021/jm4019614 HCT-116 1
24471873 10.1021/jm4019614 MDA-MB-231 1
24471873 10.1021/jm4019614 HeLa 1
21463944 10.1016/j.bmcl.2011.03.041 T47D 1
24471873 10.1021/jm4019614 LNCaP 1

Data from ChEMBL 36 via Core Engine