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Compound Detail

CHEMBL1972860

ELESCLOMOL
🧪 Phase III
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🧪 Phase III
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1972860
Name ELESCLOMOL
Phase Phase III
Structure Type MOL
InChI Key BKJIXTWSNXCKJH-UHFFFAOYSA-N

Known Names

Elesclomol GSK-842879 GSK-842879A STA-4783 STA4783
580
Targets
596
Activities
2
Assay Types
17
PK Parameters
20
Publications
5
Known Names
5
Indications

Molecular Properties

400.5
MW (Da)
2.05
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -clomol
USAN Year 2007

Extended Properties

Molecular Formula C19H20N4O2S2
MW 400.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.38

Indications

Melanoma Sarcoma Leukemia, Myeloid, Acute Neoplasms Prostatic Neoplasms, Castration-Resistant

Activity Summary

IC50 595 meas. best 10.44
EC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NOS-1
CHEMBL2366141
 IC50 10.44 10.44 0.0 1
CAL-51
CHEMBL1075411
 IC50 9.9 9.9 0.1 1
ABC-1
CHEMBL1075391
 IC50 9.44 9.44 0.4 1
A2780
CHEMBL614004
 IC50 9.23 9.23 0.6 1
ES1
CHEMBL2366146
 IC50 9.12 9.12 0.7 1
HuTu80
CHEMBL614582
 IC50 9.1 9.1 0.8 1
NCI-H292
CHEMBL614733
 IC50 9.05 9.05 0.9 1
NB69
CHEMBL1075510
 IC50 8.91 8.91 1.2 1
ES8
CHEMBL2366069
 IC50 8.88 8.88 1.3 1
BCPAP
CHEMBL1075394
 IC50 8.87 8.87 1.3 1
T-24
CHEMBL614774
 IC50 8.81 8.81 1.6 1
EW-16
CHEMBL2366358
 IC50 8.79 8.79 1.6 1
OVCAR-5
CHEMBL614214
 IC50 8.74 8.74 1.8 1
SF-126
CHEMBL614905
 IC50 8.71 8.71 2.0 1
KP-4
CHEMBL1075482
 IC50 8.66 8.66 2.2 1
GAMG
CHEMBL1075447
 IC50 8.6 8.6 2.5 1
HOS
CHEMBL614736
 IC50 8.6 8.6 2.5 1
CHL-1
CHEMBL1075422
 IC50 8.55 8.55 2.8 1
MDA-MB-157
CHEMBL1075496
 IC50 8.54 8.54 2.9 1
AGS
CHEMBL613860
 IC50 8.54 8.54 2.9 1
CAL-72
CHEMBL1075414
 IC50 8.52 8.52 3.0 1
HSC-3
CHEMBL612279
 IC50 8.52 8.52 3.0 1
NBsusSR
CHEMBL2366150
 IC50 8.5 8.5 3.1 1
ES7
CHEMBL2366297
 IC50 8.45 8.45 3.6 1
BHT-101
CHEMBL1075398
 IC50 8.43 8.43 3.7 1
H-EMC-SS
CHEMBL1075451
 IC50 8.43 8.43 3.7 1
NCI-H1703
CHEMBL1075522
 IC50 8.43 8.43 3.7 1
SK-OV-3
CHEMBL614925
 IC50 8.43 8.43 3.8 1
EW-24
CHEMBL2366206
 IC50 8.42 8.42 3.8 1
PSN1
CHEMBL614241
 IC50 8.42 8.42 3.8 1
OVCAR-8
CHEMBL612555
 IC50 8.4 8.4 4.0 1
P12-Ichikawa
CHEMBL614660
 IC50 8.39 8.39 4.0 1
NCI-H1563
CHEMBL1075514
 IC50 8.38 8.38 4.1 1
SW756
CHEMBL1075594
 IC50 8.38 8.38 4.1 1
A-375
CHEMBL613859
 IC50 8.38 8.38 4.1 1
Ca9-22
CHEMBL1075404
 IC50 8.37 8.37 4.2 1
SW1990
CHEMBL1075592
 IC50 8.37 8.37 4.3 1
ES4
CHEMBL2366118
 IC50 8.36 8.36 4.4 1
HCE-T
CHEMBL2366139
 IC50 8.35 8.35 4.5 1
MOLT-16
CHEMBL2366362
 IC50 8.34 8.34 4.5 1
HSC-4
CHEMBL1075469
 IC50 8.32 8.32 4.8 1
EW-11
CHEMBL2366223
 IC50 8.31 8.31 4.9 1
SNU1
CHEMBL614931
 IC50 8.31 8.31 4.9 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.3 7.275 5.0 8
HT-1080
CHEMBL614580
 IC50 8.3 8.3 5.0 1
SW1710
CHEMBL1075590
 IC50 8.29 8.29 5.2 1
EW-1
CHEMBL2366364
 IC50 8.28 8.28 5.2 1
ChaGo-K-1
CHEMBL1075421
 IC50 8.27 8.27 5.4 1
BV-173
CHEMBL2366145
 IC50 8.27 8.27 5.4 1
TE-8
CHEMBL2366182
 IC50 8.27 8.27 5.4 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4766.31 ng.hr.mL-1 Mus musculus
AUC 14739.5 ng.hr.mL-1 Rattus norvegicus
AUC 14379.03 ng.hr.mL-1 Mus musculus
AUC 4125.46 ng.hr.mL-1 Rattus norvegicus
AUC 13097.33 ng.hr.mL-1 Rattus norvegicus
CL 29.0 mL.min-1.kg-1 Mus musculus
CL 13.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 37800.0 nM Mus musculus
Cmax 63300.0 nM Rattus norvegicus
Cmax 21700.0 nM Rattus norvegicus
Cmax 85200.0 nM Mus musculus
Cmax 56300.0 nM Rattus norvegicus
T1/2 1.2 hr Mus musculus
T1/2 1.7 hr Rattus norvegicus
T1/2 3.1 hr Rattus norvegicus
T1/2 1.9 hr Mus musculus
T1/2 1.94 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NOS-1 IC50 = 0.03664 nM 10.44 SANGER: Inhibition of human NOS-1 cell growth in a cell viability assay. -
CAL-51 IC50 = 0.1264 nM 9.9 SANGER: Inhibition of human CAL-51 cell growth in a cell viability assay. -
ABC-1 IC50 = 0.3653 nM 9.44 SANGER: Inhibition of human ABC-1 cell growth in a cell viability assay. -
A2780 IC50 = 0.5939 nM 9.23 SANGER: Inhibition of human A2780 cell growth in a cell viability assay. -
ES1 IC50 = 0.7491 nM 9.12 SANGER: Inhibition of human ES1 cell growth in a cell viability assay. -
HuTu80 IC50 = 0.7911 nM 9.1 SANGER: Inhibition of human HUTU-80 cell growth in a cell viability assay. -
NCI-H292 IC50 = 0.8859 nM 9.05 SANGER: Inhibition of human NCI-H292 cell growth in a cell viability assay. -
NB69 IC50 = 1.218 nM 8.91 SANGER: Inhibition of human NB69 cell growth in a cell viability assay. -
ES8 IC50 = 1.317 nM 8.88 SANGER: Inhibition of human ES8 cell growth in a cell viability assay. -
BCPAP IC50 = 1.345 nM 8.87 SANGER: Inhibition of human BCPAP cell growth in a cell viability assay. -
T-24 IC50 = 1.551 nM 8.81 SANGER: Inhibition of human T-24 cell growth in a cell viability assay. -
EW-16 IC50 = 1.609 nM 8.79 SANGER: Inhibition of human EW-16 cell growth in a cell viability assay. -
OVCAR-5 IC50 = 1.835 nM 8.74 SANGER: Inhibition of human OVCAR-5 cell growth in a cell viability assay. -
SF-126 IC50 = 1.954 nM 8.71 SANGER: Inhibition of human SF126 cell growth in a cell viability assay. -
KP-4 IC50 = 2.173 nM 8.66 SANGER: Inhibition of human KP-4 cell growth in a cell viability assay. -
HOS IC50 = 2.531 nM 8.6 SANGER: Inhibition of human HOS cell growth in a cell viability assay. -
GAMG IC50 = 2.51 nM 8.6 SANGER: Inhibition of human GAMG cell growth in a cell viability assay. -
CHL-1 IC50 = 2.811 nM 8.55 SANGER: Inhibition of human CHL-1 cell growth in a cell viability assay. -
AGS IC50 = 2.863 nM 8.54 SANGER: Inhibition of human AGS cell growth in a cell viability assay. -
MDA-MB-157 IC50 = 2.918 nM 8.54 SANGER: Inhibition of human MDA-MB-157 cell growth in a cell viability assay. -

Literature References

PubMed DOI Target Context # Activities
23937981 10.1016/j.bmcl.2013.07.032 Rattus norvegicus 13
23937981 10.1016/j.bmcl.2013.07.032 Mus musculus 10
26254279 10.18632/oncotarget.4214 Heat shock protein HSP90 9
23937981 10.1016/j.bmcl.2013.07.032 NON-PROTEIN TARGET 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
32126450 10.1016/j.ejmech.2020.112175 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
23937981 10.1016/j.bmcl.2013.07.032 Canis familiaris 2
23937981 10.1016/j.bmcl.2013.07.032 HL-60 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL1201861 ES1 1
- 10.6019/CHEMBL1201861 DoTc2-4510 1
- 10.6019/CHEMBL1201861 Detroit 562 1
- 10.6019/CHEMBL1201861 ES3 1
- 10.6019/CHEMBL1201861 ES4 1
- 10.6019/CHEMBL1201861 EPLC-272H 1
- 10.6019/CHEMBL1201861 EKVX 1
- 10.6019/CHEMBL1201861 DU-145 1
- 10.6019/CHEMBL1201861 DU-4475 1

Data from ChEMBL 36 via Core Engine