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Compound Detail

CHEMBL394880

DIMETHYLENASTRON
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CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394880
Name DIMETHYLENASTRON
Phase Preclinical
Structure Type MOL
InChI Key RUOOPLOUUAYNPY-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
2.55
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N2O2S
MW 302.40
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.48

Activity Summary

EC50 10 meas. best 7.73
IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.73 6.2717 18.6 6
Kinesin-like protein KIF11
CHEMBL4581
 IC50 6.7 6.7 200.0 3
HCT-116
CHEMBL394
 EC50 6.48 6.48 330.0 1
BXPC-3
CHEMBL614530
 EC50 6.13 6.13 743.0 1
K562
CHEMBL385
 EC50 6.11 6.11 769.0 1
NCI-H1299
CHEMBL612255
 EC50 6.05 6.05 881.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 18.6 nM 7.73 Drug resistant ratio of EC50 for human KBV1 cells overexpressing MDR1 to EC50 fo... 20597485
Kinesin-like protein KIF11 IC50 = 200.0 nM 6.7 Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs 17587586
Kinesin-like protein KIF11 IC50 = 200.0 nM 6.7 Inhibition of human Eg5 30015070
Kinesin-like protein KIF11 IC50 = 200.0 nM 6.7 Inhibition of recombinant human His-tagged Eg5 (1 to 368 residues) assessed as r... 31648875
HCT-116 EC50 = 330.0 nM 6.48 Antiproliferative activity against human HCT116 cells after 72 hrs by Alamar blu... 20597485
NON-PROTEIN TARGET EC50 = 434.0 nM 6.36 Antiproliferative activity against human KBV1 cells overexpressing MDR1 after 72... 20597485
NON-PROTEIN TARGET EC50 = 594.0 nM 6.23 Antiproliferative activity against human KB3-1 cells after 72 hrs by Alamar blue... 20597485
NON-PROTEIN TARGET EC50 = 603.0 nM 6.22 Antiproliferative activity against human hTERT-HME1 cells after 72 hrs by Alamar... 20597485
NON-PROTEIN TARGET EC50 = 661.0 nM 6.18 Antiproliferative activity against human KB3-1 cells after 72 hrs by Alamar blue... 20597485
BXPC-3 EC50 = 743.0 nM 6.13 Antiproliferative activity against human BxPC3 cells after 72 hrs by Alamar blue... 20597485
K562 EC50 = 769.0 nM 6.11 Antiproliferative activity against human K562 cells after 72 hrs by Alamar blue ... 20597485
NCI-H1299 EC50 = 881.0 nM 6.05 Antiproliferative activity against human NCI-H1299 cells after 72 hrs by Alamar ... 20597485
NON-PROTEIN TARGET EC50 = 12303.0 nM 4.91 Antiproliferative activity against human KBV1 cells overexpressing MDR1 after 72... 20597485

Literature References

PubMed DOI Target Context # Activities
20597485 10.1021/jm100421n NON-PROTEIN TARGET 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
17587586 10.1016/j.bmc.2007.06.016 Kinesin-like protein KIF11 1
20138511 10.1016/j.bmcl.2010.01.088 Kinesin-like protein KIF11 1
20597485 10.1021/jm100421n HCT-116 1
20597485 10.1021/jm100421n BXPC-3 1
20597485 10.1021/jm100421n K562 1
20597485 10.1021/jm100421n NCI-H1299 1
30015070 10.1016/j.ejmech.2018.07.004 Kinesin-like protein KIF11 1
31648875 10.1016/j.bmc.2019.115126 Kinesin-like protein KIF11 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine