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Compound Detail

CHEMBL593132

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CCCCNc1nc(NN)nc(N(C)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593132
Phase Preclinical
Structure Type MOL
InChI Key RMWJMCDFUICQNP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
0.19
ALogP
8
HBA
4
HBD
112.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H17N7O
MW 227.27
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.19

Activity Summary

IC50 3 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.3 4.3 50000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 50000.0 nM 4.3 Cytotoxicity against human MDA-MB-231 cells after 96 hrs by MTT assay 20005708
MIA PaCa-2 IC50 = 75000.0 nM 4.12 Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay 20005708

Literature References

PubMed DOI Target Context # Activities
20005708 10.1016/j.bmcl.2009.11.130 MDA-MB-231 1
20005708 10.1016/j.bmcl.2009.11.130 MIA PaCa-2 1
20005708 10.1016/j.bmcl.2009.11.130 ADMET 1

Data from ChEMBL 36 via Core Engine