Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL222948

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)CCNC(=O)c1cc(N(CCBr)CCBr)c([N+](=O)[O-])cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222948
Phase Preclinical
Structure Type MOL
InChI Key XWGFMGOAILWIGO-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

512.1
MW (Da)
2.30
ALogP
7
HBA
2
HBD
155.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16Br2N4O7
MW 512.11
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.02

Activity Summary

IC50 8 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EMT6
CHEMBL614294
 IC50 5.62 5.01 2400.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.12 4.645 7600.0 2
WiDr
CHEMBL614647
 IC50 5.12 4.76 7600.0 2
V79
CHEMBL614074
 IC50 4.89 4.58 13000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EMT6 IC50 = 2400.0 nM 5.62 Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs 17326614
WiDr IC50 = 7600.0 nM 5.12 Antiproliferative activity against human WiDr NTRneo cells after 18 hrs 17326614
NON-PROTEIN TARGET IC50 = 7600.0 nM 5.12 Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs 17326614
V79 IC50 = 13000.0 nM 4.89 Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hr... 17326614
EMT6 IC50 = 40000.0 nM 4.4 Antiproliferative activity against mouse wild type EMT6 NTR-ve cells after 18 hr... 17326614
WiDr IC50 = 40000.0 nM 4.4 Antiproliferative activity against human wild type WiDr NTR-ve cells after 18 hr... 17326614
V79 IC50 = 54000.0 nM 4.27 Antiproliferative activity against chinese hamster wild-type V79 NTR-ve cells af... 17326614
NON-PROTEIN TARGET IC50 = 67000.0 nM 4.17 Antiproliferative activity against human wild type Skov3 NTR-ve cells after 18 h... 17326614

Literature References

PubMed DOI Target Context # Activities
17326614 10.1021/jm061062o V79 3
17326614 10.1021/jm061062o EMT6 3
17326614 10.1021/jm061062o WiDr 3
17326614 10.1021/jm061062o NON-PROTEIN TARGET 2
17326614 10.1021/jm061062o No relevant target 2
17326614 10.1021/jm061062o Unchecked 1

Data from ChEMBL 36 via Core Engine