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Compound Detail

CHEMBL221322

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O=C(NO)c1cc(N(CCBr)CCBr)c([N+](=O)[O-])cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221322
Phase Preclinical
Structure Type MOL
InChI Key ZDXXFSKSGYBLKW-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

456.1
MW (Da)
2.22
ALogP
7
HBA
2
HBD
138.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12Br2N4O6
MW 456.05
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.03

Activity Summary

IC50 8 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EMT6
CHEMBL614294
 IC50 7.16 5.82 70.0 2
V79
CHEMBL614074
 IC50 6.7 5.585 200.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.51 5.37 310.0 2
WiDr
CHEMBL614647
 IC50 6.41 5.38 390.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EMT6 IC50 = 70.0 nM 7.16 Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs 17326614
V79 IC50 = 200.0 nM 6.7 Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hr... 17326614
NON-PROTEIN TARGET IC50 = 310.0 nM 6.51 Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs 17326614
WiDr IC50 = 390.0 nM 6.41 Antiproliferative activity against human WiDr NTRneo cells after 18 hrs 17326614
EMT6 IC50 = 33000.0 nM 4.48 Antiproliferative activity against mouse wild type EMT6 NTR-ve cells after 18 hr... 17326614
V79 IC50 = 34000.0 nM 4.47 Antiproliferative activity against chinese hamster wild-type V79 NTR-ve cells af... 17326614
WiDr IC50 = 45000.0 nM 4.35 Antiproliferative activity against human wild type WiDr NTR-ve cells after 18 hr... 17326614
NON-PROTEIN TARGET IC50 = 59000.0 nM 4.23 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