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Compound Detail

CHEMBL375143

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CS(=O)(=O)c1cc([N+](=O)[O-])c(C(N)=O)cc1N(CCBr)CCBr
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375143
Phase Preclinical
Structure Type MOL
InChI Key RNTHNRXKGFKMDB-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

473.1
MW (Da)
1.69
ALogP
6
HBA
1
HBD
123.6
PSA (Ų)
0.35
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 C12H15Br2N3O5S
MW 473.14
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.21

Activity Summary

IC50 8 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EMT6
CHEMBL614294
 IC50 7.05 5.73 90.0 2
V79
CHEMBL614074
 IC50 6.8 5.45 160.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.4 5.235 400.0 2
WiDr
CHEMBL614647
 IC50 6.24 5.335 580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EMT6 IC50 = 90.0 nM 7.05 Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs 17326614
V79 IC50 = 160.0 nM 6.8 Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hr... 17326614
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs 17326614
WiDr IC50 = 580.0 nM 6.24 Antiproliferative activity against human WiDr NTRneo cells after 18 hrs 17326614
WiDr IC50 = 37000.0 nM 4.43 Antiproliferative activity against human wild type WiDr NTR-ve cells after 18 hr... 17326614
EMT6 IC50 = 39000.0 nM 4.41 Antiproliferative activity against mouse wild type EMT6 NTR-ve cells after 18 hr... 17326614
V79 IC50 = 80000.0 nM 4.1 Antiproliferative activity against chinese hamster wild-type V79 NTR-ve cells af... 17326614
NON-PROTEIN TARGET IC50 = 86000.0 nM 4.07 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 6
17326614 10.1021/jm061062o WiDr 5
17326614 10.1021/jm061062o EMT6 4
17326614 10.1021/jm061062o No relevant target 3
17326614 10.1021/jm061062o NON-PROTEIN TARGET 2
17326614 10.1021/jm061062o Mus musculus 2
17326614 10.1021/jm061062o Unchecked 1

Data from ChEMBL 36 via Core Engine