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Compound Detail

CHEMBL5568819

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O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccccc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568819
Phase Preclinical
Structure Type MOL
InChI Key DHCMAHDKDGYTSC-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

393.2
MW (Da)
4.61
ALogP
5
HBA
2
HBD
97.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9BrN4O3S
MW 393.22
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.73

Activity Summary

IC50 6 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-33
CHEMBL1075409
 IC50 5.1 5.1 8000.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.725 14000.0 2
786-0
CHEMBL613102
 IC50 4.82 4.82 15000.0 1
A498
CHEMBL614516
 IC50 4.7 4.7 20000.0 1
RCC4
CHEMBL4483279
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAL-33 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human CAL-33 cells incubated for 48 hrs by XT... 38894897
Unchecked IC50 = 14000.0 nM 4.85 Antiproliferative activity against human Sunitinib-resistant 786-R cells incubat... 38894897
786-0 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human 786-0 cells incubated for 48 hrs by XTT... 38894897
A498 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human A498 cells incubated for 48 hrs by XTT ... 38894897
RCC4 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human RCC4 cells incubated for 48 hrs by XTT ... 38894897
Unchecked IC50 = 25000.0 nM 4.6 Antiproliferative activity against human Cisplatin and radiotherapy resistant CA... 38894897

Literature References

PubMed DOI Target Context # Activities
38894897 10.1021/acsmedchemlett.4c00053 Unchecked 3
38894897 10.1021/acsmedchemlett.4c00053 A498 1
38894897 10.1021/acsmedchemlett.4c00053 RCC4 1
38894897 10.1021/acsmedchemlett.4c00053 786-0 1
38894897 10.1021/acsmedchemlett.4c00053 CAL-27 1
38894897 10.1021/acsmedchemlett.4c00053 CAL-33 1

Data from ChEMBL 36 via Core Engine