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Compound Detail

CHEMBL3250290

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C/C(=N\NC(=S)Nc1ccccc1Br)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3250290
Phase Preclinical
Structure Type MOL
InChI Key GJKNPWRVFOSRKR-VCHYOVAHSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

349.3
MW (Da)
3.55
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13BrN4S
MW 349.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.17

Activity Summary

IC50 8 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 7.55 7.55 28.0 1
GES1
CHEMBL4296415
 IC50 7.25 7.25 56.0 1
BGC-823
CHEMBL614526
 IC50 6.5 6.5 318.0 1
A549
CHEMBL392
 IC50 6.46 6.46 346.0 1
SGC-7901
CHEMBL614909
 IC50 6.39 6.39 409.0 1
HGC-27
CHEMBL1075463
 IC50 6.18 6.18 654.0 1
EC9706
CHEMBL4296412
 IC50 6.15 6.15 704.0 1
MCF7
CHEMBL387
 IC50 5.11 5.11 7777.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 28.0 nM 7.55 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 32438199
GES1 IC50 = 56.0 nM 7.25 Cytotoxicity against human GES1 cells assessed as reduction in cell viability in... 32438199
BGC-823 IC50 = 318.0 nM 6.5 Antiproliferative activity against human BGC-823 cells assessed as reduction in ... 32438199
A549 IC50 = 346.0 nM 6.46 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32438199
SGC-7901 IC50 = 409.0 nM 6.39 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 32438199
HGC-27 IC50 = 654.0 nM 6.18 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 32438199
EC9706 IC50 = 704.0 nM 6.15 Antiproliferative activity against human EC9706 cells assessed as reduction in c... 32438199
MCF7 IC50 = 7777.0 nM 5.11 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 32438199

Literature References

PubMed DOI Target Context # Activities
376848 10.1021/jm00193a020 Plasmodium berghei 3
32438199 10.1016/j.ejmech.2020.112349 MGC-803 1
32438199 10.1016/j.ejmech.2020.112349 GES1 1
32438199 10.1016/j.ejmech.2020.112349 Unchecked 1
32438199 10.1016/j.ejmech.2020.112349 HGC-27 1
32438199 10.1016/j.ejmech.2020.112349 SGC-7901 1
32438199 10.1016/j.ejmech.2020.112349 BGC-823 1
32438199 10.1016/j.ejmech.2020.112349 EC9706 1
32438199 10.1016/j.ejmech.2020.112349 A549 1
32438199 10.1016/j.ejmech.2020.112349 MCF7 1

Data from ChEMBL 36 via Core Engine