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Compound Detail

CHEMBL2381886

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O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381886
Phase Preclinical
Structure Type MOL
InChI Key MIXUEUNADUAQNY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

523.2
MW (Da)
3.56
ALogP
4
HBA
2
HBD
60.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17Br2N5OS
MW 523.25
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.45

Activity Summary

IC50 3 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.21 5.21 6110.0 1
HCT-116
CHEMBL394
 IC50 5.2 5.2 6320.0 1
MCF7
CHEMBL387
 IC50 4.94 4.94 11550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 6110.0 nM 5.21 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 23602441
HCT-116 IC50 = 6320.0 nM 5.2 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23602441
MCF7 IC50 = 11550.0 nM 4.94 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23602441

Literature References

PubMed DOI Target Context # Activities
23602441 10.1016/j.bmcl.2013.03.099 HCT-116 1
23602441 10.1016/j.bmcl.2013.03.099 MCF7 1
23602441 10.1016/j.bmcl.2013.03.099 A549 1

Data from ChEMBL 36 via Core Engine