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Compound Detail

CHEMBL464377

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O=C1C2=C(C3=NCCc4c(Br)[nH]c1c43)C1(C=C(Br)C(O)C(Br)=C1)CCN2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464377
Phase Preclinical
Structure Type MOL
InChI Key DMJPLPYTMWVIGK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

544.0
MW (Da)
3.48
ALogP
4
HBA
3
HBD
77.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H14Br3N3O2
MW 544.04
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 2.56

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.19 6.19 645.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 645.0 nM 6.19 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 15332840

Literature References

PubMed DOI Target Context # Activities
15332840 10.1021/np034084b HCT-116 1

Data from ChEMBL 36 via Core Engine