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Compound Detail

CHEMBL450115

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O=C1C(Br)=CC2(C=C1Br)CCNC1=C2C2=NCCc3c(Br)[nH]c(c32)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450115
Phase Preclinical
Structure Type MOL
InChI Key BLFMBWWFYPUMNR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

542.0
MW (Da)
3.69
ALogP
4
HBA
2
HBD
74.3
PSA (Ų)
0.53
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 C18H12Br3N3O2
MW 542.02
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 2.32

Activity Summary

IC50 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.11 7.11 77.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 77.0 nM 7.11 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
38291771 10.1021/acs.jnatprod.3c01113 Panel NCI-60 (60 carcinoma cell lines) 1

Data from ChEMBL 36 via Core Engine