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Compound Detail

CHEMBL1684495

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O=C(NOCCO)c1cc(CN2CCOC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684495
Phase Preclinical
Structure Type MOL
InChI Key XYCVVPRSQFHGMW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

551.3
MW (Da)
3.06
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17F3IN3O5
MW 551.26
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.25 6.25 560.0 1
QG-56
CHEMBL612268
 IC50 5.51 5.51 3063.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 6.0 hr Mus musculus
T1/2 6.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 560.0 nM 6.25 Cytotoxicity against human HT-29 cells after 4 days 21316218
QG-56 IC50 = 3063.0 nM 5.51 Cytotoxicity against human QG56 cells after 4 days 21316218

Literature References

PubMed DOI Target Context # Activities
21316218 10.1016/j.bmcl.2011.01.062 Unchecked 1
21316218 10.1016/j.bmcl.2011.01.062 HT-29 1
21316218 10.1016/j.bmcl.2011.01.062 QG-56 1
21316218 10.1016/j.bmcl.2011.01.062 No relevant target 1
21316218 10.1016/j.bmcl.2011.01.062 ADMET 1
21316218 10.1016/j.bmcl.2011.01.062 Liver microsomes 1

Data from ChEMBL 36 via Core Engine