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Compound Detail

CHEMBL4176275

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COc1c(Br)c2c(c(OC)c1OC)-c1cc3cc(CO)n(C)c3cc1[C@@H](NC(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176275
Phase Preclinical
Structure Type MOL
InChI Key RLUIGZMLIIHDDX-SFHVURJKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

503.4
MW (Da)
4.25
ALogP
6
HBA
2
HBD
82.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27BrN2O5
MW 503.39
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.46

Activity Summary

IC50 2 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO357
CHEMBL614778
 IC50 9.52 9.52 0.3 1
HEK293
CHEMBL614818
 IC50 8.19 8.19 6.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO357 IC50 = 0.3 nM 9.52 Cytotoxic activity in human Colo-357 cells assessed as reduction in cell viabili... 29028531
HEK293 IC50 = 6.4 nM 8.19 Cytotoxic activity in HEK293 cells assessed as reduction in cell viability incub... 29028531

Literature References

PubMed DOI Target Context # Activities
29028531 10.1016/j.ejmech.2017.09.055 COLO357 7
29028531 10.1016/j.ejmech.2017.09.055 ADMET 6
29028531 10.1016/j.ejmech.2017.09.055 HEK293 2
29028531 10.1016/j.ejmech.2017.09.055 Unchecked 2
29028531 10.1016/j.ejmech.2017.09.055 MIA PaCa-2 1
29028531 10.1016/j.ejmech.2017.09.055 HT-29 1
29028531 10.1016/j.ejmech.2017.09.055 PANC-1 1

Data from ChEMBL 36 via Core Engine