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Compound Detail

CHEMBL4539177

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O=C(Nc1ccc(CO)cc1)c1[nH]c2ccc(Cl)cc2c1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539177
Phase Preclinical
Structure Type MOL
InChI Key FHIRYPMBXVLHTD-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.9
MW (Da)
5.16
ALogP
2
HBA
3
HBD
65.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClN2O2
MW 390.87
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.81

Activity Summary

IC50 11 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 7.0 6.05 100.0 3
DLD-1
CHEMBL614285
 IC50 7.0 5.83 100.0 3
SW-620
CHEMBL612262
 IC50 6.3 5.525 500.0 2
Na(+)/H(+) exchange regulatory cofactor NHE-RF1
CHEMBL4523125
 IC50 5.1 4.7567 8000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 100.0 nM 7.0 Growth inhibition of human DLD1 cells without NHERF1 expression incubated for 72... 30996786
SW480 IC50 = 100.0 nM 7.0 Growth inhibition of human SW480 cells expressing NHERF1 incubated for 72 hrs in... 30996786
DLD-1 IC50 = 500.0 nM 6.3 Growth inhibition of human DLD1 cells without NHERF1 expression incubated for 72... 30996786
SW-620 IC50 = 500.0 nM 6.3 Growth inhibition of human SW620 cells expressing NHERF1 incubated for 72 hrs in... 30996786
SW480 IC50 = 900.0 nM 6.05 Growth inhibition of human SW480 cells expressing NHERF1 incubated for 72 hrs in... 30996786
Na(+)/H(+) exchange regulatory cofactor NHE-RF1 IC50 = 8000.0 nM 5.1 Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible... 30996786
SW480 IC50 = 8000.0 nM 5.1 Growth inhibition of human SW480 cells expressing NHERF1 incubated for 72 hrs by... 30996786
Na(+)/H(+) exchange regulatory cofactor NHE-RF1 IC50 = 13000.0 nM 4.89 Inhibition of NHERF1 in human SW620 cells expressing NHERF1 assessed as inhibiti... 30996786
SW-620 IC50 = 18000.0 nM 4.75 Growth inhibition of human SW620 cells expressing NHERF1 incubated for 72 hrs in... 30996786
Na(+)/H(+) exchange regulatory cofactor NHE-RF1 IC50 = 52000.0 nM 4.28 Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible... 30996786
DLD-1 IC50 = 65000.0 nM 4.19 Growth inhibition of human DLD1 cells without NHERF1 expression incubated for 72... 30996786

Literature References

PubMed DOI Target Context # Activities
30996786 10.1021/acsmedchemlett.8b00532 DLD-1 3
30996786 10.1021/acsmedchemlett.8b00532 Na(+)/H(+) exchange regulatory cofactor NHE-RF1 3
30996786 10.1021/acsmedchemlett.8b00532 SW480 3
30996786 10.1021/acsmedchemlett.8b00532 SW-620 2

Data from ChEMBL 36 via Core Engine