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Compound Detail

CHEMBL4281790

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O=C(NCCc1ccc(O)cc1)NC(=O)c1ccc(COc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281790
Phase Preclinical
Structure Type MOL
InChI Key XFFCBZDHYKOZDC-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.65
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O4
MW 390.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.85

Activity Summary

EC50 5 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1155
CHEMBL2366073
 EC50 8.15 6.3875 7.0 4
NCI-H2122
CHEMBL1075533
 EC50 7.96 7.96 11.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1155 EC50 = 7.0 nM 8.15 Cytotoxicity against human NCI-H1155 cells expressing pLVX empty vector incubate... 29869888
NCI-H2122 EC50 = 11.0 nM 7.96 Cytotoxicity against human NCI-H2122 cells incubated for 4 days 29869888
NCI-H1155 EC50 = 51.0 nM 7.29 Cytotoxicity against human NCI-H1155 cells expressing CYP4F11 incubated for 4 da... 29869888
NCI-H1155 EC50 = 6400.0 nM 5.19 Cytotoxicity against human NCI-H1155 cells expressing CYP4F11 incubated for 4 da... 29869888
NCI-H1155 EC50 = 12000.0 nM 4.92 Cytotoxicity against human NCI-H1155 cells incubated for 4 days in presence of s... 29869888

Literature References

PubMed DOI Target Context # Activities
29869888 10.1021/acs.jmedchem.8b00052 NCI-H1155 4
29869888 10.1021/acs.jmedchem.8b00052 Acyl-CoA desaturase 1 1
29869888 10.1021/acs.jmedchem.8b00052 ADMET 1
29869888 10.1021/acs.jmedchem.8b00052 NCI-H2122 1

Data from ChEMBL 36 via Core Engine