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Compound Detail

CHEMBL5208972

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O=C(CC(CC(=O)NC1Cc2ccccc2C1)c1ccc(Cl)cc1)NCCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208972
Phase Preclinical
Structure Type MOL
InChI Key UNAKBEZDCORQHS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

454.0
MW (Da)
3.70
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32ClN3O2
MW 454.01
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 3 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.29 4.29 50890.0 1
HeLa
CHEMBL399
 IC50 4.11 4.11 77310.0 1
L02
CHEMBL4296457
 IC50 4.05 4.05 89430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 50890.0 nM 4.29 Cytotoxicity against human A549 cells assessed as cell growth inhibition 35809817
HeLa IC50 = 77310.0 nM 4.11 Cytotoxicity against human HeLa cells assessed as cell growth inhibition 35809817
L02 IC50 = 89430.0 nM 4.05 Cytotoxicity against human L02 cells assessed as cell growth inhibition 35809817

Literature References

PubMed DOI Target Context # Activities
35809817 10.1016/j.bmcl.2022.128880 Adenosylhomocysteinase 2
35809817 10.1016/j.bmcl.2022.128880 MCF7 1
35809817 10.1016/j.bmcl.2022.128880 A549 1
35809817 10.1016/j.bmcl.2022.128880 HeLa 1
35809817 10.1016/j.bmcl.2022.128880 MGC-803 1
35809817 10.1016/j.bmcl.2022.128880 L02 1

Data from ChEMBL 36 via Core Engine