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Compound Detail

CHEMBL4782849

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Cc1cc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782849
Phase Preclinical
Structure Type MOL
InChI Key XLYWXIGBRBSOBT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.13
ALogP
5
HBA
1
HBD
61.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N4O2
MW 328.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.18

Activity Summary

IC50 2 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.05 4.05 89370.0 1
MCF7
CHEMBL387
 IC50 4.04 4.04 92160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 89370.0 nM 4.05 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442
MCF7 IC50 = 92160.0 nM 4.04 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442

Literature References

PubMed DOI Target Context # Activities
33065442 10.1016/j.bmc.2020.115674 HCT-116 1
33065442 10.1016/j.bmc.2020.115674 MCF7 1
33065442 10.1016/j.bmc.2020.115674 HepG2 1
33065442 10.1016/j.bmc.2020.115674 No relevant target 1

Data from ChEMBL 36 via Core Engine