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Compound Detail

CHEMBL4777234

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

Basic Information

ChEMBL ID CHEMBL4777234
Phase Preclinical
Structure Type MOL
InChI Key AFPYSRQAKCHWKH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
0.56
ALogP
5
HBA
1
HBD
61.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H20N4O2
MW 252.32
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -2.57

Activity Summary

IC50 3 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.36 4.36 44160.0 1
HepG2
CHEMBL395
 IC50 4.25 4.25 56720.0 1
HCT-116
CHEMBL394
 IC50 4.12 4.12 75810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 44160.0 nM 4.36 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HepG2 IC50 = 56720.0 nM 4.25 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442
HCT-116 IC50 = 75810.0 nM 4.12 Antitumor activity against human HCT-116 cells assessed as inhibition of cell vi... 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