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Compound Detail

CHEMBL1566416

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Cc1cc(NC(=O)CN2CCN(C)CC2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1566416
Phase Preclinical
Structure Type MOL
InChI Key JEWFWPKGFNEACM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
0.17
ALogP
5
HBA
1
HBD
61.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H18N4O2
MW 238.29
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -2.85

Activity Summary

IC50 3 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.2 4.2 63480.0 1
MCF7
CHEMBL387
 IC50 4.19 4.19 65070.0 1
HCT-116
CHEMBL394
 IC50 4.05 4.05 88160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 63480.0 nM 4.2 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442
MCF7 IC50 = 65070.0 nM 4.19 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HCT-116 IC50 = 88160.0 nM 4.05 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