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Compound Detail

CHEMBL4786618

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Cc1ccc(CCC2CCc3nc(N)nc(N)c3N2C=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786618
Phase Preclinical
Structure Type MOL
InChI Key XCFBEYLTSIXQFF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
1.86
ALogP
5
HBA
2
HBD
98.1
PSA (Ų)
0.84
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 C17H21N5O
MW 311.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.16

Activity Summary

IC50 2 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.61 4.61 24700.0 1
A549
CHEMBL392
 IC50 4.13 4.13 74600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 24700.0 nM 4.61 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 32058237
A549 IC50 = 74600.0 nM 4.13 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32058237

Literature References

PubMed DOI Target Context # Activities
32058237 10.1016/j.ejmech.2020.112113 NCI-H1299 1
32058237 10.1016/j.ejmech.2020.112113 A549 1
32058237 10.1016/j.ejmech.2020.112113 HL-60 1
32058237 10.1016/j.ejmech.2020.112113 HeLa 1
32058237 10.1016/j.ejmech.2020.112113 HT-29 1
32058237 10.1016/j.ejmech.2020.112113 Methionine synthase 1

Data from ChEMBL 36 via Core Engine