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Compound Detail

CHEMBL159135

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CN(C)CCNC(=O)c1cccc2c(N)c3cccc(N)c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159135
Phase Preclinical
Structure Type MOL
InChI Key FQXXQHBOOLYFAC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
1.84
ALogP
5
HBA
3
HBD
97.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O
MW 323.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.75 7.75 18.0 1
HCT-8
CHEMBL613510
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 18.0 nM 7.75 In vitro inhibition of Murine leukemia (L1210) cell growth. 3560160
HCT-8 IC50 = 120.0 nM 6.92 In vitro inhibitory activity was determined against Human colon tumor (HCT-8) ce... 3560160

Literature References

PubMed DOI Target Context # Activities
3560160 10.1021/jm00387a013 Mus musculus 4
3560160 10.1021/jm00387a013 No relevant target 2
3560160 10.1021/jm00387a013 Calf thymus DNA 2
3560160 10.1021/jm00387a013 L1210 1
3560160 10.1021/jm00387a013 HCT-8 1
3560160 10.1021/jm00387a013 Unchecked 1

Data from ChEMBL 36 via Core Engine