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Compound Detail

CHEMBL1203701

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CNCCNC(=O)c1cccc2cc3ccccc3nc12.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1203701
Phase Preclinical
Structure Type MOL
InChI Key CNLHAQWPOLUYJC-UHFFFAOYSA-N
Parent Compound CHEMBL159150
Active Moiety CHEMBL159150
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
2.34
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.57
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 C17H19Cl2N3O
MW 352.27
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.62 6.62 240.0 1
HCT-8
CHEMBL613510
 IC50 6.21 6.21 620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 240.0 nM 6.62 Inhibition murine leukemia L1210 cell growth in culture 3560161
HCT-8 IC50 = 620.0 nM 6.21 Inhibition of human colon tumor (HCT-8) cell growth in culture 3560161

Literature References

PubMed DOI Target Context # Activities
3560161 10.1021/jm00387a014 No relevant target 2
3560161 10.1021/jm00387a014 Nucleic Acid 2
3560161 10.1021/jm00387a014 L1210 1
3560161 10.1021/jm00387a014 HCT-8 1
3560161 10.1021/jm00387a014 P388 1
3560161 10.1021/jm00387a014 Lewis lung carcinoma cell line 1
3560161 10.1021/jm00387a014 Unchecked 1

Data from ChEMBL 36 via Core Engine