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Compound Detail

CHEMBL1204221

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COc1ccc2cc3cccc(C(=O)NCCN(C)C)c3nc2c1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1204221
Phase Preclinical
Structure Type MOL
InChI Key XADNPRNQGWUNLX-UHFFFAOYSA-N
Parent Compound CHEMBL417771
Active Moiety CHEMBL417771
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.69
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23Cl2N3O2
MW 396.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.23

Activity Summary

IC50 2 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.68 6.68 210.0 1
HCT-8
CHEMBL613510
 IC50 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 210.0 nM 6.68 Inhibition murine leukemia L1210 cell growth in culture 3560161
HCT-8 IC50 = 470.0 nM 6.33 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