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Compound Detail

CHEMBL1204226

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Cc1ccc2nc3c(C(=O)NCCN(C)C)cccc3cc2c1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1204226
Phase Preclinical
Structure Type MOL
InChI Key RBZCKXHWJXTZSJ-UHFFFAOYSA-N
Parent Compound CHEMBL57048
Active Moiety CHEMBL57048
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
2.99
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.75
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 C19H23Cl2N3O
MW 380.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.38

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.7 6.7 200.0 1
HCT-8
CHEMBL613510
 IC50 5.91 5.91 1240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 200.0 nM 6.7 Inhibition murine leukemia L1210 cell growth in culture 3560161
HCT-8 IC50 = 1240.0 nM 5.91 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