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Compound Detail

CHEMBL307755

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CN(C)CCN1C(=O)c2cccc3nc(-c4ccccc4)cc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307755
Phase Preclinical
Structure Type MOL
InChI Key NKFQRQORUJTDLS-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
3.06
ALogP
4
HBA
0
HBD
53.5
PSA (Ų)
0.68
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 C21H19N3O2
MW 345.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.08

Activity Summary

IC50 4 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.47 5.47 3370.0 1
HT-29
CHEMBL384
 IC50 4.93 4.93 11700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 3370.0 nM 5.47 Growth inhibitory concentration against human cervical carcinoma (HeLa) cell lin... 15084122
HT-29 IC50 = 11700.0 nM 4.93 Growth inhibitory concentration against human colon adenocarcinoma cell line (HT... 15084122
HT-29 IC50 = 11748.98 nM 4.93 Negative logarithm of growth inhibitory concentration (IC50) against human colon... 15084122

Literature References

PubMed DOI Target Context # Activities
15084122 10.1021/jm0310784 HT-29 2
15084122 10.1021/jm0310784 HeLa 2
15084122 10.1021/jm0310784 PC-3 2

Data from ChEMBL 36 via Core Engine