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Compound Detail

CHEMBL117847

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Nc1ccc2c(-c3ccccc3)c3ccc(N)cc3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117847
Phase Preclinical
Structure Type MOL
InChI Key WTUUMEGFSMFEKZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
4.22
ALogP
3
HBA
2
HBD
64.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N3
MW 285.35
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.28

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.92 5.92 1200.0 1
L1210
CHEMBL386
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1200.0 nM 5.92 Concentration required to inhibit the cell growth by 50 % after 96 hr A2780 leuk... 7658436
L1210 IC50 = 2000.0 nM 5.7 Concentration required to inhibit the cell growth by 50 % after 48 hr in L1210 l... 7658436

Literature References

PubMed DOI Target Context # Activities
7658436 10.1021/jm00018a009 Nucleic Acid 4
7658436 10.1021/jm00018a009 Calf thymus DNA 3
7658436 10.1021/jm00018a009 L1210 1
7658436 10.1021/jm00018a009 A2780 1

Data from ChEMBL 36 via Core Engine