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Compound Detail

CHEMBL104830

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N#CN/C(=N\CCCCCCOc1ccccc1)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104830
Phase Preclinical
Structure Type MOL
InChI Key XNOOQPJSBHPFHC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.56
ALogP
4
HBA
2
HBD
82.3
PSA (Ų)
0.24
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N5O
MW 337.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NSCLC
CHEMBL612554
 IC50 8.31 8.31 4.9 1
MCF7
CHEMBL387
 IC50 7.52 7.52 30.0 1
NCI-H460
CHEMBL396
 IC50 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NSCLC IC50 = 4.9 nM 8.31 Evaluated in vitro for antiproliferative activity against NYH cell lines derived... -
MCF7 IC50 = 30.0 nM 7.52 Evaluated in vitro for antiproliferative activity against MCF-7 cell lines model... -
NCI-H460 IC50 = 52.0 nM 7.28 Evaluated in vitro for antiproliferative activity against NIC-H460 cell lines de... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10152-4 NSCLC 1
- 10.1016/S0960-894X(97)10152-4 MCF7 1
- 10.1016/S0960-894X(97)10152-4 NCI-H460 1

Data from ChEMBL 36 via Core Engine