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Compound Detail

CHEMBL104607

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N#CN/C(=N\CCCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104607
Phase Preclinical
Structure Type MOL
InChI Key CLXQZIHRPALTQQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
4.99
ALogP
4
HBA
2
HBD
82.3
PSA (Ų)
0.18
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26ClN5O
MW 399.93
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.01

Activity Summary

IC50 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NSCLC
CHEMBL612554
 IC50 7.82 7.82 15.0 1
MCF7
CHEMBL387
 IC50 7.27 7.27 54.0 1
NCI-H460
CHEMBL396
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NSCLC IC50 = 15.0 nM 7.82 Evaluated in vitro for antiproliferative activity against NYH cell lines derived... -
MCF7 IC50 = 54.0 nM 7.27 Evaluated in vitro for antiproliferative activity against MCF-7 cell lines model... -
NCI-H460 IC50 = 480.0 nM 6.32 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