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Compound Detail

CHEMBL104271

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COc1ccccc1OCCCCCC/N=C(\NC#N)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104271
Phase Preclinical
Structure Type MOL
InChI Key YJMDWQAOFBKNSW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.57
ALogP
5
HBA
2
HBD
91.6
PSA (Ų)
0.22
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N5O2
MW 367.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

IC50 3 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NSCLC
CHEMBL612554
 IC50 9.3 9.3 0.5 1
MCF7
CHEMBL387
 IC50 8.96 8.96 1.1 1
NCI-H460
CHEMBL396
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NSCLC IC50 = 0.5 nM 9.3 Evaluated in vitro for antiproliferative activity against NYH cell lines derived... -
MCF7 IC50 = 1.1 nM 8.96 Evaluated in vitro for antiproliferative activity against MCF-7 cell lines model... -
NCI-H460 IC50 = 21.0 nM 7.68 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