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Compound Detail

CHEMBL4747905

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CCOC(=O)c1cc2c(n1Cc1cc(OC)cc(OC)c1)-c1oncc1CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747905
Phase Preclinical
Structure Type MOL
InChI Key YNGBQIFIRITUMH-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
3.87
ALogP
7
HBA
0
HBD
75.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O5
MW 396.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.78

Activity Summary

IC50 5 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SU-DHL10
CHEMBL4483268
 IC50 6.6 6.6 250.0 1
Unchecked
CHEMBL612545
 IC50 6.6 6.325 250.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SU-DHL10 IC50 = 250.0 nM 6.6 Antiproliferative activity against human SU-DHL-10 cells assessed as reduction i... 32986419
Unchecked IC50 = 250.0 nM 6.6 Antiproliferative activity against human MINO cells assessed as reduction in cel... 32986419
Unchecked IC50 = 250.0 nM 6.6 Antiproliferative activity against human VL51 cells assessed as reduction in cel... 32986419
Unchecked IC50 = 300.0 nM 6.52 Antiproliferative activity against human HBL1 cells assessed as reduction in cel... 32986419
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of bovine brain tubulin assembly preincubated for 15 mins followed by... 32986419

Literature References

PubMed DOI Target Context # Activities
32986419 10.1021/acs.jmedchem.0c01315 HeLa 32
32986419 10.1021/acs.jmedchem.0c01315 Unchecked 10
32986419 10.1021/acs.jmedchem.0c01315 PBL 2
32986419 10.1021/acs.jmedchem.0c01315 SU-DHL10 2
32986419 10.1021/acs.jmedchem.0c01315 SW-620 1
32986419 10.1021/acs.jmedchem.0c01315 SK-OV-3 1
32986419 10.1021/acs.jmedchem.0c01315 A498 1
32986419 10.1021/acs.jmedchem.0c01315 ACHN 1
32986419 10.1021/acs.jmedchem.0c01315 CAKI-1 1
32986419 10.1021/acs.jmedchem.0c01315 RXF 393 1
32986419 10.1021/acs.jmedchem.0c01315 TK-10 1
32986419 10.1021/acs.jmedchem.0c01315 SN12C 1
32986419 10.1021/acs.jmedchem.0c01315 UO-31 1
32986419 10.1021/acs.jmedchem.0c01315 PC-3 1
32986419 10.1021/acs.jmedchem.0c01315 MCF7 1
32986419 10.1021/acs.jmedchem.0c01315 DU-145 1
32986419 10.1021/acs.jmedchem.0c01315 MDA-MB-231 1
32986419 10.1021/acs.jmedchem.0c01315 Hs-578T 1
32986419 10.1021/acs.jmedchem.0c01315 BT-549 1
32986419 10.1021/acs.jmedchem.0c01315 MDA-MB-468 1

Data from ChEMBL 36 via Core Engine