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Compound Detail

CHEMBL2420525

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COc1cc(O)cc(-c2cc(=O)c3cc(N4CCCC4)ccc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2420525
Phase Preclinical
Structure Type MOL
InChI Key JXZMKFVREPXPRP-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.51
ALogP
4
HBA
2
HBD
65.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O3
MW 336.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.18

Activity Summary

IC50 4 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H522
CHEMBL614387
 IC50 7.37 7.37 42.3 1
HL-60
CHEMBL383
 IC50 7.0 7.0 100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 6.3 500.0 1
NCI-H460
CHEMBL396
 IC50 5.67 5.67 2120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H522 IC50 = 42.3 nM 7.37 Cytotoxicity against human NCI-H522 cells after 48 hrs by MTT assay 23916255
HL-60 IC50 = 100.0 nM 7.0 Cytotoxicity against human HL60 cells after 48 hrs 23916255
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Cytotoxicity against human Hep3B cells after 48 hrs 23916255
NCI-H460 IC50 = 2120.0 nM 5.67 Cytotoxicity against human NCI-H460 cells after 48 hrs 23916255

Literature References

PubMed DOI Target Context # Activities
23916255 10.1016/j.bmcl.2013.06.083 NON-PROTEIN TARGET 9
23916255 10.1016/j.bmcl.2013.06.083 NCI-H522 4
23916255 10.1016/j.bmcl.2013.06.083 NCI-H460 4
23916255 10.1016/j.bmcl.2013.06.083 SK-OV-3 3
23916255 10.1016/j.bmcl.2013.06.083 Tubulin 3
23916255 10.1016/j.bmcl.2013.06.083 786-0 3
23916255 10.1016/j.bmcl.2013.06.083 A498 3
23916255 10.1016/j.bmcl.2013.06.083 ACHN 3
23916255 10.1016/j.bmcl.2013.06.083 CAKI-1 3
23916255 10.1016/j.bmcl.2013.06.083 RXF 393 3
23916255 10.1016/j.bmcl.2013.06.083 SN12C 3
23916255 10.1016/j.bmcl.2013.06.083 UO-31 3
23916255 10.1016/j.bmcl.2013.06.083 PC-3 3
23916255 10.1016/j.bmcl.2013.06.083 DU-145 3
23916255 10.1016/j.bmcl.2013.06.083 MCF7 3
23916255 10.1016/j.bmcl.2013.06.083 MDA-MB-231 3
23916255 10.1016/j.bmcl.2013.06.083 BT-549 3
23916255 10.1016/j.bmcl.2013.06.083 T47D 3
23916255 10.1016/j.bmcl.2013.06.083 MDA-MB-468 3
23916255 10.1016/j.bmcl.2013.06.083 OVCAR-8 3

Data from ChEMBL 36 via Core Engine