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Compound Detail

CHEMBL1808759

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c1ccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1808759
Phase Preclinical
Structure Type MOL
InChI Key DMCDUELFWCRWHE-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
6.12
ALogP
3
HBA
2
HBD
49.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19N3O
MW 365.44
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -0.53

Activity Summary

IC50 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.52 7.26 30.0 3
Raji
CHEMBL614628
 IC50 7.51 7.51 31.0 1
A2780S
CHEMBL4296398
 IC50 7.35 7.35 45.0 1
MCF7
CHEMBL387
 IC50 7.31 7.31 49.0 1
HeLa
CHEMBL399
 IC50 7.29 7.29 51.0 1
NCI-H460
CHEMBL396
 IC50 7.21 7.21 62.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Cytotoxicity against mouse Sarcoma 180 cells after 24 to 72 hrs by MTT assay 22520257
Raji IC50 = 31.0 nM 7.51 Antiproliferative activity against human Raji cells assessed as reduction in cel... 35084853
A2780S IC50 = 45.0 nM 7.35 Antiproliferative activity against human A2780S cells assessed as reduction in c... 35084853
MCF7 IC50 = 49.0 nM 7.31 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 35084853
HeLa IC50 = 51.0 nM 7.29 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 35084853
NCI-H460 IC50 = 62.0 nM 7.21 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 35084853
NON-PROTEIN TARGET IC50 = 74.0 nM 7.13 Cytotoxicity against human HeLaS3 cells after 24 to 72 hrs by MTT assay 21752645
NON-PROTEIN TARGET IC50 = 74.0 nM 7.13 Cytotoxicity against human HeLaS3 cells after 24 to 72 hrs by MTT assay 22520257

Literature References

PubMed DOI Target Context # Activities
21752645 10.1016/j.bmcl.2011.06.061 Molecular identity unknown 16
35762925 10.1021/acs.jmedchem.2c00379 Unchecked 16
35762925 10.1021/acs.jmedchem.2c00379 Tubulin beta 16
35762925 10.1021/acs.jmedchem.2c00379 Tubulin alpha 11
35762925 10.1021/acs.jmedchem.2c00379 HeLa 8
35762925 10.1021/acs.jmedchem.2c00379 Tubulin 7
35762925 10.1021/acs.jmedchem.2c00379 HCT-116 5
21752645 10.1016/j.bmcl.2011.06.061 HeLa S3 4
21752645 10.1016/j.bmcl.2011.06.061 Unchecked 2
22520257 10.1016/j.bmcl.2012.03.077 NON-PROTEIN TARGET 2
35762925 10.1021/acs.jmedchem.2c00379 NCI-H460 2
35762925 10.1021/acs.jmedchem.2c00379 Albumin 1
21752645 10.1016/j.bmcl.2011.06.061 NON-PROTEIN TARGET 1
35084853 10.1021/acs.jmedchem.1c02159 A2780S 1
35084853 10.1021/acs.jmedchem.1c02159 NCI-H460 1
35084853 10.1021/acs.jmedchem.1c02159 Raji 1
35084853 10.1021/acs.jmedchem.1c02159 HeLa 1
35084853 10.1021/acs.jmedchem.1c02159 MCF7 1

Data from ChEMBL 36 via Core Engine