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Compound Detail

CHEMBL3338802

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Cc1ccc(-c2cc(C(=O)Nc3ccnc(Cl)c3)nn2-c2ccc3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338802
Phase Preclinical
Structure Type MOL
InChI Key OSQRKWSIYAVQQD-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
5.70
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18ClN5O
MW 439.91
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.80

Activity Summary

IC50 3 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.96 5.88 1100.0 2
MCF7
CHEMBL387
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 25247770
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay 25247770
MCF7 IC50 = 3300.0 nM 5.48 Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay 25247770

Literature References

PubMed DOI Target Context # Activities
25247770 10.1016/j.ejmech.2014.09.056 NON-PROTEIN TARGET 12
25247770 10.1016/j.ejmech.2014.09.056 Mitogen-activated protein kinase kinase kinase 11 1
25247770 10.1016/j.ejmech.2014.09.056 Serine/threonine-protein kinase PINK1, mitochondrial 1
25247770 10.1016/j.ejmech.2014.09.056 Homeodomain-interacting protein kinase 2 1
25247770 10.1016/j.ejmech.2014.09.056 Homeodomain-interacting protein kinase 3 1
25247770 10.1016/j.ejmech.2014.09.056 Dual specificity protein kinase CLK2 1
25247770 10.1016/j.ejmech.2014.09.056 Serine/threonine-protein kinase PAK 2 1
25247770 10.1016/j.ejmech.2014.09.056 Serine/threonine-protein kinase PAK 4 1
25247770 10.1016/j.ejmech.2014.09.056 Serine/threonine-protein kinase PAK 5 1
25247770 10.1016/j.ejmech.2014.09.056 Serine/threonine-protein kinase 3 1
25247770 10.1016/j.ejmech.2014.09.056 Serine/threonine-protein kinase PAK 6 1
25247770 10.1016/j.ejmech.2014.09.056 Dual specificity testis-specific protein kinase 1 1
25247770 10.1016/j.ejmech.2014.09.056 Mitogen-activated protein kinase kinase kinase 9 1
25247770 10.1016/j.ejmech.2014.09.056 Mitogen-activated protein kinase kinase kinase 1 1
25247770 10.1016/j.ejmech.2014.09.056 Misshapen-like kinase 1 1
25247770 10.1016/j.ejmech.2014.09.056 Mitogen-activated protein kinase kinase kinase kinase 5 1
25247770 10.1016/j.ejmech.2014.09.056 Mitogen-activated protein kinase kinase kinase kinase 3 1
25247770 10.1016/j.ejmech.2014.09.056 Mitogen-activated protein kinase kinase kinase kinase 2 1
25247770 10.1016/j.ejmech.2014.09.056 Serine/threonine-protein kinase 26 1
25247770 10.1016/j.ejmech.2014.09.056 Serine/threonine-protein kinase 24 1

Data from ChEMBL 36 via Core Engine