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Compound Detail

CHEMBL2335864

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COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335864
Phase Preclinical
Structure Type MOL
InChI Key NXVFABZXYFFUBF-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
3.81
ALogP
6
HBA
2
HBD
89.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5O2
MW 399.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.35

Activity Summary

IC50 6 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.11 6.82 77.0 5
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 5.23 5.23 5840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 77.0 nM 7.11 Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expresse... 23398453
Serine/threonine-protein kinase B-raf IC50 = 77.0 nM 7.11 Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as su... 30108894
Serine/threonine-protein kinase B-raf IC50 = 77.62 nM 7.11 Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as su... 30108894
Serine/threonine-protein kinase B-raf IC50 = 190.0 nM 6.72 Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells... 23398453
Serine/threonine-protein kinase B-raf IC50 = 890.0 nM 6.05 Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expresse... 23398453
RAF proto-oncogene serine/threonine-protein kinase IC50 = 5840.0 nM 5.23 Inhibition of wild type CRAF (unknown origin) using biotinylated MEK as substrat... 23398453

Literature References

PubMed DOI Target Context # Activities
23398453 10.1021/jm301658d Serine/threonine-protein kinase B-raf 5
30108894 10.1039/C7MD00229G Serine/threonine-protein kinase B-raf 3
23398453 10.1021/jm301658d Plasma 1
23398453 10.1021/jm301658d No relevant target 1
23398453 10.1021/jm301658d HT-29 1
23398453 10.1021/jm301658d A2058 1
23398453 10.1021/jm301658d SK-MEL-28 1
23398453 10.1021/jm301658d SK-MEL-24 1
23398453 10.1021/jm301658d Malme-3M 1
23398453 10.1021/jm301658d SK-MEL3 1
23398453 10.1021/jm301658d A-375 1
23398453 10.1021/jm301658d COLO 205 1
23398453 10.1021/jm301658d RAF proto-oncogene serine/threonine-protein kinase 1
- 10.6019/CHEMBL3301361 ADMET 1

Data from ChEMBL 36 via Core Engine