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Compound Detail

CHEMBL1824076

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COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(C(C)(C)C)cc4)c3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1824076
Phase Preclinical
Structure Type MOL
InChI Key BWKRBEKNGFHQLO-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
6.38
ALogP
6
HBA
2
HBD
94.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N4O4
MW 472.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.29

Activity Summary

Kd 4 meas. best 7.02
IC50 3 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 Kd 7.02 6.72 96.0 3
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 6.54 6.54 290.0 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 Kd 6.43 6.43 375.0 1
A-375
CHEMBL613859
 IC50 5.46 5.46 3492.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 15.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf Kd = 96.0 nM 7.02 Binding affinity to BRAF V600E mutant 21807507
Serine/threonine-protein kinase B-raf Kd = 96.0 nM 7.02 Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition ... 22168626
Serine/threonine-protein kinase B-raf IC50 = 290.0 nM 6.54 Inhibition of BRAF V600E mutant-dependent MEK phosphorylation in A375 cells 21807507
Serine/threonine-protein kinase B-raf IC50 = 290.0 nM 6.54 Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells... 22168626
RAF proto-oncogene serine/threonine-protein kinase Kd = 375.0 nM 6.43 Competition Binding Assay: Competition binding assays used herein were developed... -
Serine/threonine-protein kinase B-raf Kd = 750.0 nM 6.12 Competition Binding Assay: Competition binding assays used herein were developed... -
A-375 IC50 = 3492.0 nM 5.46 Cytotoxicity against human A375 cells expressing BRAF V600E mutant after 72 hrs ... 22168626

Literature References

PubMed DOI Target Context # Activities
21807507 10.1016/j.bmcl.2011.07.019 Serine/threonine-protein kinase B-raf 2
22168626 10.1021/jm2009925 Serine/threonine-protein kinase B-raf 2
21807507 10.1016/j.bmcl.2011.07.019 Rattus norvegicus 1
22168626 10.1021/jm2009925 A-375 1

Data from ChEMBL 36 via Core Engine