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Compound Detail

CHEMBL3799621

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CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799621
Phase Preclinical
Structure Type MOL
InChI Key OEUFEFKBLXBIRS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

540.5
MW (Da)
6.13
ALogP
6
HBA
2
HBD
93.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14F6N4O3S
MW 540.45
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.61

Activity Summary

IC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 6.16 6.16 695.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 5.37 5.37 4300.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.32 4.32 48380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 695.0 nM 6.16 Inhibition of human C-RAF measured after 40 mins by scintillation counting 27017549
Serine/threonine-protein kinase B-raf IC50 = 4300.0 nM 5.37 Inhibition of BRAF V600E mutant (unknown origin) measured after 40 mins by scint... 27017549
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 48380.0 nM 4.32 Inhibition of human ERG assessed as reduction in channel current by automated pa... 27017549

Literature References

PubMed DOI Target Context # Activities
27017549 10.1016/j.ejmech.2016.02.039 NON-PROTEIN TARGET 268
27017549 10.1016/j.ejmech.2016.02.039 NCI-H522 8
27017549 10.1016/j.ejmech.2016.02.039 SK-MEL-5 8
27017549 10.1016/j.ejmech.2016.02.039 SK-MEL-28 8
27017549 10.1016/j.ejmech.2016.02.039 SK-MEL-2 8
27017549 10.1016/j.ejmech.2016.02.039 MDA-MB-435 8
27017549 10.1016/j.ejmech.2016.02.039 M14 8
27017549 10.1016/j.ejmech.2016.02.039 Malme-3M 8
27017549 10.1016/j.ejmech.2016.02.039 U-251 8
27017549 10.1016/j.ejmech.2016.02.039 KM12 8
27017549 10.1016/j.ejmech.2016.02.039 HT-29 8
27017549 10.1016/j.ejmech.2016.02.039 CCRF-CEM 8
27017549 10.1016/j.ejmech.2016.02.039 NCI-H460 8
27017549 10.1016/j.ejmech.2016.02.039 NCI-H322M 8
27017549 10.1016/j.ejmech.2016.02.039 NCI-H23 8
27017549 10.1016/j.ejmech.2016.02.039 NCI-H226 8
27017549 10.1016/j.ejmech.2016.02.039 EKVX 8
27017549 10.1016/j.ejmech.2016.02.039 A549 8
27017549 10.1016/j.ejmech.2016.02.039 SR 8
27017549 10.1016/j.ejmech.2016.02.039 K562 8

Data from ChEMBL 36 via Core Engine