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Compound Detail

CHEMBL3799746

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CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)sc3c2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799746
Phase Preclinical
Structure Type MOL
InChI Key IOTROVDBTOGLFR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

521.9
MW (Da)
6.16
ALogP
6
HBA
3
HBD
105.2
PSA (Ų)
0.29
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 C22H15ClF3N5O3S
MW 521.91
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.08

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 6.96 6.96 111.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 6.88 6.88 131.0 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 = 111.0 nM 6.96 Inhibition of human C-RAF measured after 40 mins by scintillation counting 27017549
Serine/threonine-protein kinase B-raf IC50 = 131.0 nM 6.88 Inhibition of BRAF V600E mutant (unknown origin) measured after 40 mins by scint... 27017549

Literature References

PubMed DOI Target Context # Activities
27017549 10.1016/j.ejmech.2016.02.039 NON-PROTEIN TARGET 266
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