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Compound Detail

CHEMBL3415553

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CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415553
Phase Preclinical
Structure Type MOL
InChI Key WCJKXQIGIZQRIB-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

489.9
MW (Da)
5.54
ALogP
4
HBA
2
HBD
91.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClF2N3O3S
MW 489.93
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.31

Activity Summary

IC50 6 meas. best 7.51
Kd 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.51 7.255 31.0 2
Serine/threonine-protein kinase B-raf
CHEMBL5145
 Kd 7.21 7.05 62.0 2
A-375
CHEMBL613859
 IC50 6.86 6.86 139.0 1
MeWo
CHEMBL613300
 IC50 6.55 6.55 283.0 1
A2058
CHEMBL613503
 IC50 6.37 6.37 425.0 1
IPC-298
CHEMBL1075480
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 31.0 nM 7.51 Inhibition of B-Raf V600E mutant (unknown origin) assessed as inhibition of phos... 25611072
Serine/threonine-protein kinase B-raf Kd = 62.0 nM 7.21 Binding affinity to wild type B-Raf (unknown origin) 25611072
Serine/threonine-protein kinase B-raf IC50 = 100.0 nM 7.0 Inhibition of wild type B-Raf (unknown origin) assessed as inhibition of phospho... 25611072
Serine/threonine-protein kinase B-raf Kd = 130.0 nM 6.89 Binding affinity to B-Raf V600E mutant (unknown origin) 25611072
A-375 IC50 = 139.0 nM 6.86 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 33309473
MeWo IC50 = 283.0 nM 6.55 Antiproliferative activity against human MeWo cells assessed as reduction in cel... 33309473
A2058 IC50 = 425.0 nM 6.37 Antiproliferative activity against human A2058 cells assessed as reduction in ce... 33309473
IPC-298 IC50 = 13000.0 nM 4.89 Antiproliferative activity against human IPC-298 cells assessed as reduction in ... 33309473

Literature References

PubMed DOI Target Context # Activities
25611072 10.1021/jm501667n Serine/threonine-protein kinase B-raf 27
25611072 10.1021/jm501667n A-375 1
25611072 10.1021/jm501667n NON-PROTEIN TARGET 1
33309473 10.1016/j.ejmech.2020.113031 A-375 1
33309473 10.1016/j.ejmech.2020.113031 MeWo 1
33309473 10.1016/j.ejmech.2020.113031 A2058 1
33309473 10.1016/j.ejmech.2020.113031 IPC-298 1

Data from ChEMBL 36 via Core Engine