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Compound Detail

CHEMBL4438236

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Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438236
Phase Preclinical
Structure Type MOL
InChI Key JLJLHDXHENENSD-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

513.9
MW (Da)
5.86
ALogP
4
HBA
3
HBD
99.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19ClF3N5O2
MW 513.91
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.54

Activity Summary

IC50 10 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.57 8.57 2.7 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.46 8.245 3.5 2
Serine/threonine-protein kinase A-Raf
CHEMBL1169596
 IC50 8.07 8.07 8.6 1
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1
MV4-11
CHEMBL613835
 IC50 5.5 5.5 3200.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.48 5.48 3300.0 1
HepG2
CHEMBL395
 IC50 5.39 5.39 4100.0 1
A-375
CHEMBL613859
 IC50 5.07 5.07 8600.0 1
HT-29
CHEMBL384
 IC50 5.04 5.04 9200.0 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 = 2.7 nM 8.57 Inhibition of cRAF (unknown origin) 30529543
Serine/threonine-protein kinase B-raf IC50 = 3.5 nM 8.46 Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using hum... 30529543
Serine/threonine-protein kinase A-Raf IC50 = 8.6 nM 8.07 Inhibition of ARaf (unknown origin) 30529543
Serine/threonine-protein kinase B-raf IC50 = 9.4 nM 8.03 Inhibition of BRAF (unknown origin) 30529543
Unchecked IC50 = 3000.0 nM 5.52 Antiproliferative activity against human SW579 cells after 72 hrs by Cell-Titer ... 30529543
MV4-11 IC50 = 3200.0 nM 5.5 Antiproliferative activity against human MV4-11 cells after 72 hrs by Cell-Titer... 30529543
SK-MEL-2 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by Cell-Tit... 30529543
HepG2 IC50 = 4100.0 nM 5.39 Antiproliferative activity against human HepG2 cells after 72 hrs by Cell-Titer ... 30529543
A-375 IC50 = 8600.0 nM 5.07 Antiproliferative activity against human A375 cells after 72 hrs by Cell-Titer G... 30529543
HT-29 IC50 = 9200.0 nM 5.04 Antiproliferative activity against human HT-29 cells after 72 hrs by Cell-Titer ... 30529543

Literature References

PubMed DOI Target Context # Activities
30529543 10.1016/j.ejmech.2018.11.033 Serine/threonine-protein kinase B-raf 2
30529543 10.1016/j.ejmech.2018.11.033 No relevant target 1
30529543 10.1016/j.ejmech.2018.11.033 A-375 1
30529543 10.1016/j.ejmech.2018.11.033 SK-MEL-2 1
30529543 10.1016/j.ejmech.2018.11.033 HT-29 1
30529543 10.1016/j.ejmech.2018.11.033 MV4-11 1
30529543 10.1016/j.ejmech.2018.11.033 HepG2 1
30529543 10.1016/j.ejmech.2018.11.033 Unchecked 1
30529543 10.1016/j.ejmech.2018.11.033 Serine/threonine-protein kinase A-Raf 1
30529543 10.1016/j.ejmech.2018.11.033 RAF proto-oncogene serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine