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Compound Detail

CHEMBL4586402

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Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586402
Phase Preclinical
Structure Type MOL
InChI Key DQCLAIYABKFDCU-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

592.6
MW (Da)
5.68
ALogP
6
HBA
3
HBD
112.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31F3N6O3
MW 592.62
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.15

Activity Summary

IC50 10 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.8 7.585 15.8 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 7.5 7.5 31.7 1
Serine/threonine-protein kinase A-Raf
CHEMBL1169596
 IC50 7.28 7.28 52.4 1
HepG2
CHEMBL395
 IC50 6.4 6.4 400.0 1
MV4-11
CHEMBL613835
 IC50 6.4 6.4 400.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 IC50 6.05 6.05 900.0 1
HT-29
CHEMBL384
 IC50 5.46 5.46 3500.0 1
A-375
CHEMBL613859
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 15.8 nM 7.8 Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using hum... 30529543
RAF proto-oncogene serine/threonine-protein kinase IC50 = 31.7 nM 7.5 Inhibition of cRAF (unknown origin) 30529543
Serine/threonine-protein kinase B-raf IC50 = 43.1 nM 7.37 Inhibition of BRAF (unknown origin) 30529543
Serine/threonine-protein kinase A-Raf IC50 = 52.4 nM 7.28 Inhibition of ARaf (unknown origin) 30529543
MV4-11 IC50 = 400.0 nM 6.4 Antiproliferative activity against human MV4-11 cells after 72 hrs by Cell-Titer... 30529543
HepG2 IC50 = 400.0 nM 6.4 Antiproliferative activity against human HepG2 cells after 72 hrs by Cell-Titer ... 30529543
SK-MEL-2 IC50 = 700.0 nM 6.16 Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by Cell-Tit... 30529543
Unchecked IC50 = 900.0 nM 6.05 Antiproliferative activity against human SW579 cells after 72 hrs by Cell-Titer ... 30529543
HT-29 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human HT-29 cells after 72 hrs by Cell-Titer ... 30529543
A-375 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human A375 cells after 72 hrs by Cell-Titer G... 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