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Compound Detail

CHEMBL4436132

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Cc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436132
Phase Preclinical
Structure Type MOL
InChI Key FECGNZAYTJHJIY-UHFFFAOYSA-N
9
Targets
13
Activities
1
Assay Types
13
PK Parameters
11
Publications
0
Known Names

Molecular Properties

606.6
MW (Da)
5.93
ALogP
6
HBA
3
HBD
112.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H33F3N6O3
MW 606.65
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.34

Activity Summary

IC50 13 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.87 7.2767 13.4 3
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 7.7 7.22 20.0 2
Serine/threonine-protein kinase A-Raf
CHEMBL1169596
 IC50 7.45 7.005 35.7 2
MV4-11
CHEMBL613835
 IC50 6.7 6.7 200.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1
HepG2
CHEMBL395
 IC50 6.1 6.1 800.0 1
A-375
CHEMBL613859
 IC50 5.7 5.7 2000.0 1
HT-29
CHEMBL384
 IC50 5.66 5.66 2200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 549.1 ng.hr.mL-1 Rattus norvegicus
AUC 606.9 ng.hr.mL-1 Rattus norvegicus
AUC 503.4 ng.hr.mL-1 Rattus norvegicus
AUC 521.9 ng.hr.mL-1 Rattus norvegicus
CL 68.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 449.19 nM Rattus norvegicus
Cmax 118.85 nM Rattus norvegicus
F 22.9 % Rattus norvegicus
T1/2 6.5 hr Homo sapiens
T1/2 7.7 hr Rattus norvegicus
T1/2 4.6 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 13.4 nM 7.87 Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using hum... 30529543
RAF proto-oncogene serine/threonine-protein kinase IC50 = 20.0 nM 7.7 Inhibition of cRAF (unknown origin) 30529543
Serine/threonine-protein kinase A-Raf IC50 = 35.7 nM 7.45 Inhibition of ARaf (unknown origin) 30529543
Serine/threonine-protein kinase B-raf IC50 = 39.6 nM 7.4 Inhibition of BRAF (unknown origin) 30529543
RAF proto-oncogene serine/threonine-protein kinase IC50 = 182.0 nM 6.74 Inhibition of desthiobiotin-ATP acylphosphate probe binding to C-Raf in human A3... 30529543
MV4-11 IC50 = 200.0 nM 6.7 Antiproliferative activity against human MV4-11 cells after 72 hrs by Cell-Titer... 30529543
Serine/threonine-protein kinase A-Raf IC50 = 276.0 nM 6.56 Inhibition of desthiobiotin-ATP acylphosphate probe binding to A-Raf in human A3... 30529543
Serine/threonine-protein kinase B-raf IC50 = 274.0 nM 6.56 Inhibition of desthiobiotin-ATP acylphosphate probe binding to B-Raf in human A3... 30529543
SK-MEL-2 IC50 = 400.0 nM 6.4 Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by Cell-Tit... 30529543
Unchecked IC50 = 500.0 nM 6.3 Antiproliferative activity against human SW579 cells after 72 hrs by Cell-Titer ... 30529543
HepG2 IC50 = 800.0 nM 6.1 Antiproliferative activity against human HepG2 cells after 72 hrs by Cell-Titer ... 30529543
A-375 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human A375 cells after 72 hrs by Cell-Titer G... 30529543
HT-29 IC50 = 2200.0 nM 5.66 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 ADMET 14
30529543 10.1016/j.ejmech.2018.11.033 Serine/threonine-protein kinase B-raf 5
30529543 10.1016/j.ejmech.2018.11.033 Serine/threonine-protein kinase A-Raf 2
30529543 10.1016/j.ejmech.2018.11.033 RAF proto-oncogene serine/threonine-protein kinase 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

Data from ChEMBL 36 via Core Engine