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Compound Detail

CHEMBL3040440

VS-4718
Phase I
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Phase I
CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3040440
Name VS-4718
Phase Phase I
Structure Type MOL
InChI Key IGUBBWJDMLCRIK-UHFFFAOYSA-N

Known Names

PND-1186 SR-2516 Vs-4718
9
Targets
12
Activities
1
Assay Types
1
PK Parameters
20
Publications
3
Known Names
3
Indications
1
Mechanisms

Molecular Properties

501.5
MW (Da)
4.79
ALogP
7
HBA
3
HBD
87.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C25H26F3N5O3
MW 501.51
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.47

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Focal adhesion kinase 1 inhibitor INHIBITOR Focal adhesion kinase 1 ✓ ✓

Indications

Leukemia, Biphenotypic, Acute Leukemia, Myeloid, Acute Pancreatic Neoplasms

Activity Summary

IC50 12 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.52 9.17 0.3 2
Focal adhesion kinase 1
CHEMBL2695
 IC50 8.82 8.82 1.5 3
MDA-MB-231
CHEMBL400
 IC50 7.54 7.54 29.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.92 6.92 120.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 6.8 6.8 160.0 1
NCI-H1975
CHEMBL614348
 IC50 6.47 6.47 340.0 1
DU-145
CHEMBL613508
 IC50 6.21 6.21 620.0 1
BXPC-3
CHEMBL614530
 IC50 6.03 6.03 930.0 1
RD
CHEMBL614144
 IC50 5.91 5.91 1220.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.3 nM 9.52 Inhibition of tracer 236 binding to recombinant human GST-tagged full length FAK... 32784087
Unchecked IC50 = 1.5 nM 8.82 Inhibition of FAK (unknown origin) 32784087
Focal adhesion kinase 1 IC50 = 1.5 nM 8.82 Inhibition of GST-FAK catalytic domain region (411-686) (unknown origin) express... 33488961
Focal adhesion kinase 1 IC50 = 1.5 nM 8.82 Inhibition of GST-fused FAK (411 to 686 residues) (unknown origin) expressed in ... 33058670
Focal adhesion kinase 1 IC50 = 1.5 nM 8.82 Inhibition of GST-fused His-tagged recombinant FAK KD (411 to 686 residues) (unk... 20234191
MDA-MB-231 IC50 = 29.0 nM 7.54 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 32784087
Mitogen-activated protein kinase 9 IC50 = 120.0 nM 6.92 Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method -
Mitogen-activated protein kinase 10 IC50 = 160.0 nM 6.8 Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method -
NCI-H1975 IC50 = 340.0 nM 6.47 Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... 32784087
DU-145 IC50 = 620.0 nM 6.21 Antiproliferative activity against human DU-145 cells assessed as reduction in c... 32784087
BXPC-3 IC50 = 930.0 nM 6.03 Antiproliferative activity against human BXPC-3 cells assessed as reduction in c... 32784087
RD IC50 = 1220.0 nM 5.91 Cytotoxicity against human RD cells incubated for 96 hrs by DIMSCAN method 33058670

Literature References

PubMed DOI Target Context # Activities
20234191 10.4161/cbt.9.10.11434 4T1 32
20234191 10.4161/cbt.9.10.11434 Unchecked 14
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
20234191 10.4161/cbt.9.10.11434 Focal adhesion kinase 1 10
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL4689842 HEK-293T 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL4689842 Fibroblast 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
20234191 10.4161/cbt.9.10.11434 ID8 4
20234191 10.4161/cbt.9.10.11434 ADMET 3
33488961 10.1021/acsmedchemlett.0c00338 HT-29 2
32784087 10.1016/j.bmcl.2020.127459 Unchecked 2
20234191 10.4161/cbt.9.10.11434 Serine/threonine-protein kinase Nek6 2
20234191 10.4161/cbt.9.10.11434 Platelet-derived growth factor receptor beta 2
20234191 10.4161/cbt.9.10.11434 Protein kinase C alpha type 2
20234191 10.4161/cbt.9.10.11434 Dual specificity mitogen-activated protein kinase kinase 1 2

Data from ChEMBL 36 via Core Engine