Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2442124

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H](Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2442124
Phase Preclinical
Structure Type MOL
InChI Key FERXSPCVEYOEDT-GFCCVEGCSA-N
16
Targets
16
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
5.75
ALogP
6
HBA
2
HBD
68.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22Cl2FN5S
MW 466.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

IC50 16 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.11 8.11 7.7 1
SNU-5
CHEMBL614934
 IC50 6.72 6.72 190.0 1
MKN-45
CHEMBL614354
 IC50 6.54 6.54 290.0 1
Macrophage-stimulating protein receptor
CHEMBL2689
 IC50 6.47 6.47 336.4 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 6.46 6.46 348.9 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 6.35 6.35 446.5 1
BaF3
CHEMBL614524
 IC50 6.24 6.24 580.0 1
NIH3T3
CHEMBL614822
 IC50 6.21 6.21 610.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.15 6.15 710.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.03 5.03 9310.0 1
MCF7
CHEMBL387
 IC50 4.94 4.94 11580.0 1
MDA-MB-231
CHEMBL400
 IC50 4.92 4.92 12100.0 1
SK-OV-3
CHEMBL614925
 IC50 4.89 4.89 12730.0 1
HCT-116
CHEMBL394
 IC50 4.84 4.84 14340.0 1
NCI-H441
CHEMBL1075542
 IC50 4.81 4.81 15510.0 1
NCI-H661
CHEMBL1075544
 IC50 4.79 4.79 16200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 53.0 mL.min-1.kg-1 Rattus norvegicus
F 12.8 % Rattus norvegicus
T1/2 5.7 hr Rattus norvegicus
Vd 20.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 7.7 nM 8.11 Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate afte... 23993328
SNU-5 IC50 = 190.0 nM 6.72 Antiproliferative activity against human SNU5 cells after 72 hrs 23993328
MKN-45 IC50 = 290.0 nM 6.54 Antiproliferative activity against human MKN45 cells after 72 hrs 23993328
Macrophage-stimulating protein receptor IC50 = 336.4 nM 6.47 Inhibition of RON (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after ... 23993328
ALK tyrosine kinase receptor IC50 = 348.9 nM 6.46 Inhibition of ALK (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after ... 23993328
Tyrosine-protein kinase receptor UFO IC50 = 446.5 nM 6.35 Inhibition of AXL (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after ... 23993328
BaF3 IC50 = 580.0 nM 6.24 Antiproliferative activity against mouse BAF3 cells expressing TPR/Met fusion pr... 23993328
NIH3T3 IC50 = 610.0 nM 6.21 Antiproliferative activity against mouse NIH/3T3 cells expressing TPR/Met fusion... 23993328
NON-PROTEIN TARGET IC50 = 710.0 nM 6.15 Antiproliferative activity against human EBC1 cells after 72 hrs 23993328
SK-MEL-28 IC50 = 9310.0 nM 5.03 Antiproliferative activity against human SK-MEL-28 cells after 72 hrs 23993328
MCF7 IC50 = 11580.0 nM 4.94 Antiproliferative activity against human MCF7 cells after 72 hrs 23993328
MDA-MB-231 IC50 = 12100.0 nM 4.92 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs 23993328
SK-OV-3 IC50 = 12730.0 nM 4.89 Antiproliferative activity against human SKOV3 cells after 72 hrs 23993328
HCT-116 IC50 = 14340.0 nM 4.84 Antiproliferative activity against human HCT116 cells after 72 hrs 23993328
NCI-H441 IC50 = 15510.0 nM 4.81 Antiproliferative activity against human NCI-H441 cells after 72 hrs 23993328
NCI-H661 IC50 = 16200.0 nM 4.79 Antiproliferative activity against human NCI-H661 cells after 72 hrs 23993328

Literature References

PubMed DOI Target Context # Activities
23993328 10.1016/j.bmc.2013.07.032 Hepatocyte growth factor receptor 17
23993328 10.1016/j.bmc.2013.07.032 Rattus norvegicus 4
23993328 10.1016/j.bmc.2013.07.032 TPR/MET fusion protein 4
23993328 10.1016/j.bmc.2013.07.032 Unchecked 3
23993328 10.1016/j.bmc.2013.07.032 NIH3T3 2
23993328 10.1016/j.bmc.2013.07.032 Epidermal growth factor receptor 2
23993328 10.1016/j.bmc.2013.07.032 NON-PROTEIN TARGET 2
23993328 10.1016/j.bmc.2013.07.032 BaF3 2
23993328 10.1016/j.bmc.2013.07.032 MKN-45 2
23993328 10.1016/j.bmc.2013.07.032 SK-MEL-28 1
23993328 10.1016/j.bmc.2013.07.032 Macrophage-stimulating protein receptor 1
23993328 10.1016/j.bmc.2013.07.032 Vascular endothelial growth factor receptor 2 1
23993328 10.1016/j.bmc.2013.07.032 Vascular endothelial growth factor receptor 1 1
23993328 10.1016/j.bmc.2013.07.032 SNU-5 1
23993328 10.1016/j.bmc.2013.07.032 NCI-H441 1
23993328 10.1016/j.bmc.2013.07.032 NCI-H661 1
23993328 10.1016/j.bmc.2013.07.032 MCF7 1
23993328 10.1016/j.bmc.2013.07.032 MDA-MB-231 1
23993328 10.1016/j.bmc.2013.07.032 SK-OV-3 1
23993328 10.1016/j.bmc.2013.07.032 HCT-116 1

Data from ChEMBL 36 via Core Engine