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Compound Detail

CHEMBL2376648

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C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376648
Phase Preclinical
Structure Type MOL
InChI Key ONPGOSVDVDPBCY-CQSZACIVSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

547.4
MW (Da)
4.28
ALogP
7
HBA
2
HBD
113.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25Cl2FN6O3
MW 547.42
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.48

Activity Summary

Kd 6 meas. best 7.5
IC50 5 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 9.16 9.16 0.7 2
Hepatocyte growth factor receptor
CHEMBL3717
 Kd 7.5 7.5 32.0 1
NCI-H3122
CHEMBL4296475
 IC50 7.11 7.11 77.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 Kd 6.91 6.91 122.0 1
MKN-45
CHEMBL614354
 IC50 6.82 6.82 150.0 2
Mitogen-activated protein kinase kinase kinase 1
CHEMBL3956
 Kd 5.66 5.66 2187.0 1
Uncharacterized protein FLJ45252
CHEMBL4105933
 Kd 5.47 5.47 3361.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Kd 4.68 4.68 20866.0 1
AP2-associated protein kinase 1
CHEMBL3830
 Kd 4.65 4.65 22238.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 0.69 nM 9.16 Inhibition of c-MET (unknown origin) 23474386
Hepatocyte growth factor receptor IC50 = 0.69 nM 9.16 Inhibition of MET (unknown origin) 37262349
Hepatocyte growth factor receptor Kd = 32.0 nM 7.5 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
NCI-H3122 IC50 = 77.0 nM 7.11 Antiproliferative activity against human NCI-H3122 cells assessed as reduction i... 38733884
Mitogen-activated protein kinase kinase kinase kinase 2 Kd = 122.0 nM 6.91 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
MKN-45 IC50 = 150.0 nM 6.82 Antiproliferative activity against human MKN-45 cells assessed as inhibition of ... 37262349
MKN-45 IC50 = 150.0 nM 6.82 Antiproliferative activity against human MKN-45 cells assessed as inhibition of ... 38733884
Mitogen-activated protein kinase kinase kinase 1 Kd = 2187.0 nM 5.66 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Uncharacterized protein FLJ45252 Kd = 3361.0 nM 5.47 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase kinase kinase kinase 5 Kd = 20866.0 nM 4.68 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
AP2-associated protein kinase 1 Kd = 22238.0 nM 4.65 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
29191878 10.1126/science.aan4368 Unchecked 5
29191878 10.1126/science.aan4368 Activin receptor type-1B 1
38733884 10.1016/j.ejmech.2024.116477 MKN-45 1
29191878 10.1126/science.aan4368 Adenine phosphoribosyltransferase 1
29191878 10.1126/science.aan4368 RAC-beta serine/threonine-protein kinase 1
29191878 10.1126/science.aan4368 RAC-alpha serine/threonine-protein kinase 1
29191878 10.1126/science.aan4368 Adenylate kinase 2, mitochondrial 1
29191878 10.1126/science.aan4368 Beta-adrenergic receptor kinase 1 1
29191878 10.1126/science.aan4368 Atypical kinase COQ8A, mitochondrial 1
29191878 10.1126/science.aan4368 AarF domain-containing protein kinase 1 1
29191878 10.1126/science.aan4368 Activin receptor type-2B 1
23474386 10.1016/j.bmcl.2013.02.037 Hepatocyte growth factor receptor 1
29191878 10.1126/science.aan4368 Activin receptor type-1 1
29191878 10.1126/science.aan4368 Actin-related protein 3 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 3 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 1 1
29191878 10.1126/science.aan4368 Very long-chain specific acyl-CoA dehydrogenase, mitochondrial 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 10 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL2 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine