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Compound Detail

CHEMBL5085987

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Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c2ccccc2)c(=O)n1Cc1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085987
Phase Preclinical
Structure Type MOL
InChI Key KHPDVVDNRUBARQ-YJWYJIRDSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

620.6
MW (Da)
4.81
ALogP
6
HBA
4
HBD
138.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H26F2N6O4
MW 620.62
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.49

Activity Summary

IC50 4 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 7.16 7.16 70.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 6.83 6.83 148.0 1
SK-N-MC
CHEMBL614163
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 70.0 nM 7.16 Inhibition of recombinant full length human His-tagged AURA expressed in Baculov... 34624821
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 148.0 nM 6.83 Inhibition of recombinant full length human His-tagged PDK1 expressed in Baculov... 34624821
SK-N-MC IC50 = 3000.0 nM 5.52 Cytotoxicity against human SK-N-MC cells measured after 72 hrs by MTT assay 34624821
Unchecked IC50 = 4700.0 nM 5.33 Cytotoxicity against human 6647 cells measured after 72 hrs by MTT assay 34624821

Literature References

PubMed DOI Target Context # Activities
34624821 10.1016/j.ejmech.2021.113895 Unchecked 4
34624821 10.1016/j.ejmech.2021.113895 SK-N-MC 2
34624821 10.1016/j.ejmech.2021.113895 HCT-116 2
34624821 10.1016/j.ejmech.2021.113895 Histone deacetylase 9 1
34624821 10.1016/j.ejmech.2021.113895 HEK293 1
34624821 10.1016/j.ejmech.2021.113895 A673 1
34624821 10.1016/j.ejmech.2021.113895 TC-32 1
34624821 10.1016/j.ejmech.2021.113895 Rec1 1
34624821 10.1016/j.ejmech.2021.113895 NCI-H82 1
34624821 10.1016/j.ejmech.2021.113895 NCI-H69 1
34624821 10.1016/j.ejmech.2021.113895 PC-3 1
34624821 10.1016/j.ejmech.2021.113895 IGROV-1 1
34624821 10.1016/j.ejmech.2021.113895 786-0 1
34624821 10.1016/j.ejmech.2021.113895 CAKI-1 1
34624821 10.1016/j.ejmech.2021.113895 MCF7 1
34624821 10.1016/j.ejmech.2021.113895 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34624821 10.1016/j.ejmech.2021.113895 Aurora kinase B 1
34624821 10.1016/j.ejmech.2021.113895 NAD-dependent protein deacetylase sirtuin-7 1
34624821 10.1016/j.ejmech.2021.113895 3',5'-cyclic-AMP phosphodiesterase 4C 1
34624821 10.1016/j.ejmech.2021.113895 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine