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Compound Detail

CHEMBL3823844

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O=C1Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2/C1=C/c1cnc[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823844
Phase Preclinical
Structure Type MOL
InChI Key XCPMMIISBZJPHR-OXTLUBNBSA-N
7
Targets
15
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

606.6
MW (Da)
4.50
ALogP
6
HBA
4
HBD
138.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H24F2N6O4
MW 606.59
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -1.50

Activity Summary

IC50 15 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 7.46 7.46 35.0 3
Unchecked
CHEMBL612545
 IC50 7.36 6.1875 44.0 4
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 IC50 6.38 6.38 416.0 2
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 6.38 6.38 416.0 3
SK-N-MC
CHEMBL614163
 IC50 5.52 5.52 3000.0 1
HCT-116
CHEMBL394
 IC50 5.44 5.44 3600.0 1
Rec1
CHEMBL4483266
 IC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4.22 ng.hr.mL-1 Mus musculus
AUC 5.72 ng.hr.mL-1 Mus musculus
CL 75.0 ml/hr Mus musculus
Cmax 2143.13 nM Mus musculus
T1/2 1.5 hr Mus musculus
Vd 0.37 l Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 35.0 nM 7.46 Inhibition of recombinant full length human His-tagged AURA expressed in Baculov... 34624821
Aurora kinase A IC50 = 35.0 nM 7.46 Inhibition of Aurora A (unknown origin) by SelectScreen kinase assay 33721669
Aurora kinase A IC50 = 35.0 nM 7.46 Inhibition of recombinant full length His-tagged human Aurora A expressed in bac... 32693295
Unchecked IC50 = 44.0 nM 7.36 Antiproliferative activity against human ANGM-CSS cells assessed as inhibition o... 35786935
Unchecked IC50 = 49.7 nM 7.3 Antiproliferative activity against human U-343MG cells assessed as inhibition of... 35786935
3-phosphoinositide-dependent protein kinase 1 IC50 = 416.0 nM 6.38 Inhibition of PDK1 (unknown origin) by FRET-based Z-lyte assay 27123901
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 416.0 nM 6.38 Inhibition of recombinant full length human His-tagged PDK1 expressed in Baculov... 34624821
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 416.0 nM 6.38 Inhibition of PDK1 (unknown origin) by SelectScreen kinase assay 33721669
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 416.0 nM 6.38 Inhibition of recombinant full length His-tagged human PDK1 expressed in baculov... 32693295
3-phosphoinositide-dependent protein kinase 1 IC50 = 416.0 nM 6.38 Inhibitory Activity Assay: Factor IX is a key component of the plasma system tha... -
SK-N-MC IC50 = 3000.0 nM 5.52 Cytotoxicity against human SK-N-MC cells measured after 72 hrs by MTT assay 34624821
HCT-116 IC50 = 3600.0 nM 5.44 Cytotoxicity against human HCT-116 cells measured after 72 hrs by MTT assay 34624821
Unchecked IC50 = 4800.0 nM 5.32 Cytotoxicity against human 6647 cells measured after 72 hrs by MTT assay 34624821
Rec1 IC50 = 11000.0 nM 4.96 Cytotoxicity against human REC1 cells measured after 72 hrs by MTT assay 34624821
Unchecked IC50 = 16900.0 nM 4.77 Cytotoxicity against human TC71 cells measured after 72 hrs by MTT assay 34624821

Literature References

PubMed DOI Target Context # Activities
34624821 10.1016/j.ejmech.2021.113895 Unchecked 12
34624821 10.1016/j.ejmech.2021.113895 ADMET 8
34624821 10.1016/j.ejmech.2021.113895 HCT-116 3
34624821 10.1016/j.ejmech.2021.113895 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 2
34624821 10.1016/j.ejmech.2021.113895 Aurora kinase A 2
35786935 10.1021/acs.jmedchem.1c01946 Unchecked 2
34624821 10.1016/j.ejmech.2021.113895 SK-N-MC 2
34624821 10.1016/j.ejmech.2021.113895 Rec1 2
27123901 10.1016/j.ejmech.2016.04.003 3-phosphoinositide-dependent protein kinase 1 2
34624821 10.1016/j.ejmech.2021.113895 CAKI-1 1
32693295 10.1016/j.ejmech.2020.112498 Aurora kinase A 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 MCF7 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

Data from ChEMBL 36 via Core Engine