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Compound Detail

CHEMBL5089809

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CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4OC)cc3)c2cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089809
Phase Preclinical
Structure Type MOL
InChI Key DZAPMAGSEHVBQI-UHFFFAOYSA-N
5
Targets
15
Activities
1
Assay Types
16
PK Parameters
6
Publications
0
Known Names

Molecular Properties

543.5
MW (Da)
6.49
ALogP
6
HBA
3
HBD
97.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25F4N5O3
MW 543.52
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.58

Activity Summary

IC50 15 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.43 7.7388 3.7 8
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.88 7.51 13.3 4
KM12
CHEMBL614709
 IC50 7.25 7.25 56.4 1
Aurora kinase A
CHEMBL4722
 IC50 6.34 6.34 454.2 1
Aurora kinase B
CHEMBL2185
 IC50 6.26 6.26 548.4 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5081.0 mg kg-1 Mus musculus
AUC 2772.0 mg kg-1 Rattus norvegicus
AUC 5793.0 mg kg-1 Mus musculus
AUC 3012.0 mg kg-1 Rattus norvegicus
CL 7.4 mL.min-1.kg-1 Mus musculus
CL 12.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 4426.7 nM Mus musculus
Cmax 836.58 nM Rattus norvegicus
F 27.9 % Mus musculus
F 27.2 % Rattus norvegicus
T1/2 2.9 hr Mus musculus
T1/2 5.3 hr Rattus norvegicus
T1/2 2.2 hr Mus musculus
T1/2 5.1 hr Rattus norvegicus
Tmax 1.7 hr Mus musculus
Tmax 4.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.74 nM 8.43 Inhibition of TRKA L657M mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
Unchecked IC50 = 5.22 nM 8.28 Inhibition of TRKA G595R/A608D double mutant (unknown origin) bin presence of [g... 34303872
Unchecked IC50 = 10.4 nM 7.98 Inhibition of TRKA F589L mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
High affinity nerve growth factor receptor IC50 = 13.3 nM 7.88 Inhibition of TRKA G667C mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
Unchecked IC50 = 19.6 nM 7.71 Inhibition of TRKA GS95R/G667C double mutant (unknown origin) in presence of [ga... 34303872
High affinity nerve growth factor receptor IC50 = 21.4 nM 7.67 Inhibition of GST-tagged TRKA (G443 to G796 residues) (unknown origin) expressed... 34303872
High affinity nerve growth factor receptor IC50 = 21.4 nM 7.67 Inhibition of wildtype human TRKA using poly (Glu,Tyr) 4:1 as substrate in prese... 34303872
Unchecked IC50 = 22.5 nM 7.65 Inhibition of TRKC G696A mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
Unchecked IC50 = 37.6 nM 7.42 Inhibition of TRKA G595R/L657M double mutant(unknown origin) in presence of [gam... 34303872
Unchecked IC50 = 48.4 nM 7.32 Inhibition of TRKC L686M mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
KM12 IC50 = 56.4 nM 7.25 Antiproliferative activity against human KM12 cells assessed as reduction in cel... 34303872
Unchecked IC50 = 75.4 nM 7.12 Inhibition of TRKC G623R mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
High affinity nerve growth factor receptor IC50 = 151.4 nM 6.82 Inhibition of TRKA G595R mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
Aurora kinase A IC50 = 454.2 nM 6.34 Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed... 34303872
Aurora kinase B IC50 = 548.4 nM 6.26 Inhibition of recombinant full length His-tagged human AURB expressed in baculov... 34303872

Literature References

PubMed DOI Target Context # Activities
34303872 10.1016/j.ejmech.2021.113673 ADMET 18
34303872 10.1016/j.ejmech.2021.113673 Unchecked 11
34303872 10.1016/j.ejmech.2021.113673 High affinity nerve growth factor receptor 8
34303872 10.1016/j.ejmech.2021.113673 KM12 2
34303872 10.1016/j.ejmech.2021.113673 Aurora kinase A 1
34303872 10.1016/j.ejmech.2021.113673 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine