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Compound Detail

CHEMBL3891994

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CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3891994
Phase Preclinical
Structure Type MOL
InChI Key NXDRKVFQQJUBOG-UHFFFAOYSA-N
5
Targets
16
Activities
2
Assay Types
6
PK Parameters
16
Publications
0
Known Names

Molecular Properties

524.4
MW (Da)
4.99
ALogP
6
HBA
3
HBD
109.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23Cl2N5O3
MW 524.41
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.63

Activity Summary

IC50 15 meas. best 8.4
Kd 1 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.4 7.9071 4.0 7
High affinity nerve growth factor receptor
CHEMBL2815
 Kd 8.38 8.38 4.2 1
High affinity nerve growth factor receptor
CHEMBL4220
 IC50 8.22 7.73 6.0 2
BaF3
CHEMBL614524
 IC50 6.64 6.64 230.0 2
NT-3 growth factor receptor
CHEMBL5608
 IC50 6.16 6.16 700.0 2
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 5.75 5.75 1800.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.g-1 Homo sapiens
CL 11.9 mL.min-1.kg-1 Rattus norvegicus
F 72.0 % Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Vd 2.8 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 4.0 nM 8.4 Antagonist activity at unphosphorylated human His-tagged TrkA (441 to 796 residu... 29672039
High affinity nerve growth factor receptor Kd = 4.2 nM 8.38 Binding affinity to C-terminal-His6/N-terminal BAP-tagged unphosphorylated TrkA ... 29672039
High affinity nerve growth factor receptor IC50 = 6.0 nM 8.22 Antagonist activity at unphosphorylated rat TrkA expressed in baculovirus expres... 29672039
High affinity nerve growth factor receptor IC50 = 10.0 nM 8.0 Antagonist activity at prolink-tagged TrkA (unknown origin) expressed in cells a... 29672039
High affinity nerve growth factor receptor IC50 = 10.0 nM 8.0 Inhibition of TRKA (unknown origin) in presence of [gamma33P]ATP by radiometric ... 35872544
High affinity nerve growth factor receptor IC50 = 10.0 nM 8.0 Inhibition of TRKA (unknown origin) using Kinase substrate 22 pre-incubated with... 36423414
High affinity nerve growth factor receptor IC50 = 12.36 nM 7.91 Cell Based Assay: TRKA co-expressed with p75: The assays are based upon DiscoveR... -
High affinity nerve growth factor receptor IC50 = 12.36 nM 7.91 Cell Based Assay: TRKA co-expressed with p75: The assays are based upon DiscoveR... -
High affinity nerve growth factor receptor IC50 = 57.0 nM 7.24 Antagonist activity at TrkA in rat DRG assessed as inhibition of NGF-induced ERK... 29672039
High affinity nerve growth factor receptor IC50 = 74.0 nM 7.13 Antagonist activity at phosphorylated human His-tagged TrkA (441 to 796 residues... 29672039
BaF3 IC50 = 230.0 nM 6.64 Antiproliferative activity against mouse BaF3 cells expressing MPRIP fused TRKA ... 34871843
BaF3 IC50 = 230.0 nM 6.64 Antiproliferative activity against mouse BaF3 cells expressing CD74 fused TRKA a... 34871843
NT-3 growth factor receptor IC50 = 700.0 nM 6.16 Inhibition of TRKC (unknown origin) in presence of [gamma33P]ATP by radiometric ... 35872544
NT-3 growth factor receptor IC50 = 700.0 nM 6.16 Inhibition of TRKC (unknown origin) using Kinase substrate 22 pre-incubated with... 36423414
BDNF/NT-3 growth factors receptor IC50 = 1800.0 nM 5.75 Inhibition of TRKB (unknown origin) in presence of [gamma33P]ATP by radiometric ... 35872544
BDNF/NT-3 growth factors receptor IC50 = 1800.0 nM 5.75 Inhibition of TRKB (unknown origin) using Kinase substrate 22 pre-incubated with... 36423414

Literature References

PubMed DOI Target Context # Activities
29672039 10.1021/acs.jmedchem.8b00280 ADMET 15
29672039 10.1021/acs.jmedchem.8b00280 High affinity nerve growth factor receptor 10
29672039 10.1021/acs.jmedchem.8b00280 Unchecked 6
36423414 10.1016/j.ejmech.2022.114901 High affinity nerve growth factor receptor 3
29672039 10.1021/acs.jmedchem.8b00280 CHO 2
29672039 10.1021/acs.jmedchem.8b00280 Rattus norvegicus 2
34871843 10.1016/j.ejmech.2021.114022 BaF3 2
35872544 10.1016/j.ejmech.2022.114601 Unchecked 2
29672039 10.1021/acs.jmedchem.8b00280 No relevant target 1
29672039 10.1021/acs.jmedchem.8b00280 Cytochrome P450 1
35872544 10.1016/j.ejmech.2022.114601 High affinity nerve growth factor receptor 1
35872544 10.1016/j.ejmech.2022.114601 BDNF/NT-3 growth factors receptor 1
35872544 10.1016/j.ejmech.2022.114601 NT-3 growth factor receptor 1
36423414 10.1016/j.ejmech.2022.114901 BDNF/NT-3 growth factors receptor 1
36423414 10.1016/j.ejmech.2022.114901 NT-3 growth factor receptor 1
36423414 10.1016/j.ejmech.2022.114901 Mus musculus 1

Data from ChEMBL 36 via Core Engine