Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5092943

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4OCC(F)F)nc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5092943
Phase Preclinical
Structure Type MOL
InChI Key GSCBTVAYMDWDTL-GOSISDBHSA-N
3
Targets
9
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
4.25
ALogP
7
HBA
0
HBD
60.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F3N6O
MW 442.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.74

Activity Summary

IC50 9 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.7 8.89 0.2 7
Unchecked
CHEMBL612545
 IC50 9.4 9.4 0.4 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 9.15 9.15 0.7 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1383 hr Homo sapiens
T1/2 0.1383 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 0.2 nM 9.7 Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins follow... 34668694
High affinity nerve growth factor receptor IC50 = 0.2 nM 9.7 Inhibition of TRKA G595R mutant (unknown origin) 39143914
Unchecked IC50 = 0.4 nM 9.4 Inhibition of TRKC G696A mutant (unknown origin) preincubated for 30 mins follow... 34668694
NT-3 growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of TRKC G623R mutant (unknown origin) preincubated for 30 mins follow... 34668694
High affinity nerve growth factor receptor IC50 = 0.9 nM 9.05 Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins follow... 34668694
High affinity nerve growth factor receptor IC50 = 0.9 nM 9.05 Inhibition of TRKA F589L mutant (unknown origin) preincubated for 30 mins follow... 34668694
High affinity nerve growth factor receptor IC50 = 0.9 nM 9.05 Inhibition of TRKA G667C mutant (unknown origin) 39143914
High affinity nerve growth factor receptor IC50 = 14.3 nM 7.84 Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed b... 34668694
High affinity nerve growth factor receptor IC50 = 14.3 nM 7.84 Inhibition of wild type TRKA (unknown origin) 39143914

Literature References

PubMed DOI Target Context # Activities
34668694 10.1021/acs.jmedchem.1c01539 High affinity nerve growth factor receptor 4
39143914 10.1021/acs.jmedchem.4c00361 High affinity nerve growth factor receptor 3
34668694 10.1021/acs.jmedchem.1c01539 NT-3 growth factor receptor 1
34668694 10.1021/acs.jmedchem.1c01539 Unchecked 1
34668694 10.1021/acs.jmedchem.1c01539 ADMET 1
39143914 10.1021/acs.jmedchem.4c00361 ADMET 1

Data from ChEMBL 36 via Core Engine