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Compound Detail

CHEMBL5075273

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Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075273
Phase Preclinical
Structure Type MOL
InChI Key YEQLIQZCYJPPOO-GOSISDBHSA-N
2
Targets
8
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
3.75
ALogP
6
HBA
0
HBD
51.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F2N6
MW 380.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.86

Activity Summary

IC50 8 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.4 8.8271 0.4 7
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.05 8.05 9.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.05 hr Homo sapiens
T1/2 0.05 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 = 0.4 nM 9.4 Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed b... 34668694
High affinity nerve growth factor receptor IC50 = 0.4 nM 9.4 Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins follow... 34668694
High affinity nerve growth factor receptor IC50 = 0.4 nM 9.4 Inhibition of wild type TRKA (unknown origin) 39143914
High affinity nerve growth factor receptor IC50 = 0.4 nM 9.4 Inhibition of TRKA G595R mutant (unknown origin) 39143914
High affinity nerve growth factor receptor IC50 = 8.5 nM 8.07 Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins follow... 34668694
High affinity nerve growth factor receptor IC50 = 8.5 nM 8.07 Inhibition of TRKA G667C mutant (unknown origin) 39143914
High affinity nerve growth factor receptor IC50 = 9.0 nM 8.05 Inhibition of TRKA F589L mutant (unknown origin) preincubated for 30 mins follow... 34668694
NT-3 growth factor receptor IC50 = 9.0 nM 8.05 Inhibition of TRKC G623R mutant (unknown origin) preincubated for 30 mins follow... 34668694

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 ADMET 1
39143914 10.1021/acs.jmedchem.4c00361 ADMET 1

Data from ChEMBL 36 via Core Engine