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Compound Detail

CHEMBL5078405

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C[C@@H](Nc1ccn2ncc(-c3cnn(C)c3)c2n1)c1cc(F)ccc1OCC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5078405
Phase Preclinical
Structure Type MOL
InChI Key KPAKQPANQHIDII-GFCCVEGCSA-N
3
Targets
9
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.09
ALogP
7
HBA
1
HBD
69.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F3N6O
MW 416.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.12

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 9.31 0.2 7
Unchecked
CHEMBL612545
 IC50 9.7 9.7 0.2 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.77 8.77 1.7 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.54 hr Homo sapiens
T1/2 5.255 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.2 nM 9.7 Inhibition of TRKC G696A 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
High affinity nerve growth factor receptor IC50 = 0.3 nM 9.52 Inhibition of TRKA F589L mutant (unknown origin) preincubated for 30 mins follow... 34668694
High affinity nerve growth factor receptor IC50 = 0.5 nM 9.3 Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed b... 34668694
High affinity nerve growth factor receptor IC50 = 0.5 nM 9.3 Inhibition of wild type TRKA (unknown origin) 39143914
High affinity nerve growth factor receptor IC50 = 0.5 nM 9.3 Inhibition of TRKA G667C mutant (unknown origin) 39143914
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 = 1.0 nM 9.0 Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins follow... 34668694
NT-3 growth factor receptor IC50 = 1.7 nM 8.77 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 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