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Compound Detail

CHEMBL5184321

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Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C(F)(F)F)c1)OCCCCC(=O)NCCN(C)c1ccc3ncc(n3n1)C#C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184321
Phase Preclinical
Structure Type MOL
InChI Key RUKTWERRDLRGTH-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

702.8
MW (Da)
4.57
ALogP
9
HBA
2
HBD
107.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H41F3N8O3
MW 702.78
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness -1.11

Activity Summary

IC50 8 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.57 7.9233 2.7 3
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.07 8.07 8.5 1
BaF3
CHEMBL614524
 IC50 7.46 6.835 35.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 2.7 nM 8.57 Inhibition of TRKA G667C mutant (unknown origin) using Ser/Thr 06 peptide as sub... 35426680
High affinity nerve growth factor receptor IC50 = 7.8 nM 8.11 Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknow... 35426680
NT-3 growth factor receptor IC50 = 8.5 nM 8.07 Inhibition of TRKC (unknown origin) using Ser/Thr 06 peptide as substrate incuba... 35426680
BaF3 IC50 = 35.0 nM 7.46 Antiproliferative activity against mouse BaF3 cells expressing CD74 fused TRKA G... 35426680
High affinity nerve growth factor receptor IC50 = 80.6 nM 7.09 Inhibition of TRKA G595R mutant (unknown origin) by HTRF assay 35426680
BaF3 IC50 = 140.0 nM 6.85 Antiproliferative activity against mouse BaF3 cells expressing CD74 fused TRKA a... 35426680
BaF3 IC50 = 180.0 nM 6.75 Antiproliferative activity against mouse BaF3 cells expressing ETV6 fused TRKC a... 35426680
BaF3 IC50 = 520.0 nM 6.28 Antiproliferative activity against mouse BaF3 cells expressing CD74 fused TRKA G... 35426680

Literature References

PubMed DOI Target Context # Activities
35426680 10.1021/acs.jmedchem.2c00308 BaF3 4
35426680 10.1021/acs.jmedchem.2c00308 High affinity nerve growth factor receptor 3
35426680 10.1021/acs.jmedchem.2c00308 NT-3 growth factor receptor 1

Data from ChEMBL 36 via Core Engine