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Compound Detail

CHEMBL254690

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CCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254690
Phase Preclinical
Structure Type MOL
InChI Key DTYVGBDSYSBABM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

546.5
MW (Da)
5.20
ALogP
7
HBA
1
HBD
78.4
PSA (Ų)
0.43
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24BrN5O2S2
MW 546.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.82

Activity Summary

IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 21.0 nM 7.68 Inhibition of TrkA 18055203

Literature References

PubMed DOI Target Context # Activities
18055203 10.1016/j.bmcl.2007.11.076 High affinity nerve growth factor receptor 1

Data from ChEMBL 36 via Core Engine