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Compound Detail

CHEMBL5743787

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C=CCN(C)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5743787
Phase Preclinical
Structure Type MOL
InChI Key OORROPQKCLNNQX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

524.3
MW (Da)
2.98
ALogP
8
HBA
1
HBD
91.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22FIN6O2
MW 524.34
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

EC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.35 7.35 44.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 44.5 nM 7.35 Binding to JNPL3 brain Hsp90: The assay buffer (HFB) contained 20 mM HEPES (K) p... -

Data from ChEMBL 36 via Core Engine