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Compound Detail

CHEMBL5983248

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Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5983248
Phase Preclinical
Structure Type MOL
InChI Key CMRAENCUOOKXQN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

540.3
MW (Da)
2.19
ALogP
9
HBA
1
HBD
100.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22FIN6O3
MW 540.34
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.08

Activity Summary

EC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.7 6.7 202.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 202.0 nM 6.7 Binding to JNPL3 brain Hsp90: The assay buffer (HFB) contained 20 mM HEPES (K) p... -

Data from ChEMBL 36 via Core Engine