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Compound Detail

CHEMBL5999602

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C=Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5999602
Phase Preclinical
Structure Type MOL
InChI Key QHVVEHUVRCBUCA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
2.90
ALogP
8
HBA
2
HBD
100.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25FN6O2
MW 412.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.46

Activity Summary

EC50 1 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.83 6.83 147.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 147.0 nM 6.83 Binding to JNPL3 brain Hsp90: The assay buffer (HFB) contained 20 mM HEPES (K) p... -

Data from ChEMBL 36 via Core Engine