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Compound Detail

CHEMBL5889330

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C=Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5889330
Phase Preclinical
Structure Type MOL
InChI Key BOBKJSRGHTUGNX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.32
ALogP
9
HBA
2
HBD
100.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O2S
MW 412.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.71

Activity Summary

EC50 1 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.67 6.67 213.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 213.0 nM 6.67 Binding to JNPL3 brain Hsp90: The assay buffer (HFB) contained 20 mM HEPES (K) p... -

Data from ChEMBL 36 via Core Engine