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Compound Detail

CHEMBL3696217

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CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)no2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3696217
Phase Preclinical
Structure Type MOL
InChI Key MQTFYLWEEARRGE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
3.44
ALogP
8
HBA
3
HBD
111.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N4O5
MW 452.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.78

Activity Summary

Kd 1 meas. best 10.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 10.18 10.18 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha Kd = 0.066 nM 10.18 Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of f... -

Data from ChEMBL 36 via Core Engine