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Compound Detail

CHEMBL3235353

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Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3235353
Phase Preclinical
Structure Type MOL
InChI Key AMWZXPSBURRZMG-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
7
PK Parameters
12
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
4.88
ALogP
3
HBA
1
HBD
51.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N2O2
MW 390.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.15

Activity Summary

IC50 4 meas. best 8.3
Ki 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 8.3 8.3 5.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Ki 8.3 8.3 5.0 1
Heat shock protein HSP 90-beta
CHEMBL4303
 IC50 8.3 8.0467 5.0 3
Heat shock protein HSP 90-beta
CHEMBL4303
 Ki 8.3 8.3 5.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 530.0 ng.hr.mL-1 Rattus norvegicus
AUC 870.0 ng.hr.mL-1 Rattus norvegicus
CL 32.4 mL.min-1.kg-1 Rattus norvegicus
F 34.0 % Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus
T1/2 3.1 hr Rattus norvegicus
Vd 3.9 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-beta IC50 = 5.0 nM 8.3 Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluore... 33428418
Heat shock protein HSP 90-alpha IC50 = 5.0 nM 8.3 Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluor... 33428418
Heat shock protein HSP 90-alpha Ki = 5.0 nM 8.3 Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) a... 24673104
Heat shock protein HSP 90-beta Ki = 5.0 nM 8.3 Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) af... 24673104
Heat shock protein HSP 90-beta IC50 = 6.0 nM 8.22 Inhibition of HSP90 in Huntington's disease patient derived fibroblasts assessed... 24673104
Heat shock protein HSP 90-beta IC50 = 24.0 nM 7.62 Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed a... 24673104

Literature References

PubMed DOI Target Context # Activities
24673104 10.1021/jm500042s Rattus norvegicus 9
24673104 10.1021/jm500042s Heat shock protein HSP 90-beta 3
24673104 10.1021/jm500042s Heat shock protein HSP 90-alpha 2
24673104 10.1021/jm500042s Endoplasmin 1
24673104 10.1021/jm500042s Heat shock protein 75 kDa, mitochondrial 1
24673104 10.1021/jm500042s Unchecked 1
24673104 10.1021/jm500042s ADMET 1
24673104 10.1021/jm500042s Nucleic Acid 1
33428418 10.1021/acs.jmedchem.0c01700 Heat shock protein HSP 90-beta 1
33428418 10.1021/acs.jmedchem.0c01700 Heat shock protein HSP 90-alpha 1
33428418 10.1021/acs.jmedchem.0c01700 Endoplasmin 1
33428418 10.1021/acs.jmedchem.0c01700 Heat shock protein 75 kDa, mitochondrial 1

Data from ChEMBL 36 via Core Engine