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Compound Detail

CHEMBL3309997

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OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3309997
Phase Preclinical
Structure Type MOL
InChI Key GIAVVFIPFBOBRR-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
2.47
ALogP
8
HBA
2
HBD
93.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N5O3
MW 363.38
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.00

Activity Summary

IC50 2 meas. best 5.67
Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-beta
CHEMBL4303
 Ki 9.0 9.0 1.0 1
A2780
CHEMBL614004
 IC50 5.67 5.67 2119.0 1
BT-474
CHEMBL614529
 IC50 5.59 5.59 2560.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 29.2 mL.min-1.kg-1 Homo sapiens
CL 600.0 mL.min-1.kg-1 Rattus norvegicus
CL 132.0 mL.min-1.kg-1 Mus musculus
F 1.5 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-beta Ki = 1.0 nM 9.0 Inhibition of Hsp90 (unknown origin) by FP displacement assay 24980703
A2780 IC50 = 2119.0 nM 5.67 Antiproliferative activity against human A2780 cells after 72 hrs 24980703
BT-474 IC50 = 2560.0 nM 5.59 Induction of Her2 degradation in human BT474 cells assessed as inhibition of sig... 24980703

Literature References

PubMed DOI Target Context # Activities
24980703 10.1016/j.bmc.2014.05.056 ADMET 2
24980703 10.1016/j.bmc.2014.05.056 Liver microsome 2
24980703 10.1016/j.bmc.2014.05.056 Mus musculus 2
24980703 10.1016/j.bmc.2014.05.056 RAC-alpha serine/threonine-protein kinase 1
24980703 10.1016/j.bmc.2014.05.056 Heat shock cognate 71 kDa protein 1
24980703 10.1016/j.bmc.2014.05.056 Casein kinase II 1
24980703 10.1016/j.bmc.2014.05.056 Serine/threonine-protein kinase Chk1 1
24980703 10.1016/j.bmc.2014.05.056 CDK2/Cyclin A2 1
24980703 10.1016/j.bmc.2014.05.056 CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) 1
24980703 10.1016/j.bmc.2014.05.056 Protein-tyrosine kinase 6 1
24980703 10.1016/j.bmc.2014.05.056 Mitotic checkpoint serine/threonine-protein kinase BUB1 1
24980703 10.1016/j.bmc.2014.05.056 Aurora kinase B 1
24980703 10.1016/j.bmc.2014.05.056 Aurora kinase A 1
24980703 10.1016/j.bmc.2014.05.056 ALK tyrosine kinase receptor 1
24980703 10.1016/j.bmc.2014.05.056 A2780 1
24980703 10.1016/j.bmc.2014.05.056 Activated CDC42 kinase 1 1
24980703 10.1016/j.bmc.2014.05.056 Bcr/Abl fusion protein 1
24980703 10.1016/j.bmc.2014.05.056 Molecular identity unknown 1
24980703 10.1016/j.bmc.2014.05.056 Heat shock protein HSP 90-beta 1
24980703 10.1016/j.bmc.2014.05.056 No relevant target 1

Data from ChEMBL 36 via Core Engine