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Compound Detail

CHEMBL3215941

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CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCNCC3)no2)cc1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3215941
Phase Preclinical
Structure Type MOL
InChI Key AGYMSPOLUOIDEC-UHFFFAOYSA-N
Parent Compound CHEMBL3040713
Active Moiety CHEMBL3040713
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.09
ALogP
8
HBA
4
HBD
120.1
PSA (Ų)
0.46
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 C23H28Cl2N4O5
MW 511.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.63

Activity Summary

IC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.87 6.87 136.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 136.0 nM 6.87 Antiproliferative activity against human A2780 cells assessed as cell viability ... 24100158

Literature References

PubMed DOI Target Context # Activities
24100158 10.1016/j.bmc.2013.09.018 Heat shock protein HSP90 2
24100158 10.1016/j.bmc.2013.09.018 No relevant target 1
24100158 10.1016/j.bmc.2013.09.018 A2780 1

Data from ChEMBL 36 via Core Engine