Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL389164

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389164
Phase Preclinical
Structure Type MOL
InChI Key CQDQVQZAUBBHPH-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
2.73
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.51
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 C13H12ClIN6
MW 414.64
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.17

Activity Summary

IC50 10 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP90
CHEMBL2095165
 IC50 8.52 7.5233 3.0 3
HT-29
CHEMBL384
 IC50 7.64 7.64 23.0 1
MCF7
CHEMBL387
 IC50 7.52 7.52 30.0 1
BT-474
CHEMBL614529
 IC50 7.52 7.52 30.0 1
RPTEC
CHEMBL614883
 IC50 6.82 5.76 150.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP90 IC50 = 3.0 nM 8.52 Binding affinity to human recombinant HSP90 in MCF7 cell lysates assessed as inh... 17488003
Heat shock protein HSP90 IC50 = 9.0 nM 8.05 Inhibition of human recombinant HSP90 in MCF7 cells assessed as Her2 degradation 17488003
HT-29 IC50 = 23.0 nM 7.64 Antiproliferative activity against human HT29 cells 17488003
MCF7 IC50 = 30.0 nM 7.52 Antiproliferative activity against human MCF7 cells by MTS assay 17488003
BT-474 IC50 = 30.0 nM 7.52 Antiproliferative activity against human BT474 cells by MTS assay 17488003
RPTEC IC50 = 150.0 nM 6.82 Antiproliferative activity against human RPTEC 17488003
Heat shock protein HSP90 IC50 = 1000.0 nM 6.0 Binding affinity to HSP90 in human NDF cell lysates assessed as inhibition of bi... 17488003
RPTEC IC50 = 5000.0 nM 5.3 Selectivity index, ratio of IC50 for human RPTEC cells to IC50 for MCF7 cells 17488003
RPTEC IC50 = 7000.0 nM 5.16 Selectivity index, ratio of IC50 for human RPTEC cells to IC50 for HT29 cells 17488003

Literature References

PubMed DOI Target Context # Activities
17488003 10.1021/jm050752+ Heat shock protein HSP90 4
17488003 10.1021/jm050752+ RPTEC 3
17488003 10.1021/jm050752+ MCF7 1
17488003 10.1021/jm050752+ BT-474 1
17488003 10.1021/jm050752+ HT-29 1

Data from ChEMBL 36 via Core Engine