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Compound Detail

CHEMBL229943

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Cc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229943
Phase Preclinical
Structure Type MOL
InChI Key OVYYPFLCPREVTJ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

367.6
MW (Da)
2.88
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.70
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 C13H12BrClN6
MW 367.64
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.09

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP90
CHEMBL2095165
 IC50 8.7 7.54 2.0 3
MCF7
CHEMBL387
 IC50 7.52 7.52 30.0 1
BT-474
CHEMBL614529
 IC50 7.3 7.3 50.0 1
HT-29
CHEMBL384
 IC50 6.89 6.89 130.0 1
RPTEC
CHEMBL614883
 IC50 5.89 5.0867 1300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP90 IC50 = 2.0 nM 8.7 Binding affinity to human recombinant HSP90 in MCF7 cell lysates assessed as inh... 17488003
Heat shock protein HSP90 IC50 = 15.0 nM 7.82 Inhibition of human recombinant HSP90 in MCF7 cells assessed as Her2 degradation 17488003
MCF7 IC50 = 30.0 nM 7.52 Antiproliferative activity against human MCF7 cells by MTS assay 17488003
BT-474 IC50 = 50.0 nM 7.3 Antiproliferative activity against human BT474 cells by MTS assay 17488003
HT-29 IC50 = 130.0 nM 6.89 Antiproliferative activity against human HT29 cells 17488003
Heat shock protein HSP90 IC50 = 800.0 nM 6.1 Binding affinity to HSP90 in human NDF cell lysates assessed as inhibition of bi... 17488003
RPTEC IC50 = 1300.0 nM 5.89 Antiproliferative activity against human RPTEC 17488003
RPTEC IC50 = 10000.0 nM 5.0 Selectivity index, ratio of IC50 for human RPTEC cells to IC50 for HT29 cells 17488003
RPTEC IC50 = 43000.0 nM 4.37 Selectivity index, ratio of IC50 for human RPTEC cells to IC50 for MCF7 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