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Compound Detail

CHEMBL1684594

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Cc1cccc(N2CCN(CCCNc3nc(NCc4ccco4)c4ccccc4n3)CC2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684594
Phase Preclinical
Structure Type MOL
InChI Key IIMZUROYRHKEML-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
5.08
ALogP
7
HBA
2
HBD
69.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N6O
MW 470.62
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.74

Activity Summary

IC50 5 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.11 6.11 770.0 1
HT-29
CHEMBL384
 IC50 6.08 6.08 840.0 1
DU-145
CHEMBL613508
 IC50 6.03 6.03 930.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.52 5.52 3040.0 1
MCF7
CHEMBL387
 IC50 5.48 5.48 3310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 770.0 nM 6.11 Cytotoxicity against human HCT116 cells after 2 days by MTT assay 21353544
HT-29 IC50 = 840.0 nM 6.08 Cytotoxicity against human HT-29 cells after 2 days by MTT assay 21353544
DU-145 IC50 = 930.0 nM 6.03 Cytotoxicity against human DU145 cells after 2 days by MTT assay 21353544
NON-PROTEIN TARGET IC50 = 3040.0 nM 5.52 Cytotoxicity against human A375P cells after 2 days by MTT assay 21353544
MCF7 IC50 = 3310.0 nM 5.48 Cytotoxicity against human MCF7 cells after 2 days by MTT assay 21353544

Literature References

PubMed DOI Target Context # Activities
21353544 10.1016/j.bmcl.2011.01.117 DU-145 2
21353544 10.1016/j.bmcl.2011.01.117 HT-29 2
21353544 10.1016/j.bmcl.2011.01.117 HCT-116 2
21353544 10.1016/j.bmcl.2011.01.117 NON-PROTEIN TARGET 2
21353544 10.1016/j.bmcl.2011.01.117 MCF7 2
21353544 10.1016/j.bmcl.2011.01.117 Heat shock protein HSP90 2

Data from ChEMBL 36 via Core Engine