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Compound Detail

CHEMBL2069707

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CCN(CC)CCC(=O)Nc1cccc(-n2cc(-c3ccc4ccc(-c5cn(-c6cccc(NC(=O)CCN(CC)CC)c6)nn5)cc4c3)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2069707
Phase Preclinical
Structure Type MOL
InChI Key MPCUHUMCEBROCB-UHFFFAOYSA-N
12
Targets
17
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

698.9
MW (Da)
6.68
ALogP
10
HBA
2
HBD
126.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H46N10O2
MW 698.88
Aromatic Rings 6
Heavy Atoms 52
NP-Likeness -1.10

Activity Summary

IC50 17 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.8 5.3517 1600.0 6
OST
CHEMBL614210
 IC50 5.68 5.68 2100.0 1
SAOS-2
CHEMBL614894
 IC50 5.55 5.55 2800.0 1
HOS-TE85
CHEMBL614038
 IC50 5.51 5.51 3100.0 1
PANC-1
CHEMBL614139
 IC50 5.13 5.13 7400.0 1
PC-3
CHEMBL390
 IC50 5.11 5.11 7800.0 1
U2OS
CHEMBL615023
 IC50 5.11 5.11 7800.0 1
A498
CHEMBL614516
 IC50 5.0 5.0 9900.0 1
WI-38
CHEMBL614391
 IC50 4.97 4.97 10600.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.76 4.76 17500.0 1
MCF7
CHEMBL387
 IC50 4.68 4.68 21000.0 1
A549
CHEMBL392
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Antiproliferative activity against human RCC4 cells after 96 hrs by SRB assay 22889802
OST IC50 = 2100.0 nM 5.68 Antiproliferative activity against human OST cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 2500.0 nM 5.6 Antiproliferative activity against human TC32 cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Antiproliferative activity against human TC135 cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Antiproliferative activity against human RCC4/VHL cells after 96 hrs by SRB assa... 22889802
SAOS-2 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human Saos2 cells after 96 hrs by SRB assay 22889802
HOS-TE85 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human MNNG-HOS cells after 96 hrs by SRB assa... 22889802
PANC-1 IC50 = 7400.0 nM 5.13 Antiproliferative activity against human PANC1 cells after 96 hrs by SRB assay 22889802
U2OS IC50 = 7800.0 nM 5.11 Antiproliferative activity against human U2OS cells after 96 hrs by SRB assay 22889802
PC-3 IC50 = 7800.0 nM 5.11 Antiproliferative activity against human PC3 cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 9800.0 nM 5.01 Antiproliferative activity against human 786-O cells after 96 hrs by SRB assay 22889802
A498 IC50 = 9900.0 nM 5.0 Antiproliferative activity against human A498 cells after 96 hrs by SRB assay 22889802
WI-38 IC50 = 10600.0 nM 4.97 Cytotoxicity against human WI38 after 96 hrs by SRB assay 22889802
MIA PaCa-2 IC50 = 17500.0 nM 4.76 Antiproliferative activity against human MIAPaCa2 cells after 96 hrs by SRB assa... 22889802
MCF7 IC50 = 21000.0 nM 4.68 Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 28000.0 nM 4.55 Antiproliferative activity against human TC71 cells after 96 hrs by SRB assay 22889802
A549 IC50 = 29000.0 nM 4.54 Antiproliferative activity against human A549 cells after 96 hrs by SRB assay 22889802

Literature References

PubMed DOI Target Context # Activities
22889802 10.1016/j.bmcl.2012.07.009 NON-PROTEIN TARGET 6
22889802 10.1016/j.bmcl.2012.07.009 HOS 1
22889802 10.1016/j.bmcl.2012.07.009 MG-63 1
22889802 10.1016/j.bmcl.2012.07.009 HOS-TE85 1
22889802 10.1016/j.bmcl.2012.07.009 U2OS 1
22889802 10.1016/j.bmcl.2012.07.009 SAOS-2 1
22889802 10.1016/j.bmcl.2012.07.009 OST 1
22889802 10.1016/j.bmcl.2012.07.009 MCF7 1
22889802 10.1016/j.bmcl.2012.07.009 A549 1
22889802 10.1016/j.bmcl.2012.07.009 MIA PaCa-2 1
22889802 10.1016/j.bmcl.2012.07.009 PANC-1 1
22889802 10.1016/j.bmcl.2012.07.009 HPAC 1
22889802 10.1016/j.bmcl.2012.07.009 PC-3 1
22889802 10.1016/j.bmcl.2012.07.009 A498 1
22889802 10.1016/j.bmcl.2012.07.009 WI-38 1

Data from ChEMBL 36 via Core Engine