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Compound Detail

CHEMBL2069708

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

Basic Information

ChEMBL ID CHEMBL2069708
Phase Preclinical
Structure Type MOL
InChI Key WXTDHADVBWQHLW-UHFFFAOYSA-N
15
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

670.8
MW (Da)
5.90
ALogP
10
HBA
2
HBD
126.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H42N10O2
MW 670.82
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness -1.15

Activity Summary

IC50 20 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.05 5.6483 900.0 6
HOS
CHEMBL614736
 IC50 5.62 5.62 2400.0 1
A498
CHEMBL614516
 IC50 5.6 5.6 2500.0 1
OST
CHEMBL614210
 IC50 5.58 5.58 2600.0 1
SAOS-2
CHEMBL614894
 IC50 5.58 5.58 2600.0 1
HOS-TE85
CHEMBL614038
 IC50 5.5 5.5 3200.0 1
U2OS
CHEMBL615023
 IC50 5.26 5.26 5500.0 1
HPAC
CHEMBL612595
 IC50 5.14 5.14 7300.0 1
MG-63
CHEMBL614347
 IC50 5.1 5.1 7900.0 1
PC-3
CHEMBL390
 IC50 5.09 5.09 8050.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.78 4.78 16800.0 1
PANC-1
CHEMBL614139
 IC50 4.51 4.51 31000.0 1
A549
CHEMBL392
 IC50 4.22 4.22 60000.0 1
MCF7
CHEMBL387
 IC50 4.2 4.2 63000.0 1
WI-38
CHEMBL614391
 IC50 4.04 4.04 91000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Antiproliferative activity against human TC32 cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Antiproliferative activity against human RCC4 cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 2300.0 nM 5.64 Antiproliferative activity against human 786-O cells after 96 hrs by SRB assay 22889802
HOS IC50 = 2400.0 nM 5.62 Antiproliferative activity against human HOS cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 2400.0 nM 5.62 Antiproliferative activity against human TC135 cells after 96 hrs by SRB assay 22889802
A498 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human A498 cells after 96 hrs by SRB assay 22889802
SAOS-2 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human Saos2 cells after 96 hrs by SRB assay 22889802
OST IC50 = 2600.0 nM 5.58 Antiproliferative activity against human OST cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Antiproliferative activity against human RCC4/VHL cells after 96 hrs by SRB assa... 22889802
HOS-TE85 IC50 = 3200.0 nM 5.5 Antiproliferative activity against human MNNG-HOS cells after 96 hrs by SRB assa... 22889802
U2OS IC50 = 5500.0 nM 5.26 Antiproliferative activity against human U2OS cells after 96 hrs by SRB assay 22889802
HPAC IC50 = 7300.0 nM 5.14 Antiproliferative activity against human HPAC cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 7800.0 nM 5.11 Antiproliferative activity against human TC71 cells after 96 hrs by SRB assay 22889802
MG-63 IC50 = 7900.0 nM 5.1 Antiproliferative activity against human MG63 cells after 96 hrs by SRB assay 22889802
PC-3 IC50 = 8050.0 nM 5.09 Antiproliferative activity against human PC3 cells after 96 hrs by SRB assay 22889802
MIA PaCa-2 IC50 = 16800.0 nM 4.78 Antiproliferative activity against human MIAPaCa2 cells after 96 hrs by SRB assa... 22889802
PANC-1 IC50 = 31000.0 nM 4.51 Antiproliferative activity against human PANC1 cells after 96 hrs by SRB assay 22889802
A549 IC50 = 60000.0 nM 4.22 Antiproliferative activity against human A549 cells after 96 hrs by SRB assay 22889802
MCF7 IC50 = 63000.0 nM 4.2 Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay 22889802
WI-38 IC50 = 91000.0 nM 4.04 Cytotoxicity against human WI38 after 96 hrs by SRB assay 22889802

Literature References

PubMed DOI Target Context # Activities
22889802 10.1016/j.bmcl.2012.07.009 ADMET 19
22889802 10.1016/j.bmcl.2012.07.009 NON-PROTEIN TARGET 6
22889802 10.1016/j.bmcl.2012.07.009 Nucleic Acid 4
22889802 10.1016/j.bmcl.2012.07.009 U2OS 3
22889802 10.1016/j.bmcl.2012.07.009 Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha 2
22889802 10.1016/j.bmcl.2012.07.009 Hypoxia-inducible factor 1-alpha 2
22889802 10.1016/j.bmcl.2012.07.009 Unchecked 2
22889802 10.1016/j.bmcl.2012.07.009 MIA PaCa-2 1
22889802 10.1016/j.bmcl.2012.07.009 WI-38 1
22889802 10.1016/j.bmcl.2012.07.009 A498 1
22889802 10.1016/j.bmcl.2012.07.009 PC-3 1
22889802 10.1016/j.bmcl.2012.07.009 HPAC 1
22889802 10.1016/j.bmcl.2012.07.009 PANC-1 1
22889802 10.1016/j.bmcl.2012.07.009 A549 1
22889802 10.1016/j.bmcl.2012.07.009 MCF7 1
22889802 10.1016/j.bmcl.2012.07.009 OST 1
22889802 10.1016/j.bmcl.2012.07.009 SAOS-2 1
22889802 10.1016/j.bmcl.2012.07.009 HOS-TE85 1
22889802 10.1016/j.bmcl.2012.07.009 MG-63 1
22889802 10.1016/j.bmcl.2012.07.009 HOS 1

Data from ChEMBL 36 via Core Engine