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Compound Detail

CHEMBL2069621

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O=C(CN1CCCC1)Nc1ccc(-n2cc(-c3ccc4ccc(-c5cn(-c6ccc(NC(=O)CN7CCCC7)cc6)nn5)cc4c3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2069621
Phase Preclinical
Structure Type MOL
InChI Key YEWJKHPMDVIGCJ-UHFFFAOYSA-N
13
Targets
18
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

666.8
MW (Da)
5.40
ALogP
10
HBA
2
HBD
126.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H38N10O2
MW 666.79
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness -1.14

Activity Summary

IC50 18 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.6 5.335 2500.0 6
HOS
CHEMBL614736
 IC50 5.58 5.58 2600.0 1
A498
CHEMBL614516
 IC50 5.46 5.46 3500.0 1
SAOS-2
CHEMBL614894
 IC50 5.05 5.05 9000.0 1
HOS-TE85
CHEMBL614038
 IC50 5.04 5.04 9100.0 1
HPAC
CHEMBL612595
 IC50 5.02 5.02 9500.0 1
OST
CHEMBL614210
 IC50 4.85 4.85 14000.0 1
U2OS
CHEMBL615023
 IC50 4.75 4.75 18000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.59 4.59 25500.0 1
WI-38
CHEMBL614391
 IC50 4.58 4.58 26000.0 1
A549
CHEMBL392
 IC50 4.09 4.09 80500.0 1
PANC-1
CHEMBL614139
 IC50 4.06 4.06 88000.0 1
PC-3
CHEMBL390
 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 = 2500.0 nM 5.6 Antiproliferative activity against human TC32 cells after 96 hrs by SRB assay 22889802
HOS IC50 = 2600.0 nM 5.58 Antiproliferative activity against human HOS cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Antiproliferative activity against human 786-O cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 3200.0 nM 5.5 Antiproliferative activity against human TC135 cells after 96 hrs by SRB assay 22889802
A498 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human A498 cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 5100.0 nM 5.29 Antiproliferative activity against human RCC4 cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 6400.0 nM 5.19 Antiproliferative activity against human RCC4/VHL cells after 96 hrs by SRB assa... 22889802
SAOS-2 IC50 = 9000.0 nM 5.05 Antiproliferative activity against human Saos2 cells after 96 hrs by SRB assay 22889802
HOS-TE85 IC50 = 9100.0 nM 5.04 Antiproliferative activity against human MNNG-HOS cells after 96 hrs by SRB assa... 22889802
HPAC IC50 = 9500.0 nM 5.02 Antiproliferative activity against human HPAC cells after 96 hrs by SRB assay 22889802
OST IC50 = 14000.0 nM 4.85 Antiproliferative activity against human OST cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 14000.0 nM 4.85 Antiproliferative activity against human TC71 cells after 96 hrs by SRB assay 22889802
U2OS IC50 = 18000.0 nM 4.75 Antiproliferative activity against human U2OS cells after 96 hrs by SRB assay 22889802
MIA PaCa-2 IC50 = 25500.0 nM 4.59 Antiproliferative activity against human MIAPaCa2 cells after 96 hrs by SRB assa... 22889802
WI-38 IC50 = 26000.0 nM 4.58 Cytotoxicity against human WI38 after 96 hrs by SRB assay 22889802
A549 IC50 = 80500.0 nM 4.09 Antiproliferative activity against human A549 cells after 96 hrs by SRB assay 22889802
PANC-1 IC50 = 88000.0 nM 4.06 Antiproliferative activity against human PANC1 cells after 96 hrs by SRB assay 22889802
PC-3 IC50 = 91000.0 nM 4.04 Antiproliferative activity against human PC3 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 Nucleic Acid 3
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