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Compound Detail

CHEMBL2069618

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O=C(CN1CCCCC1)Nc1cccc(-n2cc(-c3ccc4ccc(-c5cn(-c6cccc(NC(=O)CN7CCCCC7)c6)nn5)cc4c3)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2069618
Phase Preclinical
Structure Type MOL
InChI Key MTKRJYRPSLSHBS-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

694.8
MW (Da)
6.18
ALogP
10
HBA
2
HBD
126.1
PSA (Ų)
0.17
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 C40H42N10O2
MW 694.84
Aromatic Rings 6
Heavy Atoms 52
NP-Likeness -1.17

Activity Summary

IC50 14 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.58 5.005 2600.0 6
SAOS-2
CHEMBL614894
 IC50 4.8 4.8 16000.0 1
A498
CHEMBL614516
 IC50 4.72 4.72 19000.0 1
U2OS
CHEMBL615023
 IC50 4.66 4.66 22000.0 1
HOS-TE85
CHEMBL614038
 IC50 4.64 4.64 23000.0 1
OST
CHEMBL614210
 IC50 4.43 4.43 37000.0 1
HOS
CHEMBL614736
 IC50 4.33 4.33 47000.0 1
MG-63
CHEMBL614347
 IC50 4.05 4.05 90000.0 1
HPAC
CHEMBL612595
 IC50 4.02 4.02 96000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Antiproliferative activity against human RCC4 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
NON-PROTEIN TARGET IC50 = 6600.0 nM 5.18 Antiproliferative activity against human TC32 cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 14000.0 nM 4.85 Antiproliferative activity against human TC135 cells after 96 hrs by SRB assay 22889802
SAOS-2 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human Saos2 cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 17500.0 nM 4.76 Antiproliferative activity against human 786-O cells after 96 hrs by SRB assay 22889802
A498 IC50 = 19000.0 nM 4.72 Antiproliferative activity against human A498 cells after 96 hrs by SRB assay 22889802
U2OS IC50 = 22000.0 nM 4.66 Antiproliferative activity against human U2OS cells after 96 hrs by SRB assay 22889802
HOS-TE85 IC50 = 23000.0 nM 4.64 Antiproliferative activity against human MNNG-HOS cells after 96 hrs by SRB assa... 22889802
OST IC50 = 37000.0 nM 4.43 Antiproliferative activity against human OST cells after 96 hrs by SRB assay 22889802
HOS IC50 = 47000.0 nM 4.33 Antiproliferative activity against human HOS cells after 96 hrs by SRB assay 22889802
NON-PROTEIN TARGET IC50 = 81000.0 nM 4.09 Antiproliferative activity against human TC71 cells after 96 hrs by SRB assay 22889802
MG-63 IC50 = 90000.0 nM 4.05 Antiproliferative activity against human MG63 cells after 96 hrs by SRB assay 22889802
HPAC IC50 = 96000.0 nM 4.02 Antiproliferative activity against human HPAC 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