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Compound Detail

CHEMBL554551

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COc1cc2c(cc1OCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2=O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554551
Phase Preclinical
Structure Type MOL
InChI Key ODXYQGHAGBCWAT-JIDHJSLPSA-N
Parent Compound CHEMBL102341
Active Moiety CHEMBL102341
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

753.8
MW (Da)
3.00
ALogP
12
HBA
6
HBD
232.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H44ClN11O7
MW 790.28
Aromatic Rings 4
Heavy Atoms 55
NP-Likeness -0.40

Activity Summary

IC50 10 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.7 6.34 200.0 3
Nucleic Acid
CHEMBL345
 IC50 6.1 6.1 800.0 1
Jurkat
CHEMBL397
 IC50 6.1 6.1 800.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2500.0 1
DNA
CHEMBL2311221
 IC50 5.1 5.1 8000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 200.0 nM 6.7 Antiproliferative activity against human K562 cells 29605809
K562 IC50 = 700.0 nM 6.16 In vitro inhibition of K-562 cell proliferation 10602698
K562 IC50 = 700.0 nM 6.16 Antiproliferative activity against human K562 cells 17081759
Jurkat IC50 = 800.0 nM 6.1 In vitro inhibition of Jurkat cell proliferation 10602698
Nucleic Acid IC50 = 800.0 nM 6.1 Inhibitory concentration against human estrogen receptor(ER) polymerase chain re... 10602698
Jurkat IC50 = 800.0 nM 6.1 Antiproliferative activity against human Jurkat cells 17081759
Human immunodeficiency virus 1 IC50 = 2000.0 nM 5.7 Inhibitory concentration against HIV-1 LTR polymerase chain reaction product 10602698
Unchecked IC50 = 2500.0 nM 5.6 Inhibitory concentration against human c-myc polymerase chain reaction product 10602698
DNA IC50 = 8000.0 nM 5.1 Binding affinity to human estrogen receptor DNA assessed as estrogen receptor PC... 29605809
DNA IC50 = 8000.0 nM 5.1 Binding affinity to Ha-ras DNA (unknown origin) assessed as Ha-ras PCR product f... 29605809

Literature References

PubMed DOI Target Context # Activities
29605809 10.1016/j.ejmech.2018.03.057 DNA 2
10602698 10.1021/jm991033w Jurkat 1
10602698 10.1021/jm991033w K562 1
10602698 10.1021/jm991033w Unchecked 1
10602698 10.1021/jm991033w Nucleic Acid 1
10602698 10.1021/jm991033w Human immunodeficiency virus 1 1
17081759 10.1016/j.bmc.2006.07.004 K562 1
17081759 10.1016/j.bmc.2006.07.004 Jurkat 1
26116177 10.1016/j.bmc.2015.06.016 Unchecked 1
29605809 10.1016/j.ejmech.2018.03.057 K562 1

Data from ChEMBL 36 via Core Engine