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Compound Detail

CHEMBL2036521

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COC(=O)c1ncn(CC=C2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c1C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036521
Phase Preclinical
Structure Type MOL
InChI Key AXPKTFAIQFCPQU-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

504.5
MW (Da)
3.54
ALogP
10
HBA
0
HBD
115.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N2O8
MW 504.50
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.02

Activity Summary

IC50 9 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 4.5 4.1667 32000.0 3
MIA PaCa-2
CHEMBL614725
 IC50 4.48 4.48 33000.0 1
HeLa
CHEMBL399
 IC50 4.47 4.47 34000.0 1
SW-620
CHEMBL612262
 IC50 4.31 4.31 49000.0 1
MCF7
CHEMBL387
 IC50 4.28 4.28 52000.0 1
HepG2
CHEMBL395
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 10000.0 nM 5.0 Cytostatic activity against human CEM/0 after 72 hrs by cell counting 22555152
Unchecked IC50 = 32000.0 nM 4.5 Cytostatic activity against mouse L1210/0 after 48 hrs by cell counting 22555152
MIA PaCa-2 IC50 = 33000.0 nM 4.48 Antiproliferative activity against human MIAPaCa2 cells after 72 hrs by MTT assa... 22555152
HeLa IC50 = 34000.0 nM 4.47 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 22555152
SW-620 IC50 = 49000.0 nM 4.31 Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay 22555152
MCF7 IC50 = 52000.0 nM 4.28 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 22555152
HepG2 IC50 = 55000.0 nM 4.26 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 22555152
Unchecked IC50 = 100000.0 nM 4.0 Inhibition of IMPDH in human CEM cells assessed as formation of [2,8-3H]hypoxant... 22555152
Unchecked IC50 = 100000.0 nM 4.0 Inhibition of IMPDH in mouse L1210 cells assessed as formation of [2,8-3H]hypoxa... 22555152

Literature References

PubMed DOI Target Context # Activities
22555152 10.1016/j.bmc.2012.01.054 Unchecked 6
22555152 10.1016/j.bmc.2012.01.054 Hepatitis C virus 2
22555152 10.1016/j.bmc.2012.01.054 CCRF-CEM 1
22555152 10.1016/j.bmc.2012.01.054 ADMET 1
22555152 10.1016/j.bmc.2012.01.054 WI-38 1
22555152 10.1016/j.bmc.2012.01.054 MIA PaCa-2 1
22555152 10.1016/j.bmc.2012.01.054 SW-620 1
22555152 10.1016/j.bmc.2012.01.054 HepG2 1
22555152 10.1016/j.bmc.2012.01.054 MCF7 1
22555152 10.1016/j.bmc.2012.01.054 HeLa 1

Data from ChEMBL 36 via Core Engine