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Compound Detail

CHEMBL2437262

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COC(=O)[C@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2437262
Phase Preclinical
Structure Type MOL
InChI Key OYQABFQINYYQSH-HBAHQKBISA-N
8
Targets
10
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.96
ALogP
7
HBA
2
HBD
111.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H31NO7
MW 433.50
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 1.12

Activity Summary

IC50 6 meas. best 7.57
EC50 2 meas. best 8.85
Ki 2 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PBMC
CHEMBL613107
 EC50 8.85 8.85 1.4 1
PBMC
CHEMBL613107
 IC50 7.57 7.57 27.0 1
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 Ki 5.71 5.71 1964.0 1
Inosine-5'-monophosphate dehydrogenase 1
CHEMBL1822
 Ki 5.11 5.11 7723.0 1
DU-145
CHEMBL613508
 IC50 4.8 4.8 16000.0 1
Jurkat
CHEMBL397
 IC50 4.57 4.57 27030.0 1
K562
CHEMBL385
 IC50 4.54 4.54 29000.0 1
HL-60
CHEMBL383
 IC50 4.44 4.44 36000.0 1
Jurkat
CHEMBL397
 EC50 4.44 4.44 36040.0 1
PC-3
CHEMBL390
 IC50 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PBMC EC50 = 1.4 nM 8.85 Antiproliferative activity against human PBMC assessed as incorporation of [3H]t... 24121309
PBMC IC50 = 27.0 nM 7.57 Cytotoxicity against human PBMC after 72 hrs by MTT assay 24121309
Inosine-5'-monophosphate dehydrogenase 2 Ki = 1964.0 nM 5.71 Inhibition of IMPDH2 (unknown origin) 24269162
Inosine-5'-monophosphate dehydrogenase 1 Ki = 7723.0 nM 5.11 Inhibition of IMPDH1 (unknown origin) 24269162
DU-145 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human DU145 cells 24269162
Jurkat IC50 = 27030.0 nM 4.57 Cytotoxicity against human Jurkat cells after 48 hrs by MTT assay 24121309
K562 IC50 = 29000.0 nM 4.54 Antiproliferative activity against human K562 cells 24269162
Jurkat EC50 = 36040.0 nM 4.44 Antiproliferative activity against human Jurkat cells assessed as incorporation ... 24121309
HL-60 IC50 = 36000.0 nM 4.44 Antiproliferative activity against human HL60 cells 24269162
PC-3 IC50 = 61000.0 nM 4.21 Antiproliferative activity against human PC3 cells 24269162

Literature References

PubMed DOI Target Context # Activities
24121309 10.1016/j.ejmech.2013.09.026 PBMC 3
24121309 10.1016/j.ejmech.2013.09.026 Jurkat 3
24121309 10.1016/j.ejmech.2013.09.026 Unchecked 1
24269162 10.1016/j.bmcl.2013.11.005 PC-3 1
24269162 10.1016/j.bmcl.2013.11.005 DU-145 1
24269162 10.1016/j.bmcl.2013.11.005 HL-60 1
24269162 10.1016/j.bmcl.2013.11.005 K562 1
24269162 10.1016/j.bmcl.2013.11.005 Inosine-5'-monophosphate dehydrogenase 2 1
24269162 10.1016/j.bmcl.2013.11.005 Inosine-5'-monophosphate dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine