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Compound Detail

CHEMBL410744

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COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410744
Phase Preclinical
Structure Type MOL
InChI Key AMYUZLUBFKOUEX-JKWAKEATSA-N
5
Targets
18
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

645.5
MW (Da)
0.32
ALogP
16
HBA
6
HBD
268.1
PSA (Ų)
0.12
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N5O13P2
MW 645.45
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 1.14

Activity Summary

Ki 12 meas. best 6.6
IC50 6 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 Ki 6.6 6.5967 250.0 6
Inosine-5'-monophosphate dehydrogenase 1
CHEMBL1822
 Ki 6.52 6.4867 300.0 6
K562
CHEMBL385
 IC50 6.16 5.47 700.0 4
HeLa
CHEMBL399
 IC50 5.24 5.24 5800.0 1
HT-29
CHEMBL384
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 2 Ki = 250.0 nM 6.6 Inhibition of human IMPDH2 16884314
Inosine-5'-monophosphate dehydrogenase 2 Ki = 250.0 nM 6.6 Inhibition of human IMPDH type 2 17958343
Inosine-5'-monophosphate dehydrogenase 2 Ki = 250.0 nM 6.6 Inhibition of human IMP dehydrogenase 2 18583139
Inosine-5'-monophosphate dehydrogenase 2 Ki = 250.0 nM 6.6 Inhibition of human IMPDH2 by Spectrophotometer 21324702
Inosine-5'-monophosphate dehydrogenase 2 Ki = 250.0 nM 6.6 Inhibition of IMPDH2 (unknown origin) 24269162
Inosine-5'-monophosphate dehydrogenase 2 Ki = 260.0 nM 6.58 Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPD... 11806722
Inosine-5'-monophosphate dehydrogenase 1 Ki = 300.0 nM 6.52 Inhibition of IMPDH1 (unknown origin) 24269162
Inosine-5'-monophosphate dehydrogenase 1 Ki = 330.0 nM 6.48 Inhibition of human IMPDH1 by Spectrophotometry 21324702
Inosine-5'-monophosphate dehydrogenase 1 Ki = 330.0 nM 6.48 Inhibition of human IMP dehydrogenase 1 18583139
Inosine-5'-monophosphate dehydrogenase 1 Ki = 330.0 nM 6.48 Inhibition of human IMPDH type 1 17958343
Inosine-5'-monophosphate dehydrogenase 1 Ki = 330.0 nM 6.48 Inhibition of human IMPDH1 16884314
Inosine-5'-monophosphate dehydrogenase 1 Ki = 330.0 nM 6.48 Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPD... 11806722
K562 IC50 = 700.0 nM 6.16 Concentration of the Antiproliferative compound required for the 50% inhibition ... 11806722
K562 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human K562 cells 24269162
HeLa IC50 = 5800.0 nM 5.24 Antiproliferative activity against human HeLa cells 24269162
K562 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human K562 cells after 72 hrs by MTS assay 21324702
K562 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human K562 cells after 72 hrs 17958343
HT-29 IC50 = 6500.0 nM 5.19 Antiproliferative activity against human HT-29 cells 24269162

Literature References

PubMed DOI Target Context # Activities
11806722 10.1021/jm0104116 K562 3
18583139 10.1016/j.bmc.2008.06.003 Inosine-5'-monophosphate dehydrogenase 2 1
24269162 10.1016/j.bmcl.2013.11.005 Inosine-5'-monophosphate dehydrogenase 1 1
24269162 10.1016/j.bmcl.2013.11.005 Inosine-5'-monophosphate dehydrogenase 2 1
24269162 10.1016/j.bmcl.2013.11.005 K562 1
24269162 10.1016/j.bmcl.2013.11.005 HeLa 1
24269162 10.1016/j.bmcl.2013.11.005 HT-29 1
21324702 10.1016/j.bmc.2011.01.042 K562 1
21324702 10.1016/j.bmc.2011.01.042 Inosine-5'-monophosphate dehydrogenase 2 1
21324702 10.1016/j.bmc.2011.01.042 Inosine-5'-monophosphate dehydrogenase 1 1
20491506 10.1021/jm100424m Unchecked 1
11806722 10.1021/jm0104116 Inosine-5'-monophosphate dehydrogenase 1 1
18583139 10.1016/j.bmc.2008.06.003 Inosine-5'-monophosphate dehydrogenase 1 1
17958343 10.1021/jm070568j Inosine-5'-monophosphate dehydrogenase 2 1
17958343 10.1021/jm070568j K562 1
17958343 10.1021/jm070568j Inosine-5'-monophosphate dehydrogenase 1 1
16884314 10.1021/jm060479r Inosine-5'-monophosphate dehydrogenase 2 1
16884314 10.1021/jm060479r Inosine-5'-monophosphate dehydrogenase 1 1
11806722 10.1021/jm0104116 Inosine-5'-monophosphate dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine