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Compound Detail

CHEMBL204385

ADENOPHOSTIN A
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204385
Name ADENOPHOSTIN A
Phase Preclinical
Structure Type MOL
InChI Key RENVITLQVBEFDT-MZQFDOALSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

669.3
MW (Da)
-3.80
ALogP
17
HBA
10
HBD
358.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H26N5O18P3
MW 669.32
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 1.03

Activity Summary

EC50 9 meas. best 8.82
Kd 5 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.26 9.26 0.6 1
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1
CHEMBL2804
 Kd 8.9 8.4975 1.3 4
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1
CHEMBL2804
 EC50 8.82 7.9488 1.5 8
Rattus norvegicus
CHEMBL376
 EC50 8.04 8.04 9.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.55 nM 9.26 Binding affinity towards rat liver membrane, measured using equilibrium competit... 11405648
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 Kd = 1.26 nM 8.9 Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chic... 19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 Kd = 1.4 nM 8.85 Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured a... 32286062
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 EC50 = 1.5 nM 8.82 Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assess... 19668195
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 EC50 = 2.1 nM 8.68 Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells 16539376
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 EC50 = 2.1 nM 8.68 Activity at rat IP3 type 1 receptor expressed in DT40 cell assessed as calcium i... 16970399
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 EC50 = 2.8 nM 8.55 Agonist activity at rat IP3R1 expressed in chicken DT40 cells assessed as induct... 22248345
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 Kd = 7.586 nM 8.12 Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as ... 32052631
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 Kd = 7.59 nM 8.12 Displacement of [3H]IP3 from rat IP3R1 expressed in human HEK cells assessed as ... 32052631
Rattus norvegicus EC50 = 9.2 nM 8.04 Concentration causing maximal effect on [Ca2+] release from the intracellular st... 11405648
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 EC50 = 24.0 nM 7.62 Agonist activity at rat IP3R1 expressed in HEK cells assessed as increase in cal... 32286062
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 EC50 = 23.99 nM 7.62 Agonist activity at rat IP3R1 expressed in HEK cells assessed as increase in cal... 32286062
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 EC50 = 155.0 nM 6.81 Agonist activity at rat IP3R1 expressed in human HEK cells assessed as increase ... 32052631
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 EC50 = 154.88 nM 6.81 Agonist activity at rat IP3R1 expressed in human HEK cells assessed as increase ... 32052631

Literature References

PubMed DOI Target Context # Activities
32052631 10.1021/acs.jmedchem.9b01986 Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 7
19668195 10.1038/nchembio.195 Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 6
11405648 10.1021/jm0005499 Unchecked 5
32286062 10.1021/acs.jmedchem.0c00215 Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 5
16970399 10.1021/jm060310d Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 4
11405648 10.1021/jm0005499 Rattus norvegicus 2
16539376 10.1021/jm051039n Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 2
22248345 10.1021/jm201571p Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 2

Data from ChEMBL 36 via Core Engine