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Compound Detail

CHEMBL5277528

FOSDESDENOSINE SIPALABENAMIDE
🧪 Phase II
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🧪 Phase II
C[C@H](NP(=O)(OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5277528
Name FOSDESDENOSINE SIPALABENAMIDE
Phase Phase II
Structure Type MOL
InChI Key UDLWWGQHMQIYCV-LKKHFEEPSA-N

Known Names

Fosdesdenosina sipalabenamida Fosdesdenosine sipalabenamide Nuc 7738 Nuc-7738
15
Targets
17
Activities
1
Assay Types
1
PK Parameters
20
Publications
4
Known Names
1
Indications

Molecular Properties

568.5
MW (Da)
2.98
ALogP
12
HBA
3
HBD
172.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic
USAN Stem fos-; -nosine

Extended Properties

Molecular Formula C26H29N6O7P
MW 568.53
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness 0.40

Indications

Neoplasms

Activity Summary

IC50 17 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.43 5.43 3690.0 1
MOLT-4
CHEMBL614177
 IC50 5.33 5.33 4670.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.13 5.13 7410.0 1
HT-29
CHEMBL384
 IC50 5.02 5.02 9470.0 1
K562
CHEMBL385
 IC50 4.99 4.99 10340.0 1
MDA-MB-231
CHEMBL400
 IC50 4.71 4.71 19420.0 1
KG-1
CHEMBL612264
 IC50 4.63 4.63 23510.0 1
HepG2
CHEMBL395
 IC50 4.6 4.6 25240.0 1
COLO 205
CHEMBL614561
 IC50 4.56 4.56 27750.0 1
Unchecked
CHEMBL612545
 IC50 4.5 4.5 31440.0 1
RL
CHEMBL2366175
 IC50 4.46 4.46 34650.0 1
HL-60
CHEMBL383
 IC50 4.42 4.42 38400.0 1
5637
CHEMBL612565
 IC50 4.32 4.32 47450.0 1
PC-3
CHEMBL390
 IC50 4.29 4.29 51180.0 1
A498
CHEMBL614516
 IC50 4.24 4.24 58050.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8017 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3690.0 nM 5.43 Cytotoxicity against human MCF7 cells assessed as inhibition of cell viability i... 38547648
MOLT-4 IC50 = 4670.0 nM 5.33 Cytotoxicity against human MOLT-4 cells assessed as inhibition of cell viability... 38547648
MIA PaCa-2 IC50 = 7410.0 nM 5.13 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi... 38547648
HT-29 IC50 = 9470.0 nM 5.02 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 38547648
K562 IC50 = 10340.0 nM 4.99 Cytotoxicity against human K562 cells assessed as inhibition of cell viability i... 38547648
MDA-MB-231 IC50 = 19420.0 nM 4.71 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell viabi... 38547648
KG-1 IC50 = 23510.0 nM 4.63 Cytotoxicity against human KG-1 cells assessed as inhibition of cell viability i... 38547648
HepG2 IC50 = 25240.0 nM 4.6 Cytotoxicity against human HepG2 cells assessed as inhibition of cell viability ... 38547648
COLO 205 IC50 = 27750.0 nM 4.56 Cytotoxicity against human COLO 205 cells assessed as inhibition of cell viabili... 38547648
Unchecked IC50 = 31440.0 nM 4.5 Cytotoxicity against human T24/83 cells assessed as inhibition of cell viability... 38547648
RL IC50 = 34650.0 nM 4.46 Cytotoxicity against human RL cells assessed as inhibition of cell viability inc... 38547648
HL-60 IC50 = 38400.0 nM 4.42 Cytotoxicity against human HL-60 cells assessed as inhibition of cell viability ... 38547648
5637 IC50 = 47450.0 nM 4.32 Cytotoxicity against human 5637 cells assessed as inhibition of cell viability i... 38547648
PC-3 IC50 = 51180.0 nM 4.29 Cytotoxicity against human PC-3 cells assessed as inhibition of cell viability i... 38547648
A498 IC50 = 58050.0 nM 4.24 Cytotoxicity against human A498 cells assessed as inhibition of cell viability i... 38547648

Literature References

PubMed DOI Target Context # Activities
36417756 10.1021/acs.jmedchem.2c01348 ADMET 17
36417756 10.1021/acs.jmedchem.2c01348 Unchecked 6
36417756 10.1021/acs.jmedchem.2c01348 RL 5
36417756 10.1021/acs.jmedchem.2c01348 CCRF-CEM 4
38547648 10.1016/j.bmc.2024.117696 Unchecked 4
36417756 10.1021/acs.jmedchem.2c01348 K562 3
36417756 10.1021/acs.jmedchem.2c01348 Jurkat 3
36417756 10.1021/acs.jmedchem.2c01348 HL-60 3
36417756 10.1021/acs.jmedchem.2c01348 MV4-11 2
36417756 10.1021/acs.jmedchem.2c01348 THP-1 2
36417756 10.1021/acs.jmedchem.2c01348 HEL 92.1.7 2
36417756 10.1021/acs.jmedchem.2c01348 NCI-H929 2
36417756 10.1021/acs.jmedchem.2c01348 RPMI-8226 2
36417756 10.1021/acs.jmedchem.2c01348 Z-138 2
36417756 10.1021/acs.jmedchem.2c01348 MOLT-4 2
36417756 10.1021/acs.jmedchem.2c01348 KG-1 2
36417756 10.1021/acs.jmedchem.2c01348 HepG2 2
36417756 10.1021/acs.jmedchem.2c01348 MCF7 2
38547648 10.1016/j.bmc.2024.117696 MOLT-4 2
36417756 10.1021/acs.jmedchem.2c01348 HT-29 2

Data from ChEMBL 36 via Core Engine