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Compound Detail

CHEMBL5569356

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C[C@H](NP(=S)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569356
Phase Preclinical
Structure Type MOL
InChI Key ISNDBPKNUWKUDD-MKIGJRHTSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

629.6
MW (Da)
3.52
ALogP
10
HBA
3
HBD
141.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29FN3O8PS
MW 629.60
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness 0.03

Activity Summary

IC50 9 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RT112/84
CHEMBL6066783
 IC50 5.6 5.6 2490.0 1
SK-MES-1
CHEMBL614923
 IC50 5.6 5.6 2490.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.57 5.57 2690.0 1
HT-29
CHEMBL384
 IC50 5.55 5.55 2810.0 1
COLO 205
CHEMBL614561
 IC50 5.4 5.4 4000.0 1
RPMI-8226
CHEMBL614882
 IC50 5.18 5.18 6630.0 1
OVCAR-3
CHEMBL614213
 IC50 4.67 4.67 21500.0 1
HepG2
CHEMBL395
 IC50 4.59 4.59 25500.0 1
NCI-H1975
CHEMBL614348
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RT112/84 IC50 = 2490.0 nM 5.6 Cytotoxicity against human RT112/84 cells assessed as inhibition of cell viabili... 38547648
SK-MES-1 IC50 = 2490.0 nM 5.6 Cytotoxicity against human SK-MES-1 cells assessed as inhibition of cell viabili... 38547648
MIA PaCa-2 IC50 = 2690.0 nM 5.57 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi... 38547648
HT-29 IC50 = 2810.0 nM 5.55 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 38547648
COLO 205 IC50 = 4000.0 nM 5.4 Cytotoxicity against human COLO 205 cells assessed as inhibition of cell viabili... 38547648
RPMI-8226 IC50 = 6630.0 nM 5.18 Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell viabil... 38547648
OVCAR-3 IC50 = 21500.0 nM 4.67 Cytotoxicity against human OVCAR-3 cells assessed as inhibition of cell viabilit... 38547648
HepG2 IC50 = 25500.0 nM 4.59 Cytotoxicity against human HepG2 cells assessed as inhibition of cell viability ... 38547648
NCI-H1975 IC50 = 100000.0 nM 4.0 Cytotoxicity against human NCI-H1975 cells assessed as inhibition of cell viabil... 38547648

Literature References

PubMed DOI Target Context # Activities
38547648 10.1016/j.bmc.2024.117696 Unchecked 5
38547648 10.1016/j.bmc.2024.117696 MCF7 2
38547648 10.1016/j.bmc.2024.117696 MOLT-4 2
38547648 10.1016/j.bmc.2024.117696 RPMI-8226 2
38547648 10.1016/j.bmc.2024.117696 RL 2
38547648 10.1016/j.bmc.2024.117696 HepG2 2
38547648 10.1016/j.bmc.2024.117696 CAKI-2 2
38547648 10.1016/j.bmc.2024.117696 A498 2
38547648 10.1016/j.bmc.2024.117696 NCI-H1975 2
38547648 10.1016/j.bmc.2024.117696 SK-MES-1 2
38547648 10.1016/j.bmc.2024.117696 OVCAR-3 2
38547648 10.1016/j.bmc.2024.117696 A2780 2
38547648 10.1016/j.bmc.2024.117696 PANC-1 2
38547648 10.1016/j.bmc.2024.117696 MDA-MB-231 2
38547648 10.1016/j.bmc.2024.117696 COLO 205 2
38547648 10.1016/j.bmc.2024.117696 HT-29 2
38547648 10.1016/j.bmc.2024.117696 PC-3 2
38547648 10.1016/j.bmc.2024.117696 5637 2
38547648 10.1016/j.bmc.2024.117696 RT112/84 2
38547648 10.1016/j.bmc.2024.117696 BXPC-3 2

Data from ChEMBL 36 via Core Engine