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Compound Detail

CHEMBL5590591

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C[C@H](NP(=S)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590591
Phase Preclinical
Structure Type MOL
InChI Key QSDDDYZDVLZREZ-DCXSWQAFSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

596.5
MW (Da)
2.76
ALogP
11
HBA
3
HBD
147.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27F2N4O7PS
MW 596.55
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.37

Activity Summary

IC50 13 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.5 6.5 320.0 1
RT112/84
CHEMBL6066783
 IC50 6.04 6.04 920.0 1
SK-MES-1
CHEMBL614923
 IC50 6.04 6.04 920.0 1
A2780
CHEMBL614004
 IC50 5.45 5.45 3580.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.42 5.42 3830.0 1
BXPC-3
CHEMBL614530
 IC50 5.09 5.09 8160.0 1
HT-29
CHEMBL384
 IC50 4.94 4.94 11500.0 1
MDA-MB-231
CHEMBL400
 IC50 4.93 4.93 11640.0 1
COLO 205
CHEMBL614561
 IC50 4.65 4.65 22320.0 1
HepG2
CHEMBL395
 IC50 4.57 4.57 27060.0 1
PC-3
CHEMBL390
 IC50 4.36 4.36 43850.0 1
PANC-1
CHEMBL614139
 IC50 4.12 4.12 76430.0 1
OVCAR-3
CHEMBL614213
 IC50 4.01 4.01 97440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 320.0 nM 6.5 Cytotoxicity against human T24/83 cells assessed as inhibition of cell viability... 38547648
RT112/84 IC50 = 920.0 nM 6.04 Cytotoxicity against human RT112/84 cells assessed as inhibition of cell viabili... 38547648
SK-MES-1 IC50 = 920.0 nM 6.04 Cytotoxicity against human SK-MES-1 cells assessed as inhibition of cell viabili... 38547648
A2780 IC50 = 3580.0 nM 5.45 Cytotoxicity against human A2780 cells assessed as inhibition of cell viability ... 38547648
MIA PaCa-2 IC50 = 3830.0 nM 5.42 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi... 38547648
BXPC-3 IC50 = 8160.0 nM 5.09 Cytotoxicity against human BXPC-3 cells assessed as inhibition of cell viability... 38547648
HT-29 IC50 = 11500.0 nM 4.94 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 38547648
MDA-MB-231 IC50 = 11640.0 nM 4.93 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell viabi... 38547648
COLO 205 IC50 = 22320.0 nM 4.65 Cytotoxicity against human COLO 205 cells assessed as inhibition of cell viabili... 38547648
HepG2 IC50 = 27060.0 nM 4.57 Cytotoxicity against human HepG2 cells assessed as inhibition of cell viability ... 38547648
PC-3 IC50 = 43850.0 nM 4.36 Cytotoxicity against human PC-3 cells assessed as inhibition of cell viability i... 38547648
PANC-1 IC50 = 76430.0 nM 4.12 Cytotoxicity against human PANC-1 cells assessed as inhibition of cell viability... 38547648
OVCAR-3 IC50 = 97440.0 nM 4.01 Cytotoxicity against human OVCAR-3 cells assessed as inhibition of cell viabilit... 38547648

Literature References

PubMed DOI Target Context # Activities
38547648 10.1016/j.bmc.2024.117696 Unchecked 6
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