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Compound Detail

CHEMBL5579766

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C[C@H](NP(=S)(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 CHEMBL5579766
Phase Preclinical
Structure Type MOL
InChI Key ALWHRRXQLAXYPR-FZJWPIRHSA-N
16
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

584.6
MW (Da)
3.10
ALogP
12
HBA
3
HBD
155.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N6O6PS
MW 584.60
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness 0.42

Activity Summary

IC50 17 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 5.04 5.04 9190.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.9 4.9 12560.0 1
HepG2
CHEMBL395
 IC50 4.6 4.6 25270.0 1
Unchecked
CHEMBL612545
 IC50 4.47 4.42 33890.0 2
MCF7
CHEMBL387
 IC50 4.39 4.39 40350.0 1
COLO 205
CHEMBL614561
 IC50 4.38 4.38 41820.0 1
A498
CHEMBL614516
 IC50 4.35 4.35 44460.0 1
MDA-MB-231
CHEMBL400
 IC50 4.3 4.3 50640.0 1
HT-29
CHEMBL384
 IC50 4.24 4.24 57920.0 1
KG-1
CHEMBL612264
 IC50 4.22 4.22 59980.0 1
PC-3
CHEMBL390
 IC50 4.2 4.2 62770.0 1
K562
CHEMBL385
 IC50 4.19 4.19 64510.0 1
HL-60
CHEMBL383
 IC50 4.13 4.13 73710.0 1
CAKI-2
CHEMBL613852
 IC50 4.12 4.12 76040.0 1
5637
CHEMBL612565
 IC50 4.08 4.08 82620.0 1
RL
CHEMBL2366175
 IC50 4.02 4.02 95560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 9190.0 nM 5.04 Cytotoxicity against human MOLT-4 cells assessed as inhibition of cell viability... 38547648
MIA PaCa-2 IC50 = 12560.0 nM 4.9 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi... 38547648
HepG2 IC50 = 25270.0 nM 4.6 Cytotoxicity against human HepG2 cells assessed as inhibition of cell viability ... 38547648
Unchecked IC50 = 33890.0 nM 4.47 Cytotoxicity against human ACHN-luc2 cells assessed as inhibition of cell viabil... 38547648
MCF7 IC50 = 40350.0 nM 4.39 Cytotoxicity against human MCF7 cells assessed as inhibition of cell viability i... 38547648
COLO 205 IC50 = 41820.0 nM 4.38 Cytotoxicity against human COLO 205 cells assessed as inhibition of cell viabili... 38547648
Unchecked IC50 = 42560.0 nM 4.37 Cytotoxicity against human T24/83 cells assessed as inhibition of cell viability... 38547648
A498 IC50 = 44460.0 nM 4.35 Cytotoxicity against human A498 cells assessed as inhibition of cell viability i... 38547648
MDA-MB-231 IC50 = 50640.0 nM 4.3 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell viabi... 38547648
HT-29 IC50 = 57920.0 nM 4.24 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 38547648
KG-1 IC50 = 59980.0 nM 4.22 Cytotoxicity against human KG-1 cells assessed as inhibition of cell viability i... 38547648
PC-3 IC50 = 62770.0 nM 4.2 Cytotoxicity against human PC-3 cells assessed as inhibition of cell viability i... 38547648
K562 IC50 = 64510.0 nM 4.19 Cytotoxicity against human K562 cells assessed as inhibition of cell viability i... 38547648
HL-60 IC50 = 73710.0 nM 4.13 Cytotoxicity against human HL-60 cells assessed as inhibition of cell viability ... 38547648
CAKI-2 IC50 = 76040.0 nM 4.12 Cytotoxicity against human CAKI-2 cells assessed as inhibition of cell viability... 38547648
5637 IC50 = 82620.0 nM 4.08 Cytotoxicity against human 5637 cells assessed as inhibition of cell viability i... 38547648
RL IC50 = 95560.0 nM 4.02 Cytotoxicity against human RL cells assessed as inhibition of cell viability inc... 38547648

Literature References

PubMed DOI Target Context # Activities
38547648 10.1016/j.bmc.2024.117696 Unchecked 4
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