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Compound Detail

CHEMBL5427372

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Cc1cc(Nc2ncc(C)c(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)ccc1OCCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5427372
Phase Preclinical
Structure Type MOL
InChI Key USUMFIDIFNUQPM-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

584.7
MW (Da)
5.49
ALogP
9
HBA
5
HBD
154.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40N6O5S
MW 584.74
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.24

Activity Summary

IC50 6 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 5.76 5.76 1730.0 1
A549
CHEMBL392
 IC50 5.51 5.51 3080.0 1
HL-60
CHEMBL383
 IC50 5.31 5.31 4910.0 1
PC-3
CHEMBL390
 IC50 5.31 5.31 4920.0 1
K562
CHEMBL385
 IC50 5.05 5.05 8850.0 1
MCF7
CHEMBL387
 IC50 5.05 5.05 8930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 1730.0 nM 5.76 Antiproliferative activity against HEL cells incubated for 72 hrs by CCK-8 assay 37057760
A549 IC50 = 3080.0 nM 5.51 Antiproliferative activity against human A549 cells incubated for 72 hrs by CCK-... 37057760
HL-60 IC50 = 4910.0 nM 5.31 Antiproliferative activity against human HL-60 cells incubated for 72 hrs by CCK... 37057760
PC-3 IC50 = 4920.0 nM 5.31 Antiproliferative activity against human PC-3 cells incubated for 72 hrs by CCK-... 37057760
K562 IC50 = 8850.0 nM 5.05 Antiproliferative activity against human K562 cells incubated for 72 hrs by CCK-... 37057760
MCF7 IC50 = 8930.0 nM 5.05 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK-... 37057760

Literature References

PubMed DOI Target Context # Activities
37057760 10.1021/acs.jmedchem.3c00036 K562 1
37057760 10.1021/acs.jmedchem.3c00036 HL-60 1
37057760 10.1021/acs.jmedchem.3c00036 HEL 1
37057760 10.1021/acs.jmedchem.3c00036 MCF7 1
37057760 10.1021/acs.jmedchem.3c00036 HeLa 1
37057760 10.1021/acs.jmedchem.3c00036 A549 1
37057760 10.1021/acs.jmedchem.3c00036 PC-3 1

Data from ChEMBL 36 via Core Engine