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Compound Detail

CHEMBL5415008

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Cc1oc2ncn(CCN3CCCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5415008
Phase Preclinical
Structure Type MOL
InChI Key XDWLPZNQFCXPOO-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
1.08
ALogP
9
HBA
2
HBD
153.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O5S
MW 460.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.95

Activity Summary

IC50 9 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.3 6.3 500.0 1
DNMT3A2/3L complex
CHEMBL3137291
 IC50 6.16 6.16 700.0 1
U-937
CHEMBL612794
 IC50 5.75 5.75 1800.0 1
THP-1
CHEMBL614245
 IC50 5.66 5.66 2200.0 1
DU-145
CHEMBL613508
 IC50 5.28 5.28 5300.0 1
K562
CHEMBL385
 IC50 5.21 5.21 6100.0 1
A549
CHEMBL392
 IC50 4.96 4.96 11100.0 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 4.29 4.29 51200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 500.0 nM 6.3 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 36029561
DNMT3A2/3L complex IC50 = 700.0 nM 6.16 Inhibition of N-terminal His-tagged human DNMT3A (623 to 912 residues)/N-termina... 36029561
U-937 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36029561
THP-1 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 36029561
DU-145 IC50 = 5300.0 nM 5.28 Antiproliferative activity against human DU-145 cells assessed as inhibition of ... 36029561
K562 IC50 = 6100.0 nM 5.21 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 36029561
A549 IC50 = 11100.0 nM 4.96 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36029561
DNA (cytosine-5)-methyltransferase 1 IC50 = 51200.0 nM 4.29 Inhibition of N-terminal GST-tagged full-length recombinant human DNMT1 assessed... 36029561

Literature References

PubMed DOI Target Context # Activities
36029561 10.1016/j.ejmech.2022.114646 DNMT3A2/3L complex 4
36029561 10.1016/j.ejmech.2022.114646 Unchecked 3
36029561 10.1016/j.ejmech.2022.114646 THP-1 3
36029561 10.1016/j.ejmech.2022.114646 HCT-116 3
36029561 10.1016/j.ejmech.2022.114646 U-937 3
36029561 10.1016/j.ejmech.2022.114646 K562 3
36029561 10.1016/j.ejmech.2022.114646 A549 3
36029561 10.1016/j.ejmech.2022.114646 DU-145 3
36029561 10.1016/j.ejmech.2022.114646 DNA (cytosine-5)-methyltransferase 3A 2
36029561 10.1016/j.ejmech.2022.114646 DNA (cytosine-5)-methyltransferase 1 1
36029561 10.1016/j.ejmech.2022.114646 Histone-lysine N-methyltransferase EHMT2 1
36029561 10.1016/j.ejmech.2022.114646 PBMC 1

Data from ChEMBL 36 via Core Engine