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Compound Detail

CHEMBL5632115

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COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCN(C)C)c4)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632115
Phase Preclinical
Structure Type MOL
InChI Key RMCKSOUOZWDVFM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
4.60
ALogP
7
HBA
2
HBD
84.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N5O3
MW 461.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.03

Activity Summary

IC50 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.16 7.16 69.4 1
HCT-116
CHEMBL394
 IC50 6.73 6.73 186.6 1
MV4-11
CHEMBL613835
 IC50 5.98 5.98 1051.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 69.39 nM 7.16 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37544183
HCT-116 IC50 = 186.57 nM 6.73 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37544183
MV4-11 IC50 = 1051.0 nM 5.98 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 37544183

Literature References

PubMed DOI Target Context # Activities
37544183 10.1016/j.ejmech.2023.115687 K562 1
37544183 10.1016/j.ejmech.2023.115687 MV4-11 1
37544183 10.1016/j.ejmech.2023.115687 HCT-116 1

Data from ChEMBL 36 via Core Engine