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Compound Detail

CHEMBL5632605

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COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCN5CCCC5)c4)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632605
Phase Preclinical
Structure Type MOL
InChI Key KZODZOWVUIDVSL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
5.13
ALogP
7
HBA
2
HBD
84.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N5O3
MW 487.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.14

Activity Summary

IC50 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.21 6.21 613.8 1
K562
CHEMBL385
 IC50 6.09 6.09 818.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 613.8 nM 6.21 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37544183
K562 IC50 = 817.97 nM 6.09 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37544183

Literature References

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

Data from ChEMBL 36 via Core Engine