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Compound Detail

CHEMBL350454

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Cc1nc2c(cc3c4c(cccc42)C(=O)N(CCCNCCNCCCN2C(=O)c4cccc5c4c(cc4nc(C)[nH]c45)C2=O)C3=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL350454
Phase Preclinical
Structure Type MOL
InChI Key KVWSMKXPHZIFKL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

642.7
MW (Da)
4.21
ALogP
8
HBA
4
HBD
156.2
PSA (Ų)
0.12
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H34N8O4
MW 642.72
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.06 5.06 8750.0 1
HT-29
CHEMBL384
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 8750.0 nM 5.06 In vitro concentration required to reduce cell number to 50% in human cervical c... 12477366
HT-29 IC50 = 15000.0 nM 4.82 In vitro concentration required to reduce cell number to 50% in human colon carc... 12477366

Literature References

PubMed DOI Target Context # Activities
12477366 10.1021/jm020950q HT-29 1
12477366 10.1021/jm020950q HeLa 1
12477366 10.1021/jm020950q PC-3 1

Data from ChEMBL 36 via Core Engine