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Compound Detail

CHEMBL155277

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Cc1nc2cc3c4c(cccc4c2[nH]1)C(=O)N(CCN(C)CCCN(C)CCN1C(=O)c2cccc4c2c(cc2nc(C)[nH]c24)C1=O)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155277
Phase Preclinical
Structure Type MOL
InChI Key AGVSNIPBBRXCTM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

656.8
MW (Da)
4.51
ALogP
8
HBA
2
HBD
138.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H36N8O4
MW 656.75
Aromatic Rings 6
Heavy Atoms 49
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.5 6.5 320.0 1
HeLa
CHEMBL399
 IC50 6.1 6.1 800.0 1
PC-3
CHEMBL390
 IC50 5.49 5.49 3220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 320.0 nM 6.5 In vitro concentration required to reduce cell number to 50% in human colon carc... 12477366
HeLa IC50 = 800.0 nM 6.1 In vitro concentration required to reduce cell number to 50% in human cervical c... 12477366
PC-3 IC50 = 3220.0 nM 5.49 In vitro concentration required to reduce cell number to 50% in human postrate c... 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