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Compound Detail

CHEMBL1160143

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NCCCNCCCC(NCCCN)C(=O)NCCSSCCNC(=O)C(CCCNCCCN)NCCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1160143
Phase Preclinical
Structure Type MOL
InChI Key WGXUXXCSRWFRPL-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

609.0
MW (Da)
-1.35
ALogP
12
HBA
10
HBD
210.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
31
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H60N10O2S2
MW 608.97
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 0.02

Activity Summary

Ki 4 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 Ki 5.51 5.07 3100.0 3
ZR-75-1
CHEMBL614393
 Ki 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D Ki = 3100.0 nM 5.51 Inhibition of [3H]putrescine transport by the compound was evaluated in T-47D hu... 10397506
ZR-75-1 Ki = 4000.0 nM 5.4 Inhibition of [3H]spermine transport by the compound was evaluated in ZR-75-1 hu... 10397506
T47D Ki = 12600.0 nM 4.9 Inhibition of [3H]spermidine transport by the compound was evaluated in T-47D hu... 10397506
T47D Ki = 15900.0 nM 4.8 Inhibition of [3H]spermine transport by the compound was evaluated in T-47D huma... 10397506

Literature References

PubMed DOI Target Context # Activities
10397506 10.1016/s0960-894x(99)00262-0 T47D 3
10397506 10.1016/s0960-894x(99)00262-0 ZR-75-1 1

Data from ChEMBL 36 via Core Engine