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Compound Detail

CHEMBL33387

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CCNCCCNCCCNCCCNCC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33387
Phase Preclinical
Structure Type MOL
InChI Key KSVHRPDYWHUWNQ-UHFFFAOYSA-N
11
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.5
MW (Da)
0.95
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H34N4
MW 270.46
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness -0.05

Activity Summary

IC50 18 meas. best 6.7
Ki 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.7 6.33 200.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.7 6.46 200.0 2
MDA-MB-468
CHEMBL614335
 IC50 6.7 6.7 200.0 1
T47D
CHEMBL614361
 IC50 6.7 6.55 200.0 2
ZR-75-1
CHEMBL614393
 IC50 6.7 6.33 200.0 2
Hs-578T
CHEMBL614645
 IC50 6.7 6.7 200.0 1
NCI-H157
CHEMBL614783
 IC50 6.7 6.32 200.0 3
L1210
CHEMBL386
 IC50 6.26 5.53 550.0 2
MDA-MB-231
CHEMBL400
 IC50 5.89 5.89 1300.0 1
NCH82
CHEMBL614191
 IC50 5.28 5.28 5200.0 1
L1210
CHEMBL386
 Ki 4.89 4.89 13000.0 1
Diamine acetyltransferase 1
CHEMBL4286
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 200.0 nM 6.7 Antitumor activity against human NCI-H157 cells by MTT assay 19534534
MCF7 IC50 = 200.0 nM 6.7 Antitumor activity against human MCF7 cells 19534534
MDA-MB-468 IC50 = 200.0 nM 6.7 Antitumor activity against human MDA-MB-468 cells 19534534
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Antitumor activity against human Hs 578T cells 19534534
T47D IC50 = 200.0 nM 6.7 Antitumor activity against human T47D cells 19534534
ZR-75-1 IC50 = 200.0 nM 6.7 Antitumor activity against human ZR-75-1 cells 19534534
Hs-578T IC50 = 200.0 nM 6.7 Growth inhibition of Hs 578.T breast cancer cell line 11141084
T47D IC50 = 400.0 nM 6.4 Growth inhibition of T47D breast cancer cell line 11141084
L1210 IC50 = 550.0 nM 6.26 Inhibitory concentration of compound against the growth of the L1210 cell line a... 11448227
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Growth inhibition of MDA-MDB-468 breast cancer cell line 11141084
NCI-H157 IC50 = 700.0 nM 6.16 In vitro activity against H157 non-small-cell lung tumor line (non-SCLC) culture... 11141084
NCI-H157 IC50 = 800.0 nM 6.1 Activity against H157 non-SCLC cells in culture 11141084
MCF7 IC50 = 1100.0 nM 5.96 Growth inhibition of MCF-7 breast cancer cell line 11141084
ZR-75-1 IC50 = 1100.0 nM 5.96 Growth inhibition of ZR-75-1 breast cancer cell line 11141084
MDA-MB-231 IC50 = 1300.0 nM 5.89 Growth inhibition of MDA-MB-231 breast cancer cell line 11141084
NCH82 IC50 = 5200.0 nM 5.28 In vitro activity against H82 small-cell lung tumor line (SCLC) cultures. 11141084
L1210 Ki = 13000.0 nM 4.89 Inhibition of transport of [3H]spermidine in L1210 cells 11448227
L1210 IC50 = 16000.0 nM 4.8 Inhibitory concentration of compound against the growth of the L1210 cell line a... 11448227
Diamine acetyltransferase 1 IC50 = 100000.0 nM 4.0 Inhibitory activity of compound against SSAT extracted from superinduced H157 ce... 11141084

Literature References

PubMed DOI Target Context # Activities
11448227 10.1021/jm000532q L1210 11
11448227 10.1021/jm000532q Unchecked 8
10212127 10.1021/jm980603+ Tubulin 8
11141084 10.1021/jm000084m NCI-H157 5
11141084 10.1021/jm000084m Trypanosoma brucei 4
11141084 10.1021/jm000084m NCH82 2
11141084 10.1021/jm000084m Diamine acetyltransferase 1 2
11141084 10.1021/jm000084m T47D 1
19534534 10.1021/jm900187v ZR-75-1 1
19534534 10.1021/jm900187v NON-PROTEIN TARGET 1
19534534 10.1021/jm900187v MDA-MB-468 1
19534534 10.1021/jm900187v MCF7 1
19534534 10.1021/jm900187v NCI-H157 1
11141084 10.1021/jm000084m Hs-578T 1
11141084 10.1021/jm000084m MDA-MB-231 1
11141084 10.1021/jm000084m NON-PROTEIN TARGET 1
11141084 10.1021/jm000084m ZR-75-1 1
11141084 10.1021/jm000084m MCF7 1
11141084 10.1021/jm000084m Ornithine decarboxylase 1
11448227 10.1021/jm000532q Spermidine/spermine N(1)-acetyltransferase (SAT) 1

Data from ChEMBL 36 via Core Engine