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Compound Detail

CHEMBL92204

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CCCCNCc1c2ccccc2cc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92204
Phase Preclinical
Structure Type MOL
InChI Key SHGVPNXUAJNTAE-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
4.88
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N
MW 263.38
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.45

Activity Summary

IC50 8 meas. best 4.98
Ki 2 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 4.98 4.98 10500.0 2
CHO-MG
CHEMBL614558
 IC50 4.95 4.95 11200.0 2
L1210
CHEMBL386
 IC50 4.84 4.75 14600.0 4
Unchecked
CHEMBL612545
 Ki 4.21 4.21 62300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 10500.0 nM 4.98 In vitro cytotoxicity against Chinese hamster ovary (CHO) cells. 12801231
CHO IC50 = 10500.0 nM 4.98 Cytotoxicity was determined against Chinese hamster ovary (CHO) cells 12801230
CHO-MG IC50 = 11200.0 nM 4.95 In vitro cytotoxicity against Chinese hamster ovary mutant cell line (CHO-MG). 12801231
CHO-MG IC50 = 11200.0 nM 4.95 Cytotoxicity was determined against Chinese hamster ovary mutant cell line(CHO-M... 12801230
L1210 IC50 = 14600.0 nM 4.84 In vitro cytotoxicity against L1210 (murine leukemia) cells. 12801231
L1210 IC50 = 14600.0 nM 4.84 In vitro cytotoxicity against L1210 (murine leukemia) cells. 12801230
L1210 IC50 = 21900.0 nM 4.66 In vitro cytotoxicity was determined against alpha-difluoromethylornithine treat... 12801231
L1210 IC50 = 21900.0 nM 4.66 Cytotoxicity was determined against alpha-difluoromethylornithine (DFMO) treated... 12801230
Unchecked Ki = 62300.0 nM 4.21 Binding affinity to the mouse polyamine transporter on the L1210 cell surface 12801231
Unchecked Ki = 62300.0 nM 4.21 Binding affinity towards polyamine transporter on the L1210 cell surface 12801230

Literature References

PubMed DOI Target Context # Activities
12801231 10.1021/jm020598g L1210 3
12801230 10.1021/jm030028w L1210 2
12801230 10.1021/jm030028w NON-PROTEIN TARGET 2
12801231 10.1021/jm020598g Unchecked 1
12801231 10.1021/jm020598g CHO-MG 1
12801231 10.1021/jm020598g CHO 1
12801231 10.1021/jm020598g NON-PROTEIN TARGET 1
12801230 10.1021/jm030028w Unchecked 1
12801230 10.1021/jm030028w CHO-MG 1
12801230 10.1021/jm030028w CHO 1

Data from ChEMBL 36 via Core Engine