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Compound Detail

CHEMBL555288

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CCCCNCc1c2ccccc2cc2ccccc12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL555288
Phase Preclinical
Structure Type MOL
InChI Key GWMZNVLKZNSYQC-UHFFFAOYSA-N
Parent Compound CHEMBL92204
Active Moiety CHEMBL92204
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
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 C19H22ClN
MW 299.85
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.45

Activity Summary

IC50 13 meas. best 4.98
Ki 1 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.98 4.6575 10500.0 4
CHO-MG
CHEMBL614558
 IC50 4.98 4.965 10500.0 2
CHO
CHEMBL613853
 IC50 4.95 4.95 11200.0 1
L1210
CHEMBL386
 IC50 4.84 4.78 14600.0 3
B16
CHEMBL381
 IC50 4.71 4.69 19300.0 3
L1210
CHEMBL386
 Ki 4.21 4.21 62300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO-MG IC50 = 10500.0 nM 4.98 Cytotoxicity in CHO-MG cell lines 14613316
NON-PROTEIN TARGET IC50 = 10500.0 nM 4.98 Inhibitory concentration was measured against chinese hamster ovary (CHO) cell l... 15537360
CHO IC50 = 11200.0 nM 4.95 Cytotoxicity in CHO cell lines 14613316
CHO-MG IC50 = 11200.0 nM 4.95 Inhibitory concentration was measured against chinese hamster ovary (CHO-MG) cel... 15537360
L1210 IC50 = 14600.0 nM 4.84 Cytotoxicity in L1210 cell lines 14613316
L1210 IC50 = 14600.0 nM 4.84 Inhibitory concentration was measured against murine L1210 cancer cell line 15537360
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Inhibitory concentration was measured against Mel-A (normal melanocyte) cell fro... 15537360
B16 IC50 = 19300.0 nM 4.71 Inhibitory concentration was measured against B16 (melanoma) cell from mouse at ... 15537360
B16 IC50 = 20400.0 nM 4.69 Inhibitory concentration was measured against B16 (melanoma) cell from mouse at ... 15537360
B16 IC50 = 21310.0 nM 4.67 Inhibitory concentration was measured against B16 (melanoma) cell from mouse at ... 15537360
L1210 IC50 = 21900.0 nM 4.66 Cytotoxicity in DFMO treated L1210 cell lines 14613316
NON-PROTEIN TARGET IC50 = 32800.0 nM 4.48 Inhibitory concentration was measured against Mel-A (normal melanocyte) cell fro... 15537360
NON-PROTEIN TARGET IC50 = 44300.0 nM 4.35 Inhibitory concentration was measured against Mel-A (normal melanocyte) cell fro... 15537360
L1210 Ki = 62300.0 nM 4.21 Inhibitory activity measured against [14C]spermidine uptake in murine L1210 canc... 15537360

Literature References

PubMed DOI Target Context # Activities
15537360 10.1021/jm0497040 NON-PROTEIN TARGET 4
14613316 10.1021/jm030223a Unchecked 3
15537360 10.1021/jm0497040 B16 3
14613316 10.1021/jm030223a L1210 2
15537360 10.1021/jm0497040 L1210 2
15537360 10.1021/jm0497040 CHO-MG 2
14613316 10.1021/jm030223a CHO 1
14613316 10.1021/jm030223a CHO-MG 1

Data from ChEMBL 36 via Core Engine