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Compound Detail

CHEMBL2441554

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CCCCCCCCc1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441554
Phase Preclinical
Structure Type MOL
InChI Key ICGWLOCGXMULOL-FDOHDBATSA-N
Parent Compound CHEMBL3040775
Active Moiety CHEMBL3040775
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

319.5
MW (Da)
3.83
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H34ClNO2
MW 355.95
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.79

Activity Summary

IC50 9 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 5.72 500.0 3
FL5.12
CHEMBL4296414
 IC50 5.7 5.7 2000.0 1
BV-173
CHEMBL2366145
 IC50 5.42 5.42 3800.0 1
CCRF-CEM
CHEMBL382
 IC50 5.09 5.09 8200.0 1
PC-3
CHEMBL390
 IC50 4.87 4.87 13500.0 1
NALM-6
CHEMBL614187
 IC50 4.87 4.87 13500.0 1
DU-145
CHEMBL613508
 IC50 4.82 4.82 15100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Cytotoxicity against BCR-ABL fusion protein 190 expressing mouse bone marrow cel... 24273632
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Cytotoxicity against Ph-positive human SUP-B15 cells after 72 hrs by vital dye e... 24273632
FL5.12 IC50 = 2000.0 nM 5.7 Cytotoxicity against mouse FL5.12A cells after 48 hrs by DAPI staining-based flo... 27475534
BV-173 IC50 = 3800.0 nM 5.42 Cytotoxicity against Ph-positive human BV173 cells after 72 hrs by vital dye exc... 24273632
NON-PROTEIN TARGET IC50 = 6900.0 nM 5.16 Cytotoxicity against Ph-negative human BLIN-1 cells after 72 hrs by vital dye ex... 24273632
CCRF-CEM IC50 = 8200.0 nM 5.09 Cytotoxicity against Ph-negative human CCRF-CEM cells after 72 hrs by vital dye ... 24273632
NALM-6 IC50 = 13500.0 nM 4.87 Cytotoxicity against Ph-negative human NALM6 cells after 72 hrs by vital dye exc... 24273632
PC-3 IC50 = 13500.0 nM 4.87 Cytotoxicity against human PC3 cells after 72 hrs by vital dye exclusion/flow cy... 24273632
DU-145 IC50 = 15100.0 nM 4.82 Cytotoxicity against human DU145 cells after 72 hrs by vital dye exclusion/flow ... 24273632

Literature References

PubMed DOI Target Context # Activities
24273632 10.1021/ml4002425 NON-PROTEIN TARGET 3
27475534 10.1016/j.bmc.2016.07.038 FL5.12 3
24273632 10.1021/ml4002425 NALM-6 1
24273632 10.1021/ml4002425 DU-145 1
24273632 10.1021/ml4002425 PC-3 1
24273632 10.1021/ml4002425 CCRF-CEM 1
24273632 10.1021/ml4002425 BV-173 1

Data from ChEMBL 36 via Core Engine