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Compound Detail

CHEMBL3970892

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COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3970892
Phase Preclinical
Structure Type MOL
InChI Key JYHLYHBEBKVBPC-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

534.0
MW (Da)
4.98
ALogP
8
HBA
4
HBD
134.7
PSA (Ų)
0.13
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClFN5O5
MW 533.99
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.38

Activity Summary

IC50 4 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 6.0 1000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human BxPC3 cells assessed as growth inhibition by measurin... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human CFPAC cells assessed as growth inhibition by measurin... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human MIAPaCa2 cells assessed as growth inhibition by measu... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human PANC1 cells assessed as growth inhibition by measurin... -

Data from ChEMBL 36 via Core Engine