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Compound Detail

CHEMBL3901144

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C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)CCCCCCC(=O)NO)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3901144
Phase Preclinical
Structure Type MOL
InChI Key MHUVTLXVRJYDAB-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
4.15
ALogP
7
HBA
4
HBD
125.5
PSA (Ų)
0.15
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 C25H27N5O4
MW 461.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.14

Activity Summary

IC50 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.0 7.0 100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 6.125 100.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 100.0 nM 7.0 Inhibition of N-terminal GST-tagged human HER2 (Lys676 to Val1255 residues) expr... -
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human HCC827 cells assessed as growth inhibition by measuri... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human NCI-H1703 cells assessed as growth inhibition by meas... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human NCI-H1975 cells assessed as growth inhibition by meas... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human NCI-H2122 cells assessed as growth inhibition by meas... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human NCI-H358 cells assessed as growth inhibition by measu... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human NCI-H460 cells assessed as growth inhibition by measu... -
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 Capan1 cells assessed as growth inhibition by measuri... -

Data from ChEMBL 36 via Core Engine