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Compound Detail

CHEMBL347245

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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4n3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL347245
Phase Preclinical
Structure Type MOL
InChI Key WZBUOTYBWCZPCQ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

587.7
MW (Da)
5.75
ALogP
7
HBA
2
HBD
105.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H33N5O4
MW 587.68
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.24

Activity Summary

EC50 1 meas. best 7.72
IC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDR
CHEMBL614125
 EC50 7.72 7.72 19.0 1
EMT6
CHEMBL614294
 IC50 7.04 7.04 92.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDR EC50 = 19.0 nM 7.72 Potency tested against multidrug resistance (MDR) cell lines expressing P-gp (P-... 10098671
EMT6 IC50 = 92.0 nM 7.04 Reversal effect on the accumulation of [3H]- daunorubicin in mouse mammary carci... 10098671

Literature References

PubMed DOI Target Context # Activities
10098671 10.1016/s0960-894x(99)00030-x EMT6 1
10098671 10.1016/s0960-894x(99)00030-x MDR 1

Data from ChEMBL 36 via Core Engine