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Compound Detail

CHEMBL265750

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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(F)ccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL265750
Phase Preclinical
Structure Type MOL
InChI Key MBBCYKHIQWQOPP-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

604.7
MW (Da)
6.50
ALogP
6
HBA
2
HBD
92.8
PSA (Ų)
0.20
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 C36H33FN4O4
MW 604.68
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -1.38

Activity Summary

EC50 1 meas. best 7.57
IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDR
CHEMBL614125
 EC50 7.57 7.57 27.0 1
EMT6
CHEMBL614294
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDR EC50 = 27.0 nM 7.57 Potency tested against multidrug resistance (MDR) cell lines expressing P-gp (P-... 10098671
EMT6 IC50 = 60.0 nM 7.22 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