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Compound Detail

CHEMBL5205337

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CCNC(=O)c1noc(-c2cc(-c3ccc(C)cc3)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205337
Phase Preclinical
Structure Type MOL
InChI Key YHRIMGSVCKPAJI-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
4
PK Parameters
17
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
6.13
ALogP
6
HBA
3
HBD
98.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33N3O4
MW 511.62
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.67

Activity Summary

IC50 8 meas. best 6.14
Kd 1 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.86 6.86 139.0 1
NIH3T3
CHEMBL614822
 IC50 6.14 6.14 730.0 1
RAW264.7
CHEMBL612557
 IC50 5.41 5.41 3870.0 1
BV-2
CHEMBL614781
 IC50 5.39 5.39 4060.0 1
HepG2
CHEMBL395
 IC50 5.33 5.33 4710.0 1
MCF7
CHEMBL387
 IC50 5.26 5.26 5490.0 1
THLE-2
CHEMBL4296500
 IC50 5.24 5.24 5720.0 1
BEAS-2B
CHEMBL4296403
 IC50 5.0 5.0 10030.0 1
A549
CHEMBL392
 IC50 4.86 4.86 13800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.032 mL.min-1.kg-1 Homo sapiens
CL 0.0288 mL.min-1.kg-1 Homo sapiens
T1/2 0.7217 hr Homo sapiens
T1/2 4.8 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 139.0 nM 6.86 Binding affinity to recombinant Candida albicans Hsp90 NBD expressed in Escheric... 35298171
NIH3T3 IC50 = 730.0 nM 6.14 Cytotoxicity against mouse NIH3T3 cell assessed as inhibition of cell growth aft... 35298171
RAW264.7 IC50 = 3870.0 nM 5.41 Cytotoxicity against mouse RAW264.7 cell assessed as inhibition of cell growth a... 35298171
BV-2 IC50 = 4060.0 nM 5.39 Cytotoxicity against mouse BV-2 cell assessed as inhibition of cell growth after... 35298171
HepG2 IC50 = 4710.0 nM 5.33 Cytotoxicity against human HepG2 cell assessed as inhibition of cell growth afte... 35298171
MCF7 IC50 = 5490.0 nM 5.26 Cytotoxicity against human MCF7 cell assessed as inhibition of cell growth after... 35298171
THLE-2 IC50 = 5720.0 nM 5.24 Cytotoxicity against human THLE-2 cell assessed as inhibition of cell growth aft... 35298171
BEAS-2B IC50 = 10030.0 nM 5.0 Cytotoxicity against human BEAS-2B cell assessed as inhibition of cell growth af... 35298171
A549 IC50 = 13800.0 nM 4.86 Cytotoxicity against human A549 cell assessed as inhibition of cell growth after... 35298171

Literature References

PubMed DOI Target Context # Activities
35298171 10.1021/acs.jmedchem.1c01991 Candida albicans 24
35298171 10.1021/acs.jmedchem.1c01991 ADMET 6
35298171 10.1021/acs.jmedchem.1c01991 BV-2 1
35298171 10.1021/acs.jmedchem.1c01991 Cytochrome P450 3A4 1
35298171 10.1021/acs.jmedchem.1c01991 Cytochrome P450 2D6 1
35298171 10.1021/acs.jmedchem.1c01991 Cytochrome P450 2C19 1
35298171 10.1021/acs.jmedchem.1c01991 Cytochrome P450 2C9 1
35298171 10.1021/acs.jmedchem.1c01991 Cytochrome P450 1A2 1
35298171 10.1021/acs.jmedchem.1c01991 Heat shock protein HSP90 1
35298171 10.1021/acs.jmedchem.1c01991 Unchecked 1
35298171 10.1021/acs.jmedchem.1c01991 RAW264.7 1
35298171 10.1021/acs.jmedchem.1c01991 NIH3T3 1
35298171 10.1021/acs.jmedchem.1c01991 BEAS-2B 1
35298171 10.1021/acs.jmedchem.1c01991 THLE-2 1
35298171 10.1021/acs.jmedchem.1c01991 HepG2 1
35298171 10.1021/acs.jmedchem.1c01991 MCF7 1
35298171 10.1021/acs.jmedchem.1c01991 A549 1

Data from ChEMBL 36 via Core Engine