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Compound Detail

CHEMBL5204410

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CNC(=O)c1noc(-c2cc(-c3ccc(C)cc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5204410
Phase Preclinical
Structure Type MOL
InChI Key NXKMGZQHSJXXMR-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
4
PK Parameters
17
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
4.59
ALogP
7
HBA
3
HBD
108.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N3O5
MW 499.57
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.68

Activity Summary

IC50 7 meas. best 5.15
Kd 1 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.03 6.03 933.0 1
A549
CHEMBL392
 IC50 5.15 5.15 7120.0 1
NIH3T3
CHEMBL614822
 IC50 5.06 5.06 8630.0 1
THLE-2
CHEMBL4296500
 IC50 4.97 4.97 10600.0 1
RAW264.7
CHEMBL612557
 IC50 4.95 4.95 11270.0 1
BV-2
CHEMBL614781
 IC50 4.95 4.95 11120.0 1
BEAS-2B
CHEMBL4296403
 IC50 4.91 4.91 12180.0 1
MCF7
CHEMBL387
 IC50 4.67 4.67 21460.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.0559 mL.min-1.kg-1 Homo sapiens
CL 0.0503 mL.min-1.kg-1 Homo sapiens
T1/2 0.4133 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 = 933.0 nM 6.03 Binding affinity to recombinant Candida albicans Hsp90 NBD expressed in Escheric... 35298171
A549 IC50 = 7120.0 nM 5.15 Cytotoxicity against human A549 cell assessed as inhibition of cell growth after... 35298171
NIH3T3 IC50 = 8630.0 nM 5.06 Cytotoxicity against mouse NIH3T3 cell assessed as inhibition of cell growth aft... 35298171
THLE-2 IC50 = 10600.0 nM 4.97 Cytotoxicity against human THLE-2 cell assessed as inhibition of cell growth aft... 35298171
RAW264.7 IC50 = 11270.0 nM 4.95 Cytotoxicity against mouse RAW264.7 cell assessed as inhibition of cell growth a... 35298171
BV-2 IC50 = 11120.0 nM 4.95 Cytotoxicity against mouse BV-2 cell assessed as inhibition of cell growth after... 35298171
BEAS-2B IC50 = 12180.0 nM 4.91 Cytotoxicity against human BEAS-2B cell assessed as inhibition of cell growth af... 35298171
MCF7 IC50 = 21460.0 nM 4.67 Cytotoxicity against human MCF7 cell assessed as inhibition of cell growth after... 35298171

Literature References

PubMed DOI Target Context # Activities
35298171 10.1021/acs.jmedchem.1c01991 Candida albicans 37
35298171 10.1021/acs.jmedchem.1c01991 ADMET 6
35298171 10.1021/acs.jmedchem.1c01991 Unchecked 2
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 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