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Compound Detail

CHEMBL3360305

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COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360305
Phase Preclinical
Structure Type MOL
InChI Key WSMQUUGTQYPVPD-OAHLLOKOSA-N
6
Targets
10
Activities
2
Assay Types
5
PK Parameters
14
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
2.60
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18FN5O2
MW 379.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.63

Activity Summary

IC50 9 meas. best 9.0
EC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP90
CHEMBL2095165
 IC50 9.0 7.9967 1.0 3
A2058
CHEMBL613503
 IC50 8.28 8.09 5.2 2
A-375
CHEMBL613859
 IC50 8.22 7.97 6.0 2
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 7.89 7.89 13.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.85 7.85 14.0 1
Heat shock protein 75 kDa, mitochondrial
CHEMBL1075132
 IC50 6.7 6.7 200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6566.0 ng.hr.mL-1 Mus musculus
CL 19.0 mL.min-1.kg-1 Mus musculus
Cmax 3373.75 nM Mus musculus
F 76.0 % Mus musculus
T1/2 2.433 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP90 IC50 = 1.0 nM 9.0 Inhibition of full-length HSP90 (unknown origin) 25368984
A2058 IC50 = 5.2 nM 8.28 Cytotoxicity against human A2058 cells in presence of HSF1 knock down treatment 26164188
A-375 IC50 = 6.0 nM 8.22 Cytotoxicity against human A375 cells in presence of HSF1 knock down treatment 26164188
A2058 IC50 = 12.7 nM 7.9 Cytotoxicity against human A2058 cells in absence of HSF1 knock down treatment 26164188
Heat shock protein HSP 90-alpha IC50 = 13.0 nM 7.89 Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by ... 25368984
NON-PROTEIN TARGET EC50 = 14.0 nM 7.85 Cytotoxicity against human GTL16 cells after 72 hrs by CellTitre-Glo assay 25368984
A-375 IC50 = 19.0 nM 7.72 Cytotoxicity against human A375 cells in absence of HSF1 knock down treatment 26164188
Heat shock protein HSP90 IC50 = 28.0 nM 7.55 Inhibition of HSP90 (unknown origin) assessed as down regulation of Hsp70 after ... 25368984
Heat shock protein HSP90 IC50 = 36.0 nM 7.44 Inhibition of HSP90 (unknown origin) assessed as down regulation of c-Met after ... 25368984
Heat shock protein 75 kDa, mitochondrial IC50 = 200.0 nM 6.7 Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues... 29807796

Literature References

PubMed DOI Target Context # Activities
25368984 10.1021/jm501107q NON-PROTEIN TARGET 10
25368984 10.1021/jm501107q Mus musculus 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
25368984 10.1021/jm501107q Heat shock protein HSP90 3
26164188 10.1016/j.bmcl.2015.06.052 A-375 2
26164188 10.1016/j.bmcl.2015.06.052 A2058 2
29807796 10.1016/j.bmcl.2018.05.031 HCT-116 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
25368984 10.1021/jm501107q Heat shock protein HSP 90-alpha 1
29807796 10.1016/j.bmcl.2018.05.031 ADMET 1
29807796 10.1016/j.bmcl.2018.05.031 Heat shock protein 75 kDa, mitochondrial 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine