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Compound Detail

CHEMBL4174786

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COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(C(F)(F)F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174786
Phase Preclinical
Structure Type MOL
InChI Key IMCLZLUHJZCWCW-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

392.3
MW (Da)
3.31
ALogP
6
HBA
2
HBD
89.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15F3N4O3
MW 392.34
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.85

Activity Summary

IC50 9 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 6.51 6.245 310.0 4
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 4.13 4.13 73230.0 2
CWR22R
CHEMBL612657
 IC50 4.09 4.09 81400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 IC50 = 310.0 nM 6.51 Inhibition of AKR1C3 (unknown origin) using S-tetralol as substrate in presence ... 28881288
Aldo-keto reductase family 1 member C3 IC50 = 310.0 nM 6.51 Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escher... 29602039
Aldo-keto reductase family 1 member C3 IC50 = 310.0 nM 6.51 Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE)... 35447434
Aldo-keto reductase family 1 member C3 IC50 = 3560.0 nM 5.45 Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (DE) u... 28881288
Aldo-keto reductase family 1 member C2 IC50 = 73230.0 nM 4.13 Inhibition of AKR1C2 (unknown origin) using S-tetralol as substrate by by fluori... 28881288
Aldo-keto reductase family 1 member C2 IC50 = 73230.0 nM 4.13 Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escher... 29602039
CWR22R IC50 = 81400.0 nM 4.09 Antiproliferative activity against human 22Rv1 cells after 72 hrs by sulforhodam... 28881288
CWR22R IC50 = 81400.0 nM 4.09 Antiproliferative activity against human 22Rv1 cells after 72 hrs by sulforhodam... 29602039
CWR22R IC50 = 81400.0 nM 4.09 Antiproliferative activity against human 22Rv1 cells expressing AKR1C3 assessed ... 35447434

Literature References

PubMed DOI Target Context # Activities
28881288 10.1016/j.ejmech.2017.08.046 CWR22R 6
29602039 10.1016/j.ejmech.2018.03.040 CWR22R 4
28881288 10.1016/j.ejmech.2017.08.046 Unchecked 3
28881288 10.1016/j.ejmech.2017.08.046 Aldo-keto reductase family 1 member C3 2
28881288 10.1016/j.ejmech.2017.08.046 Cytochrome c oxidase subunit 2 2
28881288 10.1016/j.ejmech.2017.08.046 Prostaglandin G/H synthase 1 2
35447434 10.1016/j.ejmech.2022.114366 No relevant target 2
28881288 10.1016/j.ejmech.2017.08.046 Aldo-keto reductase family 1 member C2 1
29602039 10.1016/j.ejmech.2018.03.040 Aldo-keto reductase family 1 member C3 1
29602039 10.1016/j.ejmech.2018.03.040 Aldo-keto reductase family 1 member C2 1
29602039 10.1016/j.ejmech.2018.03.040 Unchecked 1
35447434 10.1016/j.ejmech.2022.114366 Aldo-keto reductase family 1 member C3 1
35447434 10.1016/j.ejmech.2022.114366 Aldo-keto reductase family 1 member C2 1
35447434 10.1016/j.ejmech.2022.114366 CWR22R 1

Data from ChEMBL 36 via Core Engine