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Compound Detail

CHEMBL585917

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O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1)c1cc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL585917
Phase Preclinical
Structure Type MOL
InChI Key DLTOZAQIUILLDJ-OAHLLOKOSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
3.49
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17FNO5PS
MW 409.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 8.22
Ki 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
CHEMBL2288
 IC50 8.22 7.6067 6.0 3
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
CHEMBL2288
 Ki 8.22 8.22 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 IC50 = 6.0 nM 8.22 Inhibition of Pin1 (unknown origin) 23796453
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Ki = 6.0 nM 8.22 Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polar... 19729306
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Ki = 6.0 nM 8.22 Inhibition of Pin1 (unknown origin) 33246256
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 IC50 = 50.0 nM 7.3 Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Esc... 29576270
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 IC50 = 50.0 nM 7.3 Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escheric... 27692510

Literature References

PubMed DOI Target Context # Activities
19729306 10.1016/j.bmcl.2009.08.034 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 1
23796453 10.1016/j.bmcl.2013.05.088 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 1
29576270 10.1016/j.bmc.2018.03.024 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 1
33246256 10.1016/j.bmc.2020.115878 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 1
27692510 10.1016/j.bmc.2016.09.049 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 1

Data from ChEMBL 36 via Core Engine