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Compound Detail

CHEMBL3696533

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CN1CCC(O)(C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3696533
Phase Preclinical
Structure Type MOL
InChI Key FNDOSGYXQRCYCL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
0.93
ALogP
6
HBA
2
HBD
105.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16FN3O4S
MW 401.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.62

Activity Summary

Ki 1 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 Ki 9.28 9.28 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 14 Ki = 0.53 nM 9.28 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -

Data from ChEMBL 36 via Core Engine