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Compound Detail

CHEMBL3700218

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C[C@H]1COc2ccc(C#C[C@]3(O)CCNC3=O)cc2-c2nc(C(N)=O)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3700218
Phase Preclinical
Structure Type MOL
InChI Key YLVJLYJWERBUMY-OVWNDWIMSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
1.01
ALogP
6
HBA
3
HBD
114.5
PSA (Ų)
0.64
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 C19H17N3O4S
MW 383.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.02

Activity Summary

Ki 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 Ki 10.0 9.525 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 14 Ki = 0.1 nM 10.0 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -
Mitogen-activated protein kinase kinase kinase 14 Ki = 0.89 nM 9.05 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -

Data from ChEMBL 36 via Core Engine