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Compound Detail

CHEMBL3696722

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C[C@H]1COc2ccc(C#C[C@]3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3696722
Phase Preclinical
Structure Type MOL
InChI Key QGFVIJXZJDBZNA-YBTHPKLGSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
1.35
ALogP
6
HBA
2
HBD
105.8
PSA (Ų)
0.71
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 C20H19N3O4S
MW 397.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.09

Activity Summary

Ki 2 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 Ki 9.52 9.335 0.3 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 = 0.3 nM 9.52 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -
Mitogen-activated protein kinase kinase kinase 14 Ki = 0.7 nM 9.15 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -

Data from ChEMBL 36 via Core Engine