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Compound Detail

CHEMBL3700277

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CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](O)CO3)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3700277
Phase Preclinical
Structure Type MOL
InChI Key LCQFWABXVYPPQW-BLVKFPJESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
0.28
ALogP
7
HBA
3
HBD
126.0
PSA (Ų)
0.59
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 C19H17N3O5S
MW 399.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.05

Activity Summary

Ki 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 Ki 9.4 9.31 0.4 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 = 0.4 nM 9.4 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -
Mitogen-activated protein kinase kinase kinase 14 Ki = 0.6 nM 9.22 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -

Data from ChEMBL 36 via Core Engine