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Compound Detail

CHEMBL3786377

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C=C(C)Cn1c(SCC(=O)c2cccnc2)nc2sc3c(c2c1=O)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786377
Phase Preclinical
Structure Type MOL
InChI Key MTBHQDDHIYWXDQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.6
MW (Da)
4.28
ALogP
7
HBA
0
HBD
64.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O2S2
MW 411.55
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.41

Activity Summary

EC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 EC50 4.96 4.96 11100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown EC50 = 11100.0 nM 4.96 Inhibition of Hh signaling pathway in mouse TM3 cells assessed as downregulation... 26976215

Literature References

PubMed DOI Target Context # Activities
26976215 10.1016/j.bmcl.2016.03.013 ADMET 1
26976215 10.1016/j.bmcl.2016.03.013 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine