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Compound Detail

CHEMBL5823812

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C=CC(=O)NCC#Cc1ccc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5823812
Phase Preclinical
Structure Type MOL
InChI Key RVCHDLBBXHZIMQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
4.40
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N5O2S
MW 485.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 26.0 nM 7.58 Biomol Green Assay: Biomol Green (Enzo) is a bioluminescent, homogeneous assay t... -

Data from ChEMBL 36 via Core Engine