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Compound Detail

CHEMBL1502512

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Cc1ccc(-c2csc3ncnc(Sc4nnc(CN5CCCCCC5=O)o4)c23)cc1

Basic Information

ChEMBL ID CHEMBL1502512
Phase Preclinical
Structure Type MOL
InChI Key WDTJJMFFOIUNKQ-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
5.10
ALogP
8
HBA
0
HBD
85.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N5O2S2
MW 451.58
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.00

Activity Summary

EC50 6 meas. best 5.75
IC50 2 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 5.75 5.3967 1780.0 3
Signal transducer and activator of transcription 1-alpha/beta
CHEMBL6101
IC50 5.17 5.17 6702.0 1
Neurotensin receptor type 1
CHEMBL4123
EC50 5.06 5.06 8730.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
IC50 4.91 4.91 12200.0 1
Nucleic Acid
CHEMBL345
EC50 4.82 4.82 15000.0 1
HT-1080
CHEMBL614580
EC50 4.7 4.7 20100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine